/NBS monograph _ QC100 .U556 V25/15;1978 C.1 NBS-PUB-C 19

NBS MONOGRAPH 25— SECTION 15

CO

U.S. DEPARTMENT OF COMMERCE / National Bureau of Standards

Standard X-ray Diffraction

Powder Patterns
NATIONAL BUREAU OF STANDARDS

The National Bureau of Standards 1 was established by an act of Congress March 3, 1901. The

Bureau's overall goal is to strengthen and advance the Nation's science and technology and

facilitate their effective application for public benefit. To this end, the Bureau conducts

research and provides: (1) a basis for the Nation's physical measurement system, (2) scientific and technological services for industry and government, (3) a technical basis for equity in trade, and (4) technical services to promote public safety. The Bureau's technical work is performed by the National Measurement Laboratory, the National Engineering Laboratory,

and the Institute for Computer Sciences and Technology.

THE NATIONAL MEASUREMENT LABORATORY provides the national system of

physical and chemical and materials measurement; coordinates the system with measurement

systems of other nations and furnishes essential services leading to accurate and uniform

physical and chemical measurement throughout the Nation's scientific community, industry,

and commerce; conducts materials research leading to improved methods of measurement,

standards, and data on the properties of materials needed by industry, commerce, educational

institutions, and Government; provides advisory and research services to other Government

Agencies; develops, produces, and distributes Standard Reference Materials; and provides

calibration services. The Laboratory consists of the following centers:

Absolute Physical Quantities2 — Radiation Research — Thermodynamics and

Molecular Science — Analytical Chemistry — Materials Science.

THE NATIONAL ENGINEERING LABORATORY provides technology and technical

services to users in the public and private sectors to address national needs and to solve

national problems in the public interest; conducts research in engineering and applied science

in support of objectives in these efforts; builds and maintains competence in the necessary

disciplines required to carry out this research and technical service; develops engineering data

and measurement capabilities; provides engineering measurement traceability services; develops test methods and proposes engineering standards and code changes; develops and

proposes new engineering practices; and develops and improves mechanisms to transfer

results of its research to the utlimate user. The Laboratory consists of the following centers:

Applied Mathematics — Electronics and Electrical Engineering2 — Mechanical

Engineering and Process Technology2 — Building Technology — Fire Research —

Consumer Product Technology — Field Methods.

THE INSTITUTE FOR COMPUTER SCIENCES AND TECHNOLOGY conducts

research and provides scientific and technical services to aid Federal Agencies in the selection,

acquisition, application, and use of computer technology to improve effectiveness and

economy in Government operations in accordance with Public Law 89-306 (40 U.S.C. 759),

relevant Executive Orders, and other directives; carries out this mission by managing the

Federal Information Processing Standards Program, developing Federal ADP standards

guidelines, and managing Federal participation in ADP voluntary standardization activities; provides scientific and technological advisory services and assistance to Federal Agencies; and

provides the technical foundation for computer-related policies of the Federal Government.

The Institute consists of the following divisions:

Systems and Software — Computer Systems Engineering — Information Technology.

'Headquarters and Laboratories at Gaithersburg, Maryland, unless otherwise noted: mailing address Washington, D.C. 20234.

; Some divisions within the center are located at Boulder, Colorado, 80303.

The National Bureau of Standards was reorganized, effective April 9, 1978.
not Q cc-Gcc

Standard X-ray Diffraction ac oo

Powder Patterns ^"(ld

Section 15— Data for 112 Substances ifl^s

Marlene C. Morris, Howard F. McMurdie, Eloise H. Evans,

Boris Paretzkin, Johan H. de Groot, Brenda S. Weeks,

and Rainer J. Newberry

International Centre for

Diffraction Data

Camden R. Hubbard and Simon J. Carmel

National Measurement Laboratory

National Bureau of Standards

Washington, D.C. 20234

U.S. DEPARTMENT OF COMMERCE, Juanita M. Kreps, Secretary

Dr. Sidney Harman, Under Secretary

Jordan J. Baruch, Assistant Secretary for Science and Technology

\)S NATIONAL BUREAU OF STANDARDS, Ernest Ambler, Director

Issued October 1978
Library of Congress Catalog Card Number: 53-61386

National Bureau of Standards Monograph 25

Section 15 — Data for 112 Substances

Nat. Bur. Stand. (U.S.), Monogr. 25-Sec. 15,204 pages (Oct. 1978)

CODEN: NBSMA6

U.S. GOVERNMENT PRINTING OFFICE

WASHINGTON: 1978

For sale by the Superintendent of Documents, U.S. Government Printing Office, Washington, D.C. 20402

Price $4 Stock No. 003-003-01986-1
CONTENTS

Page

Introduction 1

Experimental patterns:

Aluminum iron oxide, AlFe0 3 7 Aluminum sulfate, Al2 (30^)3 8

Ammonium cadmium bromide, (NH^ ) ^CdBrg 9

Ammonium strontium sulfate, (NHit

) 2 Sr (SO^ ) 2

- 11

Ammonium zinc chloride, (NHi^^ZnCls 12

Antimony bromide, a-SbBr3 13

Barium cadmium chloride hydrate,

BaCdCl4 -4H2 0 14

Barium chromium oxide, Ba3(CrOi+

) 2 16

Barium manganese oxide, Ba(MnOi+

) 2 17

Barium nitrite hydrate, Ba(N02

) 2 -H2 0 18

Beryllium sulfate, BeSO^ 20

Cadmium titanium oxide, CdTi0 3 21

Calcium chromium oxide, Ca3(Cr0lt ) 2 22

Calcium fluoride phosphate hydrate,

CaFP0 3 -2H2 0 24

Cesium iodate, CsI0 3 26

Chromium phosphate hydrate, CrPOit -6H2 0 27 Cobalt hydroxide, B~Co(0H) 2 29

Cobalt tin oxide, Co2 SnO[t 30

Creatinine, Cit H7 N 3 0 31

Iron carbonate, siderite, FeC0 3 32

Iron phosphate, FePO^ 33

Iron titanium oxide (ilmenite) , FeTi03 34

Lanthanum titanium oxide, La2Ti2 07... 35

Lead hydrogen phosphate, PbHPO^ 37

Magnesium chromium oxide hydrate,

MgCrCv 5H2 0 39

Manganese phosphate, Mn2 P2

C>7 41

Manganese titanium oxide (pyrophanite)

,

MnTi0 3 42

Niobium silicide, a-Nb 5 Si3 43

Niobium silicide, g-Nb 5 Si 3 44

Potassium borate hydroxide hydrate,

K2 B1+ 05 (OH) 4 -2H2 0 46

Potassium chromium oxide (lopezite)

,

K2 Cr2 07 47

Potassium iodate, KIO3 48

Potassium lead phosphate, K2 Pb(P03)it 50

Potassium lead selenate, K2 Pb(SeOit

) 2 52

Potassium molybdenum oxide, KjjMoO^ 53

Potassium sodium tartrate hydrate,

CitH^KNaOg* 4H2 0 55

Potassium strontium chromium oxide,

K2 Sr(Cr04 ) 2 57 Potassium strontium selenate, K2 Sr (SeO^) 2

. . 58

Rubidium barium molybdenum oxide,

Rb2 Ba(MoOit

) 2 59

Rubidium chromium oxide, Rb2 Cr2C>7 60

Rubidium iodate, RbIC>3 62

Rubidium lead molybdenum oxide,

Rb2 Pb(Mo04 ) 2 63

Rubidium strontium chromium oxide,

Rb2 Sr(CrOit

) 2 64

Rubidium strontium sulfate, Rb2Sr (SO^) 2

. . . . 65

Sodium acetate hydrate, C2 H3Na02

' 3H2 0 66

Sodium aluminum sulfate hydrate (soda alum)

,

NaAl(S04 ) 2' 12H2 0 68

Sodium calcium phosphate, 3 _ NaCaP0^ 69

Sodium cobalt nitrite, Na 3 Co(N02 )6 70

Sodium hydrogen carbonate hydrate, trona,

Na 3 H(C0 3 ) 2

' 2H2 0 71

Sodium magnesium sulfate (vanthoff ite)

,

Na 6Mg (SO4) i, 72

Strontium vanadium oxide, Sr 3 (V0lt )2 73

Thallium lead sulfate, Tl 2 Pb (SO^ 74

Thallium strontium sulfate, Tl 2 Sr (SO^) 2

- • • • 75

Tin arsenide, Sn 3 8As 3 76

Calculated patterns:

Aluminum plutonium, Al 3PU 77

Aluminum rhenium, AIRe 79

Aluminum rhenium, Al 12Re 80

Aluminum rhodium, AlRh 82

Aluminum ruthenium, AlRu 83

Aluminum ruthenium, AlgRu 84

Aluminum samarium, AlSm2 86

Aluminum samarium, AIS1113 88

Aluminum samarium, Al 2 Sm 90

Aluminum samarium, Al 3 Sm 91

Aluminum technetium, AlgTc 93

Aluminum terbium, Al 2 Tb 95

Aluminum terbium, Al 2 Tb 3 96

Aluminum thorium uranium, AlgThU 98

Aluminum tungsten, A1 5W, 6-phase 100

Aluminum vanadium, AI10V 102

Aluminum vanadium, Alj q 25V 104

Aluminum vanadium, AI23V4 106

Aluminum vanadium, Al^^Vj, a '-phase 108

Aluminum ytterbium, A^Yb Ill

Aluminum yttrium, Al 3Y 112

Amobarbital, form I, 1 Hj 9^2^ 3 114

Amobarbital, form II, Cj j Hj 9^2^ 3 117

Amphetamine sulfate, (+)-, Ci8H 2 8N 2°4 s 119

Antimony cobalt, CoSb 121

Antimony cobalt, CoSb2 122

Antimony cobalt titanium, CoSbTi 124

Antimony cobalt vanadium, CoSbV 125

Barbital, form I, CgH12N20 3 126

Barbital, form II, C 8 H12N203 128

Barbital, form IV, C e H 12N2 03 130

Bufotenine, Ci 2 Hi 6 N 2 0 133

Calcium borate, CaB2 0it 136

Chromium cobalt niobium, CoCrNb 140

Chromium cobalt tantalum, CoCrTa 142

Cobalt gallium niobium, Coi^Gag 5Nb 144

Cobalt gallium tantalum, Co^sGao.sTa 146

Cobalt germanium, Co^Ge-j 148

Cobalt germanium niobium, Coi^Geg jNb 150

Cobalt germanium tantalum, Co^

_

5Geg > sTa. . . . 152

Cobalt holmium, Cog f 2 Hoi2 154

Cobalt magnesium, Co2Mg 156

Cobalt molybdenum, C02M03 158

Cobalt molybdenum, C07M06 160

Cobalt molybdenum silicide, Co3Mo 2 Si 162

Cobalt niobium silicide, Co3Nbit Si 7 164

Cobalt niobium tin, Co 2NbSn 166

Cobalt platinum, CoPt (disordered) 167

Cobalt platinum, CoPt (ordered) 168

Cobalt platinum, CoPt 3 (disordered) 169

Cobalt platinum, CoPt 3 (ordered) 170

Cobalt plutonium, CoPu 3 171

Cobalt samarium, Co 2 Sm 173

Cobalt tin vanadium, Co2SnV 174

Cobalt tin zirconium, Co 2 SnZr 175

Cobalt vanadium silicide, Co2VSi 176
CONTENTS - (continued)

Metharbital, CgH1

it N 2 0 3 177

Silicon oxide (low cristobalite) , Si02 180

Cumulative indices

(Circular 539, Volumes 1-10 and

Monograph 25, Sections 1-15 inclusive)

1. Inorganic 183

2. Organic 197

3. Mineral 198

iv
ERRATA

A book has been published containing card images of NBS Standard X-ray Diffraction Powder Patterns 1

. During preparation of the book, some errors were found and corrected on the card images. A list of them

is available on request. The corrections below are in addition to those included on the card images.

Monograph 25

Sec. 14, p. 1, col. 1, footnote at asterisk: the zip code should be 94305.

p. 12, at 29 = 45.75, d should be 1.981.

p. 13, under Optical Data , delete the words "2V is large" and substitute the words "The optical

sign is (+) and 2V = 88.

p. 25, at d = 3.114, delete the hkJl 301.

p. 26, at d = 1.3085, hkl should be 632.

Sec. 7, p. 60, in the paragraph "Structure," the space group should be P42/mbc.

ipowder Diffraction Data from the Joint Committee on Powder Diffraction Standards Associateship at the

National Bureau of Standards (1976) . ( JCPDS-International Centre for Diffraction Data, 1601 Park

Lane, Swarthmore, PA, 19081, $150.00.)

STANDARD X-RAY DIFFRACTION POWDER PATTERNS

The following copies may be obtained from the National Technical Information Service, 5285 Port

Royal Road, Springfield, Virginia, 22161. Where these publications are identified with a number, it must

be used in ordering. They are available in hardcopy or microfiche; the price is not fixed and will be

furnished on request.

NBS Publication Number NBS Publication Number

Circular 539, Volume 1 .... . PB 178 902 Monograph 25, Section 1 . . . . . . . .PB 178 429

Volume 178 903 Section 2 . . . . . . . .PB 178 430

Volume 3 .... . 178 904 Section 3 . . . . 178 431

Volume 4 . . . . 178 905 Section 4 Volume 5 . . . . PB 178 906 Section 5 Volume 6 .... . PB 178 907 Section 6

Volume 7 .... . PB 178 908 Section 7 Volume 8 . . . . PB 178 909 Section 8 . . . . . . . .PB 194 872

Volume 178 910 Section 9 . . . . 72- 50002

Volume 10. . . . 178 911 Section 10. . . . 72- 51079

Section 11. . . . 74- 50183

Section 12. . . . . . . COM 75- 50162

Section 13. . . . . . . .PB 254 073

Section 14. . . . 272 372

Also, until the present supply is exhausted, the following issues are for sale from the Superintendent of Documents, U. S. Government Printing Office, Washington, D. C. 20402. Order by given catalog

number, and add 25% to the price, for other than U. S. mailing.

Catalog Number Price

Section 11 SN 003-003-01234-3 $1.55

Section 12 SN 003-003-01376-5 1.50

Section 13 SN 003-003-01629-2 1.80

Section 14 SN 003-003-01842-2 2.75

v

STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Section 15. Data for 112 Substances

by

Marlene C. Morris, Howard F. McMurdie, Eloise H. Evans,

Boris Paretzkin, and Johan H. de Groot

Assisted by Brenda S. Weeks and Rainer J. Newberry*

JCPDS - International Centre for Diffraction Data

and

Camden R. Hubbard and Simon J. Carmel

National Bureau of Standards

Standard x-ray diffraction patterns are presented for 112 substances. Fiftyfour of these patterns represent experimental data and 58 are calculated. The

experimental x-ray powder diffraction patterns were obtained with an x-ray diffractometer. All d-values were assigned Miller indices determined by comparison

with computed interplanar spacings consistent with space group extinctions. The

densities and lattice constants were calculated and the refractive indices were measured whenever possible. The calculated x-ray powder diffraction patterns were computed from published crystal structure data. Both peak height and integrated

intensities are reported for the calculated patterns.

Key words: Crystal structure; integrated intensities; lattice constants; peak

intensities; powder patterns; reference intensities; standard; x-ray diffraction.

INTRODUCTION

The Powder Diffraction File is a continuing

compilation of diffraction patterns gathered from

many sources. Produced and published by the JCPDS

- International Centre for Diffraction Data, 1 the

File is used for identification of crystalline

materials by matching d-spacings and diffraction

intensity measurements. Under the partial sponsorship of the JCPDS, the program at the National

Bureau of Standards contributes new data to this

File. Our work also aids in the evaluation and

revision of published x-ray data and in the development of diffraction techniques. This report

presents information for 112 compounds (54 experimental and 58 calculated patterns) , and is the

twenty-fifth of the series of "Standard X-ray

Diffraction Powder Patterns." 2

*Present address: c/o Geology Dept., Stanford

Univ., Stanford, Calif. 94305

1 JCPDS- International Centre for Diffraction Data

1601 Park Lane, Swarthmore, PA. 19081. This

Pennsylvania non-profit corporation functions in

cooperation with the American Ceramic Society,

the American Crystallographic Association, the

American Society for Testing and Materials, The

Clay Minerals Society, The Institute of Physics,

the Mineralogical Association of Canada, the

Mineralogical Society of America, The Mineralogical Society of Great Britain and Ireland, the

National Association of Corrosion Engineers, and

the Societe Frangaise de Mineralogie et de

Cr istallographie

.

2 See previous page for other published volumes.

EXPERIMENTAL POWDER PATTERNS

Sampl

e

. The samples used to make NBS patterns

were obtained from a variety of sources or were prepared in small quantities in our laboratory.

Appropriate annealing or recrystallization of the

sample improved the quality of most of the

patterns. A check of phase purity was provided by

indexing the x-ray pattern.

Optical data . When reported, optical measurements were made by grain immersion methods, in

white light, using oils standardized in sodium

light, in the refractive index range 1.49 to 2.1

[Hartshorne and Stuart, 1970]

.

Interplanar spacings . For spacing determinations, a shallow holder was packed with a sample

mixed with an internal standard. Choice of the

standard was determined by the need for low angle

and unobstructed reflections. The amount of standard was estimated so that the intensity of its

strongest peak would be about equal to the intensity of the strongest peak of the sample.

To avoid errors associated with aberrations

at the very top of the peaks, the readings of 26 were taken at positions about 20% of the way down

from the top, and in the center of the peak width.

The Kc*2 peaks were occasionally read to assist in

establishing a Kaj peak position, but K012 peaks

were not reported.

At low angles, Ko^ and K012 peaks were unresolved for both the sample and the internal standard. The internal standard corrections were established from the theoretical values for Kaj

and were applied to the unresolved, low angle

peaks as well as to the resolved Kaj peaks in the

higher angle regions. If the internal standard

correction varied along the length of the pattern,

linear interpolations were used.

1
The internal standards used were of high

purity (99.99%). The lattice constants used for

them at 25 °C are given in the table below; the

29 angles were computed using cell dimensions un- corrected for index of refraction.

Calculated 29 Angles, CuKct] X = 1.540598A

hkH

W

a=3. 16524A

+.00004

Ag

a=4. 08651A

±.00002

Si

a=5.43088A

±.00004

110

111

200

211

220

310

311

222

321

400

331

420

422

511/333

440

531

620

533

444

40.262

58.251

73.184

86.996

100.632

114.923

131.171

153.535

38.112

44.295

64.437

77. 390

81. 533

97.875

110.499

114.914

134.871

156.737

28. 443

47. 303

56. 123

69.131

76. 377

88.032

94. 954

106. 710

114. 094

127. 547

136. 897

158.638

The new internal standard Si powder is available as Standard Reference Material 640 [1974]

.

The lattice constant for the Si was refined from

multiple powder data measurements made with

tungsten as an internal standard [Swanson et al.,

1966] . Cell parameter data were also collected

for a single crystal from the boules ground to prepare the powder. The lattice parameters from

the two methods agreed within 3 parts in 10 5 [Hubbard et al. 1975]. D-spacing results using

SRM 640 will be in agreement with patterns

recorded in this series of monographs since 1966.

axes. For centered monoclinic cells, the transformed cell is the centered cell with the three

shortest non-coplanar vectors.

A computer program [Evans et al. , 1963]

assigned hkil's and refined the lattice constants.

Cell refinement was based only upon 20^3 values

which could be indexed without ambiguity. The

program minimized the value Z (90bs -©caic

) 2

• The

estimated standard deviations (e.s.d.'s) of the

reciprocal cell parameters were determined from

the inverse matrix of the normal equations. The

program calculated the e.s.d.'s of the direct

cell constants by the method of propagation of

errors. Since 1973, the e.s.d.'s derived by the

computer program have been increased by 50% in

order to reflect more truly the uncertainty in

the lattice constants. A similar increase should

also be applied to all lattice constants in earlier publications of this series. The e.s.d.'s in

the least significant figures are given in parentheses following the lattice constants.

In indexing cubic patterns, multiple hkJl's were not utilized in the refinement or reported.

Instead, the single appropriate index having the

largest h was listed. The number of significant

figures reported for d-values varied with the

symmetry and crystallinity of each sample.

Densi ti es . These were calculated from the

specified lattice constants, the Avogadro number

6.0220943 x 10 23 [Deslattes et al. , 1974] and

atomic weights published by IUPAC [1972].

Intensity measurements . it was found that

samples which gave satisfactory intensity patterns usually had an average particle size smaller than 10 um, as recommended by Alexander et al.

[1948] . In order to avoid the orientation effects

tfhich occur when powdered samples are packed or

Dressed, a sample holder was made that had in its

;op face a rectangular cavity which extended to

me end of the holder. To prepare the sample, a jlass slide was clamped over the top face to form

1 temporary cavity wall (see Figure 1) , and the

All of our spacing measurements were recorded

at 25 ± 1 °C on a dif fractometer equipped with a focusing graphite or lithium fluoride crystal

monochromator located between the sample and the

scintillation counter. Pulse height discrimination was used as well. All measurements were performed using copper radiation: A (CuKaj , peak)=

1.540598A [Deslattes and Henins , 1973].

Structure, lattice constants . The space groups were listed with short Hermann-Mauguin symbols as well as the space group numbers given in the

International Tables for X-ray Crystallography

,

Vol . I [1952]

.

Orthorhombic cell dimensions were arranged

according to the Dana convention b>a>c [Palache

et al. , 1944] . Monoclinic and triclinic lattice

constants were transformed if necessary in order

to follow the convention of Crystal Data [1973]

.

For primitive cells, the transformed cell axes

are an alternate labelling of the reduced cell

2
powdered sample was allowed to drift into the end

opening while the holder was held in a vertical

position. With the sample holder returned to a horizontal position, the glass slide was carefully removed so that the sample could be exposed

to the x-ray beam (as shown in Figure 2) . If the

sample powder did not flow readily, or was prone

to orient excessively, approximately 50 volume

percent of finely ground silica-gel was added as

a diluent. The intensities of the diffraction

lines were measured as peak heights above background and were expressed in percentages of the

strongest line. Any intensity larger than 20 was

rounded to the nearer multiple of 5. At least 3 patterns for intensity measurements were prepared

for each sample to check reproducibility.

Reference Intensity Ratio, I/I coruncj um . The

reference intensity ratio, TJT ; nas tieen defined

as the direct ratio of the intensity of the

strongest reflection of a sample, to the intensity of the reflection 113 (hexagonal) of corundum

(ct-Al 2 0 3 ) [Visser and de Wolff, 1964]. The ratio

is tabulated for copper K5 radiation, for a 1:1

mixture by weight of the sample and corundum.

A new procedure has been adopted, to achieve

greater statistical accuracy [Hubbard and Smith,

1977] . For any weight fractions of sample and

corundum, xs and x

c

(x s = l-xc ), intensities 1(h)

and I (k) are measured for several sets of reflections h and k, usually within the same region of

28, to provide indications of possible preferred

orientation, extinction, or other systematic

errors. The reference intensity ratio is then

given by

I (h 0 ) x I rel — (k) 1(h)

c c — —

I (113) x I rel

(h) I(k)

c s — —

and ( hp ) indicates specifically which reflection

was chosen for tabulation purposes. For each of our patterns, the reflection (hp_) will be the one with 1=100 since only copper radiation was used.

Typically, at least 3 sets of reflections and 2 mountings of the mixture were used to obtain 6 or more values for the reference intensity ratio,

I/I . These values yield the tabulated average

<I/IC

^>. From these data, the e.s.d., A, was obtained from

n

A = .1 | (I/I ) . - <I/I >| i=l ' c i N c

' n

where n is the number of measurements of the ref- erence intensity ratio. The e.s.d. in the least

significant figures is given in parentheses.

Format of tables . Part way through the preparation of this monograph, the printing of the

data was computerized for the experimental patterns. In the new format, superimposed reflections were treated in one of two ways. If a dspacing had only two possible indices, an M was

added to the d-spacing which was repeated on the

next line, but with the second index. However,

if there were more than two possible indices, a + sign was used in like manner. In both cases, the

composite intensity was printed only once and

aligned with the first reflection. The symbol

"1L" in the intensity column was used to indicate

"less than 1."

CALCULATED POWDER PATTERNS

Since some substances of interest are not

readily available for experimental work, powder

patterns were calculated from published crystal

structure data. The FORTRAN program used for the

computations was developed by Clark, Smith and

Johnson [1973] and modified at NBS

.

Lattice parameters . Before the computations

of the patterns, any necessary changes were made

in the lattice constants in order to make them

consistent with the revised value of X(CuKaj)=

1.540598A [Deslattes and Henins, 1973]. Both the

altered and the original published values are

given. A lattice constant arrangement which follows the conventions of Crystal Data has been re- ferred to as the "CD cell." In several of the

calculated patterns, the literature lattice constants, the atom positions, and hence the final

patterns were not given in the CD arrangement.

For cross-reference purposes, the CD cell was calculated separately and included in the text.

Scattering factors . Whenever possible, the

same scattering factors were used which the

author of the reference article specified. Otherwise, the factors were taken directly from the

International Tables for X-ray Crystallography

,

Vol. Ill, [1962]. The factors were corrected for

dispersion if the author had done so.

Thermal parameters . The computer program

used thermal parameter data of only two forms,

O O the isotropic B 's (A ) or the anisotropic B. .'s in

the following expressions: 1 -'

(-B sin 2 0)/X 2 e

or

- (h 2

e 11 +k 2 B22 + £

2 B3 3+2hkB 12 +2h5,Bi3 + 2kJ>82 3) •

Other thermal parameters were converted to one of

these two forms. The isotropic parameters were

3
used directly, if given by the structure reference. In a few of our patterns, anisotropic

parameters were also used directly as given by

the structure reference; in other work, instead

of using given anisotropic parameters, approximately equivalent isotropic values were substituted as defined by:

311622S33

Structural information . The atom positions

used in these calculated patterns varied somewhat

in the degree of reliability. In our text, when

the expression "the structure was determined

by..." was used, the atomic parameters in the

reference cited had been calculated from refinement of single crystal data. Otherwise, the

atomic positions had been derived by analogy with

similar compounds whose structure was known. In cases where isostructural relationships were used,

the atoms were in fixed special positions or the

ionic radii were closely related to the corres- ponding radii of the atoms in the known structure.

Integrated intensities . The theoretical integrated intensity of reflection i on the

"absolute-relative" scale is I?bs/K, as defined

by Hubbard, Evans, and Smith [1976] in the equation

abs 1 1 1 I. M.Lp. F.T. 2 1 = 1 1

1 1 1

1

2yV2

where

F is the structure factor

T is the thermal correction

Lp = l+cos 2 29

sin2 8cos6

is the Lorentz-polarization term

M is the multiplicity for the reflection i

y is the linear absorption coefficient

V is the volume of the unit cell

When the largest integrated intensity was assigned a relative value of 100 and all other

reflections were scaled relative to it, the

intensities were placed on the relative intensity

scale (I re -'") . Relative intensities were rounded

to the nearest integer value before being listed,

and reflections with i^el i ess than 0.7 were

omitted.

The primes denoted the values for the largest

integrated intensity. In earlier Monographs

(1969-1975), a different scale factor,

reported which is related to y

NBS

was

NBS 2uV^

From y, the theoretical value of the Reference

Intensity Ratio, I/I , was calculated:

c

I/I

c c

where p is the density and the subscript c represents corundum (C1-AI2O3) .

For refined structures, the value of I/Ic was

given. For those phases whose structures were postulated or were based only on analogy to other

powder patterns, I/I c was not included and any

intensity above 20 was rounded further, to the nearer multiple of 5.

I/I

c and y are each based on the single

strongest reflection, not on the overlapping sum

of superimposed reflections.

Peak heights . The purpose of calculating

peak height intensity was to provide a tabulated

pattern similar to what might be obtained from

experimental diffractometer measurements. For

each predicted reflection, Cauchy profiles cen- tered at both the a,\ and the 0.2 peak positions

were calculated and summed, forming a simulated

powder pattern. The full width at half-maximum

(FWHM) was allowed to vary to represent the

changing FWHM as a function of 26. [The values of

the FWHM vs 26 are given in the table below] . The

resultant simulated powder pattern was then analyzed for peaks. In the regions of the predicted

reflections several reflections could have identical or similar 26 angles and produce only one composite peak in the simulated pattern. The 26

angle of the composite peak was assigned the hki

of the reflection having the greatest contribution to the peak height intensity. If any other

peak contributed more than 10% of the intensity

toward the composite peak height intensity, a plus

sign(+) was appended to the hki. Peaks due solely

to 0.2 lines were omitted. If an a\ peak and an

C12 peak overlapped, the reflection was listed

only when it contributed a significant intensity

(>10%) at the peak 26.

Scale factor (integrated intensities) . The

scale factor, y, was defined to convert the tabulated i^el to the "absolute-relative" scale

[Hubbard, Evans, and Smith, 1976]. That is:

M ' Lp '1 F ' T

'

1

2

and

200yV2

r abs

rel

The peak search routine located peaks only

at 26 angles which were a multiple of 0.02°.

26 26

CuKct! FWHM CuKai FWHM

0° 0.12° 140 0.230

20 .12 145 .255

40 .12 150 .285

60 .125 155 .315

80 .130 160 .360

100 .135 162.5 .410

120 .155 165 .500

130 .185

4
UNITS

In this publication the Angstrom unit (10A=lnm) was selected for presentation of the d-spacings

and lattice parameters to maintain consistence

with (a) the earlier publications of Standard X- ray Diffraction Powder Patterns (Circular 539

volumes 1-10 and Monograph 25 sections 1-15), (b)

the publications of the International Union of

Crystallography: Acta Crystallographica and the

Journal of Applied Crystallography, and (c) the

continuing publication of cards and search manuals

of the Powder Diffraction File (now consisting of

nearly 30,000 entires). The PDF search manuals

are based on the d-spacing in A of the three

strongest lines. Consistent with the choice of the

A unit for length, the volume of the unit cell is

expressed in A

3 (=1 x 10 -30 m

3 ). Other reported

parameters and their units are density in g/cm 3

(1 gm/cm 3 = 10 -3 kg/m 3

) and the linear absorption

coefficient in cm

-1

.

REFERENCES

Alexander, L. , Klug, H. P. and Kummer, E. (1948).

J. Appl. Phys., 19, No. 8, 742.

Clark, CM. , Smith, D.K. , and Johnson, G.G., Jr.

(1973) . A FORTRAN IV Program for Calculating X-ray Powder Diffraction Patterns, Version

5, Dept. of Geosciences, Pennsylvania State

Univ., University Park, PA 16802.

Crystal Data (1973). (3rd. Ed. Published jointly

by the U. S. Department of Commerce, National

Bureau of Standards, Washington, D. C. 20234,

and the Joint Committee on Powder Diffraction

Standards, 1601 Park La., Swarthmore, PA 19081)

.

Deslattes, R.D. and Henins, A. (1973). Phys. Rev. Lett. 31, 972.

Deslattes, R. D., Henins, A., Bowman, H. A.,

Schoonover, R.M. , Carroll, C.L., Barnes, I.L.,

Machlan, L.A. , Moore, L. J., and Shields, W.R.

(1974) . Phys. Rev. Lett. 33, 463.

Evans, H.T., Jr., Appleman, D. E. and Handwerker,

D.S. (1963), Report #PB 216188, U. S. Dept. of

Commerce, National Technical Information Center

5285 Port Royal Rd. , Springfield, VA 22151,

$3.50.

Hartshorne, N.H. and Stuart, A. (1970). Crystals

and the Polarizing Microscope (Edward Arnold

and Co . , London , 4th Ed .

)

Hubbard, C. R. , Evans, E. H., and Smith, D. K.

,

(1976). J. Appl. Cryst., 9, 169.

Hubbard, C. R. and Smith, D. K. (1977) . Advances

in X-ray Analysis, 20, (Plenum Publishing Corporation, 227 West 17th St., New York, NY 10011)

p. 27.

Hubbard, C. R. , Swanson, H. E., and Mauer, F. A. (1975). J. Appl. Cryst. 8, 45.

International Tables for X-ray Crystallography , I

(1952). (The Kynoch Press, Birmingham, Eng.),

Ibid. Ill (1962). Pgs. 202, 210, 213, 214.

International Union of Pure and Applied Chemistry

(1972). Pure Appl. Chem. 30, Nos. 3-4, 639.

ISCC-NBS Centroid Color Charts, SRM 2106, or Color

Kit, SRM 2107 which contains both SRM 2106 and

Color, an NBS Special Publication #SP440. These

can be obtained from the National Bureau of

Standards, Office of Standard Reference Materials, Washington, D. C. 20234. Current prices

will be quoted on request.

Palache, C, Berman, H. and Frondel, C. (1944).

Dana's System of Mineralogy (John Wiley and

Sons, New York, 7th Ed.), J, 6. Standard Reference Material 640 (1974) , X-ray

Diffraction Standards, obtainable from the

National Bureau of Standards, Office of Standard Reference Materials, Washington, D. C. 20234. Current price will be quoted on request.

Swanson, H. E. , Morris, M. C, and Evans, E. H. (1966). Nat'l Bur. Std. U.S. Monograph 25,

Sec. 4, 3. Visser, J.W. and de Wolff, P.M. (1964). "Absolute

Intensities," Report 641.109, Technisch Physische Dienst, Delft, Netherlands.

5

Aluminum Iron Oxide, AlFe0

3

Sample

The sample was prepared by mixing solutions of

A1(N0 3

) 3 , Fe(N0 3) 3

, and NHj+OH. Hydroxides of

aluminum and iron precipitated and were heated

1/2 hr. at 1350 °C.

Color

Gray brown.

Structure

Orthorhombic , Pc2in(33) or Pcmn (62), Z = 8,

isostructural with GaFe0 3 [Dayal et al., 1965].

Lattice constants of this sample:

a = 8.566(2) A

b = 9.249(1)

c = 4.989(1)

a/b = 0.9262

c/b = 0.5394

Volume 0 395.2 A

3

Density

(calculated) 4.397 g/cm 3

Reference intensity

I/I , = 1.04(8) corundum

Additional patterns

1. PDF card 11-562 [Atlas and Sumida, 1958]

2. PDF card 18-633 [Dayal et al., 1965]

References

Atlas, L. M. and Sumida, W. K. (1958). J. Amer.

Ceram. Soc. 4^, 150.

Dayal, R. R. , Gard, J. A., and Glasser, F. P. (1965). Acta Crystallogr. 18, 574.

O CuKctj X = 1.540598 A; temp. 25±1 °C

Internal standard Si, a = 5. 43088 A

d(A) I hkl 29(°)

6.28 13 1 1 0 14.09

4.626 5 0 2 0 19.17

4.314 3 1 0 1 20.57

3.907 e 1 1 1 22.74

3.250 5 2 0 1 27.42

3.146 30 2 2 0 28.35

3.066 6 2 1 1 29. 10

2.900 35 1 3 0 30.81

2.729 c •a 1 0 3 2.79

2.658 100 2 2 1 33.69

2.506 20 1 1 35.81

2.495 17 0 0 2 35.96

2.478 9 3 0 1 36.22

2.408 13 0 1 2 37.32

2.394M 25 1 0 2 37.54

o a (A)

2.394M 3 l 1 37.54

2.320 4 1 l 2 26.78

2.313 2 o 4 o JO • 7 1 2.237 1 i 3 H V • & 3 2.196 1 5 o 2 2

2. 185 30 3 2 1 41 .29

2. 141 4 4 0 C 42.18

2. 127 1 4 2 p *? C. • * f 2.099 2 I -M • U 3 2. 033 2 2 4 o A A c: 9

1.969 6 4 0 1 46.07

1 .94 0 15 0 3 2 46. 80

1 .93 1 I 7 3 3 i Hf »Ul

1 .89 1 e 1 3 2 t C . V 7

1 . 879 3 3 o 2

1 .8085 6 1 5 0 50.42

1 .7676 4 2 3 2 51.67

1 . 6959 1 2 q 4 c

a a . A*a w *t * Uj

1.1 69 1

5

1 6 3 4 1 C A 1 Q — H • X O

1 . 6243 2 4 2

1 .5519 2 3 5 0 59.52

1 .5390 e 1 2 ec. 07

1 . 5295M 4 5 2 \ fin .40

1 . 5295M 2 j 3 C V . *• o

1 .4974 1 4 5 nyj

1 .4861 ie 0

C 2 62.44

1 .4825 40 3

C 1 62.61

1 . 458

1

i 3 4 o£ AT "7 Q

1 .4370M 30 4 •a C *# . O J

1 .4370M 3 o •a•j oh . a j

1 .4278 1 0 6 0 0 65 .30

1 .3923 c 2 6 i 67. 18

1 .3847 1

1

2 3 3 67 • 60

1 . 3724M 3 e 0 1 t C • £ ^5 1 . 3724M 2

-a

1.3501 10 c 2 2 69.58

1 .3060 3 1 7 0 72.29

1 .2962 1 1 6 2 72.92

1.2843 4 5 3 2 73.71

1 .2628 4 1 7 1 75.18

1.2355 3 0 1 4 77.14

7
Aluminum Sulfate, A1

2 (S04

) 3

Sample CuKctj A = 1.540598

0A; temp . 25±1 °C A sample of AI2 (SO^) 3

« 18H2 0 was obtained from o Fisher Scientific Co., New York. It was heated

at 600 °C for 6 hours to produce the anhydrous

Internal standard w, a = 3.16524 A

o salt. d(A) I hkX. 20 (°)

Color

Colorless 5.82 35 0 1 2 15.21

4. 221 14 1 0 4 21 .03

Structure 4. 024 1L 1 1 0 22.07

Hexagonal, R3 (148) , Z = 6, ITniara, lyobj

.

3.502 100 1 1 3 25.41

Lattice constants of this sample:

3.317 1 2 0 2 26.86

a = 8.055(1) A 2.915 1 7 0 2 4 30.65

c = 21.191(5) 2.654 16 1 1 6 3 3.74

2.618 10 2 1 1 34.22

c/a = 2.6307 2. 560 1 1 2 2 35.02

2. 361 3 2 1 4 38.08

Volume 0 1191.0 A 2. 327 20 3 0 0 38 .66

2. 285 1 0 2 7 39.40

Density 2. 209 5 3 0 3 40. £2

(calculated) 2.863 g/cm 3 2. 033 40 1 1 9 44.53

1 .989 2 2 1 7 45.57

Reference intensity

( _ ( JI LillUUill 1. 942 3 3 0 6 46.75

1.90 3 1 3 1 2 47.76

This material showed evidence of preferred 1 .8693 2 1 2 8 48.67

orientation for the hkJ, 119. 1 . 81 69 2 1 3 4 50. 17

1 . 76 60 1 0 0 12 51 .72

Additional pattern

1. PDF card 22-21 [Perret & Rosso, 1968]. 1.74 94 3 2 2 6 £2.25

1.7209 1 0 4 2 £3.16

References 1 .6522 3 2 1 10 £5.56

Perret, R. and Rosso, B. (1968) . Bull. Soc. 1.6304 2 1 3 7 56.39

phim P-rancei n 9700

1 .61 72 1L 1 1 1 2 £6. e9

Thiard, R. (1965) . Thesis of 3rd Cycle in

Physical Chemistry, Dijon, France. 1.5957 1L 3 2 1 £7.73

1.5624 1 3 1 8 59 .08

8
Ammonium Cadmium Bromide, (NHj„CdBr

4 4 6

The City Chemical

Sample

The sample was obtained from

Corporation of New York.

Color

Colorless

Structure _

Hexagonal, R3c (167) , Z = 6, isostructural with

KitCdCl6. The structure of (NHit)i+ CdBr& was determined by Grabowski and Swaryczewski [1966]

.

Lattice constants of this sample:

a = 12.9313(5) A

c = 16.206(1)

c/a = 1.2532

Volume „ 2436.8 A

3

Density

(calculated) 2.819 g/cm3

Reference intensity

I/I , = 3.43(10) corundum

Additional pattern

1. PDF card 24-1455 [Hardt & Pazen, 1971].

References

Grabowski, M. and Swaryczewski, A. (1966) . Soc.

Sci. Lodz. Acta Chim. _L1, 57. Hardt, H. D. and Pazen, F. (1971) . z. Anorg.

Allgem. Chem. 380, 16.

0 CuKcti X = 1.540598 A, temp. 25±1 °C

Internal standard Ag, a = 4 08651

OA

d(A) I hk«. 20(°)

6.57 100 012 13.47

6.47 60 110 13.67

4.605 30 202 19.26

4.145 20 113 21.42

4.096 30 211 21.68

3.810 10 104 23. 33

3.751 3 122 23.70

3.283 8 024 27. 14

3.235 4 220 27.55

3.051 40 131 29.25

2.928 85 214 30.51

2.901 30 312 30.80

2.774 90 223 32.24

2. 702 12 006 33.13

2.573 < 1 125 34.84

2.538 1 321 35.34

2.493 4 116 36.00

2.465 11 134 36.42

2.444 20 410 36.75

2.303 6 404 39.08

d(A) hki, 20(°)

2.243

2.227

2.189

2.170

2.158

2.099

2.072

2.031

2.013

1.996

1.994

1.960

1.952

1.876

1.866

1.856

1.830

1.828

1.8015

1.7952

1.7932

1.7724

1.7343

1.7197

1.7090

1.7017

1.6843

1.6767

1.6710

1.6413

1.6038

1.5906

1.5733

1.5694

1.5569

1.5483

1.5455

1.5350

1.5252

1.5179

1.5135

1.5112

1.5024

1.4939

1.4874

1.4632

1.4496

1.4412

1.4272

1.4115

32 14

14

7

3 16

10

2 11

13

412

4

14

10

79

4

4

< 1

26

81

1

2

3

6

14

3 < 1

2

21

32

2

21

36

2

2

31

2

315

413

306

324

502

241

226

217

235

511

018

054

152

244

600

137

431

128

514

342

520

425

119

327

155

523

336

434

612

048

l'O'lO

238

164,229

532

0'2-10

443

621

606

262

517

2-l«10

615

508

526

354

428

624,419

437

158

452,630

40.18

40.47

41.21

41.58

41.82

43.07

43.64

44.57

45.00

45.40

45.46

46.29

46.48

48.48

48.76

49.03

49.80

49.85

50.63

50.82

50.88

51.52

52.74

53.22

53.58

53.83

54.43

54.70

54.90

55.98

57.41

57.93

58.63

58.79

59.31

59.67

59.79

60.24

60.67

60.99

61.19

61.29

61.69

62.08

62.38

63.53

64.20

64.62

65.33

66.15

9
Ammonium Cadmium Bromide, (NH ) CdBr (continued)

4 4 6

o a (A) I hkS, 20(°)

1.4027 1 4*0' 10 66.62

1. 3912 1 1-2-11 67.24

1.3869 2 446 67.48

1. 3795 2 802 67.89

1. 3652 < 1 633 68.70

1. 3511 1 544,0'0-12 69.52

1.3217 1 1-1-12 71.30

1. 3164 1 357 71.63

1.3129 2 0'5-10 71.85

1.3066 1 811 72.25

1. 3058 1 618 72. 30

1. 3002 2 716 72.66

1.2964 2 274 72.91

1.2933 2 182,550 73.11

1.2867 1 2- 4- 10 73.55

1.2806 < 1 461 73.96

1.2780 1 2-3'll 74.13

1.2706 3 529 74 .64 1.2621 3 5-1-10 75.23

X • £. D D 1 A 771 D7R 7^1 D fkR DO

1.2506 4 636 76.04

1.2471 4 814 76.29

10
Ammonium Strontium Sulfate, (NH

4

) 2 Sr(S0

4

) 2

Sample

The sample was precipitated by adding a strong

solution of SrCl 2 to a hot solution of (NHi+

) 2 SOi4 following the method of Schwarz [1966].

Color

Colorless

Structure

Hexagonal, R3m (166), Z = 3, isostructural with

Sr3(POit )2 and many other double chromates and

sulfates [Schwarz, 1966] . The structure of

(NH4) 2 Pb (S01+) 2 was studied by Miller [1954].

Lattice constants 0 of this sample:

a = 5.5321(3) A

c = 21.964(2)

c/a = 3.9703

Volume 0 582.14 A

3

Density

(calculated) 2.703 g/cm 3

Reference intensity

I/I , = 2.4(2) corundum

Additional pattern

1. PDF card 19-71 [Schwarz, 1966]

References

Miller, C. K. (1954). Acta Chem. Scand. 8_, 81.

Schwarz, H. (1966). Z. Anorg. Allg. Chem. 344 , 41.

0 CuKct i A = 1. 540598 A; temp. 25±1 °C

Internal standard Ag, a = 4. 08651

0A

d(A) I hk£ 20 (°)

7.31 95 003 12.09

4. 39 60 012 20. 22

3.66 2 006 24.33

3.613 2 104 24.62

3.237 100 015 27.53

2.766 50 110 32.34

2.623 10 107 34. 15

2.587 30 113 34.64

2.439 3 009 36.82

2.382 3 018,021 37.74

2.341 1 202 38.43

2. 207 18 116 40. 86

2.196 15 024 41.06

2.103 15 205 42.97

1.996 17 l'O'lO 45.40

1.904 2 027 47.74

1. 830 7 0'0-12,119 49.78

1.804 9 208,211 50.54

1.786 6 122 51.09

1.674 6 125 54.80

1.619 2 0-2-10 56.82

1. 597 5 300 57.69

1.593 4 1'0-13 57.82

1.568 3 217 58.85

1. 5604 4 303 59.16

1.5265 2 1-1-12 60.61

1. 5119 1 128 61. 26

1.4643 3 0*0'15, 306 63.48

1.3973 6 2-1-10 66.91

1.3831

1 6 220 67.69

1. 3589 2 223 69. 06

1. 3415 1 l'2'll 70.09

1.3366 1 309 70.38

1.3192 < 1 1-0-16, 312 71.45

1.2942 5 1'1'15,226 73.05

1. 2720 3 315 74.54

1. 2355 2 2-1-13 77.14

1. 2238 1 137 78.02

1. 1553 1 045 83.63

1. 1370 2 2'0'17,1'3-10 85. 29

1. 1165 2 1-1-18 87.25

1. 1035 1 2'2-12 88.54

1. 0978 1 048,321 89.12

1. 0942 1 2'1"16,232 89.50

1. 0792 2 3-0-15 91.08

1.0704 1 1.0662 2 1.0455 2 1.0350 1

0'1'20 92.05

235 92.52

410 94.92

413 96.19

11
Ammonium Zinc Chlori de, (NH

4

) 3 ZnCl

5

Sample

The sample was prepared by slow evaporation at room temperature of a 3:1 molar aqueous solution of NH^Cl and ZnCl2

.

Color

Colorless

Structure

Orthorhombic, Pmcn (62) , Z = 4. The structure was determined by Klug and Alexander [1944]

.

Lattice constants of this sample:

a = 9.894(3) A

b = 12.638(4)

c = 8.722(3)

a/b = 0.7829

c/b = 0.6901

Volume 0 1090.6 A

3

Density

(calculated) 1.807 g/cm 3

Reference intensity

I/I corundum 1.55(8)

Additional pattern

1. PDF card 2-0548 [Canadian Industries Ltd.]

Reference

Klug, H. P., and Alexander, L. (1944). J. Amer.

Chem. Soc. 66, 1056.

O CuKai X = 1.540598 A; temp. 25±1 °C

Internal standard Si, a — 5. 43088 A

0 d(A) I hkJl 20(°)

7.78 45 1 1 0 11 .37

7.17 13 0 1 1 12.33

6 . 32 8 0 2 0 14.00

5 . 80 5 75 1 1 1 1 5. 25

5.116 65 0

O

1 17.32

4.946 50 2 0 0 17.92

4 .54 9 1 1 1 2 1 19.50

4 . 363 1 8 0 0 £ 20 . 34

4.122 1 7 0 1 2 21 . 54

4 . 074 20 2 1i

1 21.80

3.99 2 1 2 1 0 2 22.25

3. 87 5 50 1 3 0 22.93

3 . 803 1 2 1 1 2 23.37

3 . 552 1 2 2 2 1 25. 05

3.165 100 2 I 28.17

3.030 25 0 3 2 29.46

3.01 1 25 2 3 1 29.65

2. 969 55 0 4 1 30 .07

2 • 90 3 50 2 2 2 30.77

2 . 84 7 1 2 1 4. 31 .40

2.772 14 3 2 1 32.27

2.725 17 1 1 3 32. 84

2 . 663 8 2 4 0 33.63

2 • 64 3 1 5 0 2 3 33. 89

2. 632 1 5 3 2 34. 04

2.557 9 0 4 2 35.07

2 .48 7 25 3 3 1 36.08

2 . 474 40 4 0 0 36. 28

2. 39 3 6 0 3 3 37.5 5

2 .358 20 1 J 38. 14

2. 339 6 4 1 1 38.45

2. 27 3 8 2 4 2 39. 62

2.223 6 4 2 1 40.45

2 . 20 8 6 3 4 1 40. 83

2 . 181

M

6 0

A\J A. 41 .37

2. 181 M 2 5 1 41 .37

2. 149* 10 3 1 3 42.00

2 . 1 49M 0 1 4 42.00

2.122 6 4 1 2 42. 58

2 . 071 1 5 4 3 43.67

2 .06 2M 15 3 2 3 43.88

2.062M 0 2 4 43. 88

2.021 7 3 4 2 44. e2

2.006M 6 3 5 0 45. 17

2.C06M 1 6 1 45. 17

11 • Q7ft y f \j c.9 O c. 1 4 a A n ~7 *+0 • U -3

1 .9077M 20 5 1 1 47. 63

1 .9077M 0 5 3 47.63

1 .8927 15 2 6 1 48.03

12
Antimony Bromide, a-SbBr

3

Sample

The sample was from the K & K Laboratories,

Jamaica, New York. The material was melted at

about 90 °C before being run. The material was

somewhat hygroscopic.

Color

Light gray

Structure

Orthorhombic , P2i2i2i (19), Z = 4. [Cushen and

Hulme, 1964]

.

Lattice constants of this sample:

a = 10.162(3) A

b = 12.388(2)

c = 4.459(1)

a/b = 0.8203

c/b = 0.3599

Volume „ 561.3 A

3

Density

(calculated) 4.277 g/cm 3

Reference intensity

I/I , = 1.13(8) corundum

Polymorphism

Antimony bromide, in some cases, crystallizes in

a 3-form which is also orthorhombic , but in space

group Pbnm [Cushen and Hulme, 1962]

.

References

Cushen, D. W. and Hulme, R. (1962). J. Chem. Soc.

1962 , 2218.

Cushen, D. W. and Hulme, R. (1964). J. Chem. Soc.

1964, 4162.

O CuKctj A = 1.540598 A; temp. 25±1 °C

Internal standard Si, a = 5. 43088 A

d(A) I 29(°)

7 .88 4 1 1 0 11.22

6.20 55 0 2 0 14.28

5.289 3 1 2 0 16.75

5.087 30 2 C 0 17.42

4. 701 1 9 2 1 0 18.86

4. 199 50 0 1 1 21 . 14

4.085 9 1 0 1 21 .74

3.931 25 2 2 0 22.60

3. 879 40 1 1 1 22.91

3.829 16 1 3 0 23.21

3.622 14 0 2 1 24.56

3. 41 3 18 1 2 1 26.09

3. 352 14 2 0 1 26.57

3.269 25 3 1 0 27. 26

3.23 5 70 2 1 1 27.55

o d (A) I hkS- 20(°)

3. 204 18 2 3 0 27.82

3.098 35 0 4 0 28.79

-J"?«• 0 ^~J 1I P 5 o 3 I 29. 45

c. . f V 70 3 2 o 30 . 06

2 . 96 6 65 4 o 30 . 1

1

2.949 100 2 2 1 30.28

2.904 65 1 3 1 30.76

2 . 69 8 1 2 0 1 33.18

2 . 64 6 9 2 4 o 33.85

2 . 60 3 30 2 3 1 34. 43

2.539 3 4 0 0 35.32

2 .48 8 25 4 1 0 36.07

2.468 2 5 j 4 1 36 • 37

2 • 409 1 4 5 0 37. 30

2 • 28 7 3 4 o 39. 37

2. 258 6 3 3 1 39.89

2. 227 4 2 5 0 40.47

Cm i C 5 I 41 . 68

c. • I c ~^ 1 4 3 Q 41 . 68

J. 11 s 7 5 \ 42.65

2.097 7 0 2 2 43. 1 1 2.064 3 0 6 0 43.82

1

-3 3 4 1 44 .52

1 . CQQ 1 5 3 5 o 45.32

1 .99 3 \ 3 2 5 45. 48

1 . 873 4 0 6 1 48.57

1 .842M 19 1 6 1 49.44

1 . 84 2 M 3 i 2 49 . 44

1 . 82 4M 5 3 5 1 49.97

1.82 4M 5 3 o 49. 97

1 . 80 8 20 0 4 2 50.42

1 .782 2C 1 4 2 51.23

1 . 7622 2 0 3 6 0 51 . 84

1 • 7575 1

9

2 6 1 51 .99

1 • 7432 5 1 7 o 52 • 45

1 .69 67 9 3 3 2 54.00

1 . 6755 10 4 0 2 54.74

1 • 62 30 7 1 56. 67

1 • 5866 1 3 5 4 \ 58.09

1 . 5677M 5 3 7 0 58. 86

1 . 5677M 6 3 0 58. 86

1 . 5483 7 0 8 0 59.67

1 .4476 4 1 8 1 64. 30

13
Barium Cadmium Chloride Hydrate, BaCdCl

4 -4H

2 0

Sample

The sample was obtained from the City Chemical

Corp., New York.

Color

Colorless

Structure

Triclinic. The structure of BaCdCl^ • 4H2O was studied by Brasseur and de Rossenfosse [1936]

.

Perloff [1977] determined the primitive triclinic cell by single crystal precession techniques .

Lattice constants of this sample:

a = 8.754(1) A

b = 9.000(2)

c = 6.910(1)

a = 102.38(2)°

3 = 98.68(2)

Y = 98.92(2)

a/b = 0.9727

c/b = .7678

Volume 0 515.7 A

3

Density

(calculated) 2.986 g/cm 3 assuming Z = 2

References

Brasseur, H. and de Rossenfosse, A. (1936) . Z. Kristallogr. Kristallgeomtrie. Kristallphys

.

Kristallchem. A95 , 474.

Perloff, A. (1977). Private Communication.

CuKaj A = 1. 540598 A; temp. 25+1 °C

Internal standard Ag, a = 4. 08651 A

a (a) I hkJl 20(°)

8.61 95 0 1 C 1C.26

8. 48 25 1 0 0 10.42

6.75 8 -1 1 0 13. 10

6.63 4 0 0 1 13.35

6.01 14 0 -1 1 14.73

5.75 9 -1 0 1 15.29

5.53 100 1 1 0 16.01

4.99 6 8 -1 -1 1 17.74

4. 81 5 35 1 -1 1 18.41

4.731 10 0 1 1 18.74

4 .63 1 30 -1 1 1 19.15

4.312 3 0 2 0 20.58

4.134 1 2 -1 2 0 21 .22

4.141 1 7 -2 1 0 21 .44

4.10? 4 0 -2 1 21 .66

O H ( A 1 TX

3.929 40 -2 0 1 22. 61

3.791 40 1 -2 1 23.45

3. 626 30 -2 1 1 24.53

3. 597 14 -1 -2 1 24.73

3. 57 4 12 1 2 0 24.89

3.40 6 1 4 2 -1 1 26. 14

3.381 10 0 -1 2 26.34

3.370 1

1

-2 2 0 26.43

3.33 1 40 -1 2 1 26.74

3.31 4 45 0 0 2 26.88

3. 30 6 55 -

1

0 2 26.95

3. 272M 1 2 -1 -1 2 27.23

3.272M 0 2 1 27.23

3.051 6 2 -2 1 29.25

3.020 4 1 -1 2 29.55

2.956 7 -2 2 1 30.21

2.90 5M 65 0 -3 1 30.75

2.905M 1 0 2 30.75

2.874 40 0 3 0 31 .09

2.865M 50 0 1 2 31 . 19

2.865M -

1

-2 2 31.19

2.85 1 40 1 -3 1 31 .35

2 .830M 35 1 2 1 31 . 59

2.830M 3 0 0 31 .59

2.797 40 1 -2 2 31.97

2.768 4 2 2 0 32.32

2.738 3 -3 1 1 32.68

2 .680 8 -2 1 2 33.41

2.629 8 -2 3 0 34.07

2.609 25 -3 2 0 34. 34

2. 59 8 25 -3 -

1

1 34.49

2.54 7M 35 3 1 0 35.21

2.547M 1 1 2 35.21

2.52 5 7 3 -1 1 35.53

2.49 5M 1 2 -2 -2 2 35.96

2 . 495M -1 3 1 35. 96

2. 439 25 3 0 1 36.82

2. 433 25 -1 2 2 36.92

2.408M 12 2 -2 2 37.31

2 . 40 8M 1 -3 2 37.31

2. 38 8 9 -3 0 2 37.63

2.364 3 0 2 2 38.03

2.282M 5 -1 -1 3 39.46

2. 282M -2 -3 1 39.46

2.278 4 0 -1 3 39.53

2. 260 6 -3 -2 1 39.86

2. 246M 10 -3 3 0 40. 1 1 2.246M - 1 0 3 40.11

2.21 5 19 0 -4 1 40.70

2. 206+ 20 0 0 3 40. 87
Barium Cadmium Chloride Hydrate, BaCdCl . -4K,0 " (continued)

o a (a) I 20 (°)

2 . 20 6+ 3 1 1 40 .87

2. 193M 1

3

-

1

4 0 41.13

2. 1 93M 2 3 0 41.13

2. 172M 1 0 - 1 -2 3 41 . 55

2. 172M 2 -3 2 41 .55

2 • 1 57M 25 2 1 2 41 .84

2 • 1 57M 0 4 41 • 84

2 o 152 20 3 -3 1 41 .94

2.132 1 9 -2 0 3 42. 37

2.127 25 -2 -3 2 42.47

2 • 1 21 M 25 1 -1 3 42.59

2 • 1 2 1 M 4 0 0 42. 59

2.10 2 1 7 - 3 3 1 42.99

2 . 096 1 4 -2 4 0 43.13

2.080M 40 1 -2 3 43. 47

2 . C80M -3 2 2 43 • 47

2 . 07 5M 4 5 -1 — 4 1 43 • 59

2. 07 5M -1 1 3 43 . 59

2.070 2 5 — 4 2 0 43.69

2.051 3 0 -4 2 44.13

2 • 0 2 3M 8 1 — 4 2 44 .76

2. 023M 3 -2 2 44.7 6

2.017 10 -4 2 1 44. 90

2.010 10 -1 3 2 45.06

2.007 14 -2 1 3 45. 13

2.00 2 1 2 0 -3 3 45. 25

1 • 976 6 4 - 1 1 45. 88

1 • 97 3M 6 4 1 0 45. 96

1 • 97 3M 3 0 2 45. 96

1 . 96 3M 6 - J — 4 2 46 . 22

1 .963M -2 3 2 46.22

1 .938 8 4 -2 1 46. 84

1.932M 14 1 -3 3 47.00

1 . 93 2

M

-4 1 2 47.00

1liVlOt Q 1 D _a_ 1 t> 4 0 1 47 .35

1 .91 8+ 0 4 1 47. 35

1 .91 5 10 -3 - 1 3 47.44

1 .93 2M 6 -3 4 0 47.79

1 .90 2M -4 - 1 2 47 • 79

1 . 894M 1 2 2 -1 3 48.00

1

.

89 4M 3 -3 2 48 .00

i . eeOM 4 2 -2 3 48 . 37

1 .880M 2 2 2 48.37

1 . 87 1 1 3 -4 1 48.62

1 . 847+ i r> -1 2 3 49. 30

1.847+ -3 -3 2 49.30

1 . 835 5 -4 -2 1 49. 64

1 .822 3 2 0 3 50. C2

1.815+ 2 -2 2 3 50.23

1 . 81 5+ 4 -3 1 50. 23

O a (a) I hkJl 20(°)

1 .7958M 4 0 2 3 50..80

1 .7958M 1 -5 1 50 .80

1 . 7860M 8 2 -3 3 51 .10

1 .7860M 1 4 1 51 . 10

1 .7821 6 4 1 1 51 ..22

15
Barium Chromium Oxi de, Ba

3 (Cr04

) 2

Camnl e> OaJlljJJ.tr *~ U IVJ. 1 A — J. • DIUj 30

oA ; temp

Op

The sample was prepared by heating a 2:1 molar o mixture of BaCrO^ and Ba(OH) 2 at 1000°C for 2 Internal standard Ag, a = 4 08651 A

hours in a stream of o d(A) I hkl 20 (°) Color

Blackish green 7.12 1 003 12.43

4.839 8 101 18.32

Structure 3.638 8 104 24.45

Hexagonal, R3m (166), Z = 3, isostructural with 3.242 100 015 27.49

Ba3(POit )2 [Wilhelmi and Jonsson, 1965]. The 2.872 85 110 31.12

structure of Ba-^ (POi^) 2 was studied by Zachari- asen [ iy4bj

o /i*7n JO. 2.420 6 202 37.12

Lattice constantg of this sample: 2.376 11 009 37.83

a = 5.7406(5) A 2. 353 1 018 38.22

c = 21.389(3) 2.254 12 024 39.96

c/a = 3.7259 2.235 3 116 40.32

2.149 45 205 42.00

Volume . 0 1.965 30 I-0'IO 46.15

610.44 A

3 1.9283 1 027 47.09

1.8722 1 211 48.59

Density

ICdlCUlatcQJ J. /Do g/ Cm X • OJUO "1 1 XX 1 1 Q AQfl .7 • 7/ 7/ 1.7731 2 214 51.50

Additional patterns 1.7203 25 125 53.20

1. PDF card 19-120 [Banks and Jaunarajs, 1965] 1.6568 11 300 55.41

2. PDF card 21-64 [Gordeev and Serdyukov, 1967] 1.6214 11 0-2-10 56.73

References 1. 5028 <1 306 61.67

Banks, E. and Jaunarajs, K. L. (1965). Inorg. 1.4602 5 0-1-14 63.68

Chem. 4, 78. 1.4352 11 220 64.92

Gordeev, S. Ya. and Serdyukov, V. I. (1967). 1.4260 4 0-0-15 65.39

Inorg. Mater. USSR 3, 1440. 1.4117 12 2-l'10 66.14

Wilhelmi, K.-A. and Jonsson, 0. (1965). Acta cnem . bcdna . iy, x / /

.

x . j/jy X 1J1 DO . Ui? Zachariasen, W. H. (1948) . Acta Crystallogr. 1.3593 3 309 69.04

1, 263. 1.3348 1 134 70.49

1.3124 8 315 71.88

1.3021 1 2'0'14 72.54

1.2770 12 1'1'15 74.20

1.2288 3 229 77.64

1.2104 1 404 79.05

1. 1937 4 045 80.38

1.1857 3 1-2-14 81.03

16
Barium Manganese Oxide, Ba(Mn0

4

) 2

Sample

The sample was obtained from K & K Laboratories,

Jamaica, New York.

Color

Reddish purple

Structure

Orthorhombic , Fddd (70), Z = 8. The structure

was determined by Hardy et al. [1971].

Lattice constants of this sample:

a = 11.915(1)A

b = 14.778(1)

c = 7.4278(7)

a/b = 0.8063

c/b = 0.5026

Volume 0 1307.9 A

3

Density

(calculated) 3.811 g/cm 3

Reference intensity

I/I , = 1.81(12) corundum

Additional pattern

1. PDF card 14-697 [Hardy, 1962].

References

Hardy, A. (1962). Ann. Chim. Paris !_• 281 ' Hardy, A., and Fourre, B. (1971). C. R. Acad.

Sci. Paris Ser. C. 273, 1508.

O CuKdj X = 1.540596 A temp. 25±1 °C

Internal standard Si a = 5

O 43088 A

d(A) I hkS. 20 (°)

5.794 40 1 1 1 15.28

3. 882 13 1 3 1 22.89

3. 690 85 c 4 0 24.10

3.40 6 100 3 1 1 26. 14

3.31 8 95 0 2 2 26.85

2.981 1 4 4 0 0 29.95

2. 899 4 2 2 2 30. 82

2.855 45 3 3 1 31 .31

2 .676 3 1 5 1 33.46

2. 399 1 2 2 4 2 37.46

2.39 3 14 1 1 3 37.55

2. 320 4 4 4 O 38.78

2 . 277 13 2 6 0 39.54

2 .258 45 3 5 1 39. 9C

2. 244 9 5 1 1 40.16

O a (a) I hkJl 20 (°)

2 . 217 40 4 2 2 40 .66

2.175 16 1 3 3 41 • 49

2 . 0797 9 3 1 3 43.48

2.0527 10 0 6 2 44.08

2. 001

5

5 1 7 1 45. 27

1 .9330 14 3 3 3 46.97

1 .9183 7 6 2 0 47. 35

1 . 8751 4 1 5 3 48. 51

1 .8572 8 0 0 4 49.01

1 . 8469 8 0 8 0 49.30

1 . 8078 1

1

3 7 1 50 .44

1 .751

2

6 6 0 2 52.19

1 . 72 3 6 2 2 2 4 53 .09

1 .71 26 7 3 5 3 53.46

1 . 6901 6 4 6 2 54.23

1 .6591 7 0 4 4 55.33

1 .6484 5 7 1 1 55. 72

1 . 5936 3 2 8 2 57. 81

1 . 5e91 4 1 9 1 57.99

1 . 5824 1 0 6 4 2 58. 26

1 . 5755 9 4 0 4 58. 54

1 .5723 1 0 7 3 1 58.67

1 .5457M 5 6 6 0 59.78

1 . 5457M 5 7 1 59.78

1 .4893M 6 8 0 0 62. 29

1 . 4893M 3 7 3 62.29

1 . 48 68 8 3 9 1 62.41

i .te^o 2 1 1 5 63. 35

6 4 4 4 64 • 19

1 .4464M 8 7 5 1 64.36

1 .4464M 4 8 2 64.36

1 . 3962 3 7 1 3 66.97

1 .3852 5 3 1 5 67. 57

1 . 37 2 9

ft A ft - 9 A

1 .3595M 2 1 9 3 69.03

1 . 3595M 8 2 2 69. 03

1 . 3487 4 7 3 3 69. 66

1 .3388 4

~7 3 5 70 . 25

1 .3340 5 6 2 4 70. 54

1 .3192 2 1 5 5 71 .45

1 . 31 40 2 1 1

1

1 71 .78

1 . 3099 3 0 8 4 72.04

1 .3046 4 7 7 1 72. 38

1 . 2939 4 3 9 3 73.07

1 . 27DS ii s 2 74. 62

1 . 2672 4 7 5 3 74.87

1 . 25e8 3 3 5 5 75.46

1 .2544 3 3 11 1 75.77

1 . 2473 3 4 10 2 76.28

1 .231

2

2 0 12 C 77.46
Barium Nitrite Hydrate, Ba(N0

2

) 2 »H

2 0

Sample

The sample was obtained from K S K Laboratories,

Inc., Plainview, N. Y.

Color

Colorless

Structure

Hexagonal, P6j22 (178) or P6 5 22 (179), Z = 6. The structure was determined by Ferrari and

Cavalca [1948]

.

Lattice constants O of this sample:

a = 7.0759 (3) A

c = 17.897 (1)

c/a = 2.5293

Volume 0 776.0 A

3

Density

(calculated) 3.176 g/cm3

Reference intensity

I/I = 1.36(12) corundum

Additional pattern

1. PDF card 1-1112 [Hanawalt et al., 1938].

References

Ferrari, A. and Cavalca, L. (1948) . Period.

Mineral. 17_, 125.

Hanawalt, J. D. , Rinn, H. W. and Frevel, L. K. (1938). Ing. Eng. Chem. Anal. Ed. 10, 457.

o CuKaj A = 1.540598 A; temp. 25±1 °C

Internal standard Ag, a = 4 .08651

oA

d(A) I hkZ 20(°)

6.12 50 100 14.45

5.79 5 101 15.29

5.058 100 102 17.52

4.275 90 103 20.76

3.616 50 104 24.60

3.535 7 110 25.17

3.469 90 111 25.66

3.289 19 112 27.09

3.062 10 200 29.14

3.042 16 113 29.34

3.017 60 201 29.59

2. 979 40 006 29.97

2.899 10 202 30.82

2.777 35 114 32.21

2.724 4 203 32.85

2.681 30 106 33.40

2. 528 40 204 35.48

2. 518 65 115 35.63

2.360 4 107 38.10

2. 328 40 205 38.65

o d(A) I hk£ 20(°)

2.316 14 210 38.85

2.296 45 211 39.20

2.280 7 116 39.49

2.241 55 212 40.20

2.159 25 213 41 . 80

2.137 7 206 42.25

2.101 11 108 43.01

2.073 14 117 43.63

2.057 16 214 43.98

2 . 043 300 44 . 30

2.030 4 301 44.61

1.992 6 302 45.50

1.963 14 207 46.20

1.944 15 215 46.69

1.932 20 303 46.99

1.891 16 109,118 48.09

1.858 2 304 48.99

1.830 2 216 49.79

1.807 2 208 50.45

1 . 769 2 220 51 .64

1.760 3 221 51.91

1.736 9 222 52.69

1.717 15 1'0' 10,217 53.31

1.700 16 310 53.89

1.692 13 311 54 .16

1.685 9 306 54.39

1.669 2 312,209 54.98

1.6454 9 224 55.83

1.6343 1 313 56.24

1 . 6089 8 218 57 . 21

1.5964 3 1'1«10,307 57.70

1.5859 2 225 58.12

1.5721 2 1-0'11 58.68

1.5450 3 2-0-10 59.81

1.5355 7 315 60 . 22

1.5316 5 400 60.39

1.5220 3 226 60.81

1.5092 5 219,308 61.38

1.4915 2 0-0-12 62.19

1 . 4840 10 403 62 . 54

1.4770 20 316 62.87

1.4492 2 404,1- 0-12 64.22

1.4374 4 2-0-11 64.81

1.4247 7 309 65.46

1.4158 11 2-l«10,317 65.92

1.4014 2 321 66.69

1.3889 13 322 67.37

1.3741 1 1-1-12 68.19

1. 3685 1 323 68. 51

1.3629 2 406 68.83
Barium Nitrite Hydrate, Ba(N0

2

) 2 -H

2 0 (continued)

o d(A) I hk£ 20(°)

1. 3531 1 318 69.40

1. 3411 7 324,2-0-12 70.11

1.3334 5 411 70.58

1. 3312 5 2-1- 11 70.71

1.3223 4 412,229 71.26

1. 3086 2 325 72.12

1. 3047 5 413 72.37

1.2834 3 1-1-13 73.77

1.2812 6 414 73.92

1.2717 3 326 74.56

1. 2582 3 2-2-10 75.50

1.2558 3 2-0-13 75.67

1.2516 6 1-0-14 75.97

1.2320 2 3-1-10, 327 77.40

1.2228 3 501 78.09

1. 2138 4 502,409 78. 78

1.2045 2 3-0-12 79.51

1.2021 2 1-1-14 79.70

1.1906 5 328 80.63

1.1838 4 2-1-13 81 .19

1.1798 4 2-0-14,330 81 .52

1.1754 5 3-1-11 81.89

1.1711 3 1-0-15 82.26

1. 1593 2 505 83.28

1.1557 4 421 83.60

1.1480 4 329 84.29

1.1371 3 423 85.29

1.1336 3 506 85.61

1.1209 6 424,3-1-12 86.82

1.1193 7 2-1-14 86.98

1.1117 2 2-0-15 87.72

1.1097 3 419 87.92

1.1054 5 3-2-10,507 88. 35

1. 1019 4 425 88. 70

1.0986 6 511 89 .04

1.0922 2 512 89.70

1.0795 1 426 91.05

1.0708 4 4-1-10,337 92.00

1.0697 4 3-1-13 92.13

1.0687 5 514,4-0-12 92.24

1.0665 3 1-1-16 92 . 49

1.0605 2 2-1-15 93.16

1.0549 2 427 93.81

19
Beryllium Sulfate, BeS0

4

Sample

Beryllium nitrate was treated with I^SO^ and

evaporated. The process was repeated and the

sample recrystallized from water. The tetrahydrate so formed was dehydrated at 44 °C for over an hour.

Color

Colorless

Structure

Tetragonal, 14(82) , Z = 2. The structure was studied by powder and single crystal methods

[Grund, 1955; Kokkoros, 1956]

.

Lattice constants of this sample:

a = 4.4927(4) A

b = 6.8937(8)

c/a = 1.6059

Volume 0 139.14 A

3

Density

(calculated) 2.507 g/cm 3

Reference intensity

I/I , = 1.9(2) corundum

Additional patterns

1. PDF card. 15-612 [Petersen, D. R. , Rinn,

H. W. and Sutton (1963. Dow Chemical Co.,

Midland, Michigan 48640]

.

2. Grund, A. [1955]

.

References

Grund, A. (1955) . Tschermak's Mineral.

Petrogr. Mitt. 5_, 227.

Kokkoros, P. (1956) . Tschermak's Mineral.

Petrogr. Mitt. 6, 116.

CuKct! \ = 1.540598

OA; temp. 25±1 °C

Internal standard w, a = 3. 16524 A

o T-L hk£

3.76 5 100 1 Q

11 23.61

3.449 5 0 U d£ 25.81

3. 177 3 1 1 0 28. 06

2.336 30 I

11 O 38.51

2. 04 57 2 I 0 3 44.24

1.9287 10 2 1 1 47.08

1.8817 6 2 U 48.33

1 .7227 1L 0 o *A S3. 12

1 . 5879 2 2

o& u 58.04

1 . 51 26 1

0

2 1 3 61. 23

1.4639 IL 3 0 1 63.50

1 .4432 2 2

od. 64.52

1 .4203 2 3 %1 U 65.69

1 . 3675 4 2 A ** 68. 57

1 .3134 2 3 i 2 71 . 82

1.2544 2 3 u

a 75.77

1.2261 4 3 d.

11 77.84

1 . 1680 ll_ 2 £. A«» 82. 52

1 . 1369 2 2 1 c

Z> 85 . 30

1 .0956 2 3 2 3 89.35

1.0804 1 1 1 O 90.95

1 .0764 2 4 1

11 91 .39

1 . 0681 1 4 U o 92.31

1 .0590 1L 3 3 0 93.34

1. 0229 1 2 0 6 97.71

1 .01 42 2 3 0 5 98.84

1.0123 1 3 3 2 99. 10

1.00 44 1 4 2 0 100. 16

.9845 1L 4 1 3 102.96

20
Cadmium Titanium Oxide, CdTi0

3

Sample

The sample was prepared by heating a 1:1 mixture

of TiC>2, anatase, and CdO in a torch, then heating in a furnace at 700 °C for approximately 65

hours.

Color

Colorless

Structure

Hexagonal, R3(148), Z = 6, isostructural with

ilmenite, FeTi0 3. The structure of FeTiC>3 was determined by Barth and Posnjak [1934]

.

Lattice constants of this sample:

a = 5.2403(1) A

c = 14.8380(6)

c/a = 2.8315

Volume 0 352.87 A

3

Density

(calculated) 5.881 g/cm 3

Reference intensity

I/I , = 5.0(3) corundum

Polymorphism

According to Posnjak and Barth [1934] , a high

temperature perovskite modification found by

Zachariasen [1928] exists when CdTiO^ is prepared at temperatures above 1050 °C.

Additional patterns

1. PDF card 3-818 [Megan, H. D. , Philips Lamps

Ltd.]

.

2. Posnjak and Barth [1934].

References

Barth, T. F. W. and Posnjak, E. (1934). Z. Kristallogr. Kristallgeometrie Kristallphys

.

Kristallchem. 88A, 265.

Posnjak, E. and Barth, T . F. W. (1934). Ibid.

271.

Zachariasen, W. H . (1928) Skr . Nor. Vidensk.

Akad. Oslo, No. 4.

CuKd! \ = 1. 540598 A; temp. 25±1 °C

Internal standard Ag, a = 4. 08651 A

d(A) I hkS, 29(°)

4.946 7 0 0 3 17.92

4.344 ie 1 0 1 20.43

3.870 14 0 1 2 22.96

2.873 100 1 0 4 31.11

2.620 70 1 1 0 34.20

2.4834 7 0 1 5 36. 14

2.31 50 25 1 1 3 3e.87

2 . 24 3

1

10 0 2 1 40. 17

2. 1692 1 2 C 2 41 .60

1 .9357 35 0 2 4 46.90

O d(A) I hkJ, 20(°)

1.92 06 8 1 0 7 47.29

1 . 7985 25 1 1 6 50 .72

1 .7171 14 0 1 e £3.31

1.7040 5 2 1 l 53.75

1 .6707 2 1 2 2 54.91

1 .5569 30 2 1 4 59.31

1 . 5490 4 0 2 7 59 .64

1 .5130 20 3 0 0 61.21

1.4851 3 1 2 5 62.49

1 .4466 2 3 0

•a 64.35

1 .4360 4 2 0 8 64.88

1 .41 02 6 1 0 10 66 .22

1 .3951 4 1 1 9 67.03

1 .3335 4 2 1 7 70,57

1.3100 8 2 2 0 72. 03

1 . 29 30 3 0 1 1 1 73.13

1 . 2901 4 3 0 6 73 .32

1 .2664 2 2 2 3 74.93

1.2593 6 1 2 6 75.42

1 .2540 2 1 3 1 75.80

1.2419 5 0 2 10 76.67

1. 1918 1 0 1 3 4 80.53

1 .1591M e 2 0 1 1 e3. 30

1. 1591M 3 1

' 5 83.30

1 . 1576 c 2 2 6 83.43

1 . 1312 1L 4 0 1 85.84

1.1220 5 2 1 10 86.71

1.1161 4 1 1 12 67.09

1 .0849 5 4 0 4 90.47

1 .0823 6 1 3 7 90.75

1.0604 4 1 2 1 1 93. 18

1 . 041

5

7 3 1 8 95.40

1 .0385 5 3 2 1 95.76

1. 0321 3 0 1 14 96.55

1 .0257 1L 2 2 9 97.36

1 .0024 9 3 2 4 100.43

.99 03 1 1 4 1 0 102.13

.9824 1 2 3

c 1 03 . 27

.971

1

3 4 1 3 104.97

.9680 3 0 4 e 1 C5. 46

.9602 8 2 0 14 106.69

.9345 1 3 2 7 111 .03

.9256 4 1 1 15 1 12.66

.91 94 8 4 1 6 1 13 .83

.9079 4 2 3 e 1 16. 09

.9016 7 1 2 14 1 17.38

.8817 5 0 e 4 121 .78

.8734 c 3 3 0 1 23. 76
Calcium Chromium Oxi de, Ca

3 (Cr04

) 2

Sample

The sample was prepared by heating a 3:1 molar

mixture of CaC0 3 and Cr2 03 at 950 °C for 6 days,

with intermittent grindings.

Color

Black

Structure

Hexagonal, R3c (167) , Z = 21. The structure has

been studied by Sinha and Srivastava [197 3]

.

Earlier the formula was given as CagCrgC^i* (or

9CaO 4CrC>3* C^C^) to suggest that the chromium

was present in two valences. Glasser and Osborn

[1958] suggested the probability that all Cr

ions were in a valence of 5 and that the structure is closely related to CastPOi^ (whitlockite).

Lattice constants of this sample:

a = 10.779(1) A

c = 38.099(8)

c/a = 3.5346

Volume o 3833.6 A

3

Density

(calculated) 3.204 g/cm 3

Reference intensity

I/I = 1.00(7) corundum

Additional patterns

1. PDF card 11-415 [Glasser & Osborn, 1958]

2. PDF card 25-130 [British Steel Corp.,

Rotherham, England]

3. Ford & Rees [1949]

4. Sinha and Srivastava [1973]

References

Ford, W. F. and Rees, W. J., (1949). Trans. Brit.

Ceram. Soc. 48_ 291.

Glasser, F. P. and Osborn, E. F. , (1958). J. Am. Ceram. Soc. 41 358.

Sinha, D. P. and Srivastava, B. C. (1973). Indian

J. Phys. 47 746.

CuKctj X = 1. 540598 A; temp. 25±1 °C

Internal standard Ag, a = 4.08651

oA

o d(A) I hkfc 20(°)

8. 39 5 0 1 2 10.54

6. 66 9 1 0 4 13.29

5.391 25 1 1 0 16.43

4.962 2 1 1 3 17.86

4.535 1 4 2 0 2 1 9. 56

4. 237 8 0 1 8 20.95

4 . 193 20 0 2 4 21.17

4.115 4 1 1 6 21. 56

3. 524 40 1 0 1 0 25.25

3.469 3 1 2 2 25.66

3. 308 50 2 1 4 26. 93

3. 176 4 0 0 12 28.07

3. 109 1 0 3 0 0 28.69

2.951 100 0 2 1 0 50. 26

2.834 25 1 2 8 31 .54

2. 79 5 6 3 0 6 32.00

2.73 6 1 0 1 1 1 2 32.71

2.694 75 2 2 0 33. 23

2.636 6 2 2 3 33.98

2.612 4 0 1 14 34.30

2. 58 8 16 2 1 10 34.63

2.480 1 0 2 2 6 36.19

2.453 5 3 1 5 36.60

2.351 2 2 0 14 38. 26

2.31 5 6 0 4 2 38.87

2. 308 1 0 1 0 16 38.99

2.273M 4 3 1 8 39.61

2.273M 2 2 9 39.61

2.269 5 4 0 4 39.70

2.222 5 3 0 12 40. 57

2. 139 4 5 2 1 42.22

2 . 129 5 2 3 2 42.43

2.122 3 0 2 16 42. 57

2. 096 8 0 4 8 43. 12

2.091 7 3 2 4 43o 24

2. 054 2 2 2 12 44.06

2.01 1 3 4 I 3 45. 05

1 .99 0 30 4 0 1 0 45.54

1 .953 6 2 3 8 46.45

1. 940M 14 1 3 13 46.80

1 .940M 4 1 6 46.80

1 .876 4 3 1 1 4 48.48

1 • 868M 12 3 2 10 48.72

1 • 868M 0 1 20 48.72

1. 8323 1 1 0 5 4 49.72

1 .7972 2 3 3 0 50.76

1.7785 2 3 3 3 51.33

1 .7638 35 2 0 20 51 .79

1 .7509 7 3 0 1 8 52.20

1.7382 7 5 0 8 52.61

22
Calcium Chromium Oxide, Ca

3 (Cr0

4

) 2

0 a (a) I KkSL 20(°)

1.7352 8 2 4 4 52.71

1 .71 50 4 4 1 1 2 53. 38

1. 6821 4 2 3 14 54.51

1 .6767M 7 0 5 10 54.70

1 .6767M 1 2 20 54.70

1.6663 5 u 16 55.07

1 . 6525M 6 3 1 4 55. 57

1.6525M 3 9 55.57

1 .60 07 12 2 4 10 57.53

1. 5924 1 0 3 2 16 57.86

1.5819 5 1 5 8 58.28

1.56 29 3 3 3 12 59. 06

1 .55 57 8 6 0 0 59.36

I .53 39M 3 3 1 20 60.29

1. 5339M 4 3 1 60.29

1 .51 50 5 4 3 4 61.12

1 • 4943 2 5 2 0 62 . 06

1.4755 7 0 4 20 62.94

1 .4672M 5 4 1 18 63.34

1.4672M T. 15 63.34

1 .4604 4 3 4 8 63.67

1 .4550M e 5 1 13 63.93

1. 4550M 5 2 6 63.93

1 .4231+ 6 4 3 1 0 65.54

1.4231+ 2 3 20 65.54

23
Calcium Fluoride Phosphate Hydrate, CaFPCy2H

20

Sample

The sample of sodium fluoride phosphate hydrate

obtained from Alfa Inorganics, Inc. , Beverly,

Mass. was dissolved and filtered. Calcium

chloride was then added and the solution was

filtered. The solution was placed at 0 °C overnight. The crystallites were dried in a dessicator

.

insufficient sample was available to complete

the intensity measurements. The powder data

peak height intensities given in the table were calculated from the structure data [Perloff,

1972] .

Major impurities

0.001-0.01% Na

Color

Colorless

Structure

Triclinic, Pl(2), Z = 2. The structure was determined by Perloff [1972].

Optical data

Biaxial (+) , N = 1.485, N D = 1.495, N = 1.512.

a 8 Y 2V is large.

Lattice constants 0 of this sample:

a = 6.225(2) A

b = 8.378(2)

c = 5.738(1)

a = 93.31(2)

6 = 114.75(2)

Y = 109.07(2)

a/b = 0.7430

c/b = 0.6849

Volume 0 250.17 A

3

Density

(calculated) 2.311 g/cm 3

Reference

Perloff, A. (1972) . Acta Crystallogr. B28 , 2183.

CuKotj X = 1.540598 A; temp. 25±1 °C

o Internal standard W, a = 3.16524 A

d(A) I* hkS, 20 (°)

7.69

5.21

1

4.971

4 .75 9

4.485

100

2

7

2

44

0

1-10 -1

•1 1

o0

11

1

11 .50

17.00

17.83

18.63

19.78

3.924

3. 857M

3.857M

3.70 5

3.472

59

9

1

1

-1 -1

0 1 0

10 -2

1

10

0

1

22.64

23.04

23.04

24.00

25.64

3. 287

3.072

3.006

2.932

2 .849

47

3

21

30

30

1 2

2 1

1 0

1 -2

1 -2

27.11

29. 04

29.70

30. 46

31 .37

2.820

2.782^

2.782M

2. 697

2 . 606

4

7

13

30

•20

• £-22

122

2

0

0

1

10

0

31.70

32.15

32.15

33. 19

34.39

2.590

2 .569

2.53 8M

2. 538M

2. 51 2

24

1L

3

0 -1

0

0

0

1

3

0

•3

1

2

0

2

1

1

34.60

34.89

35.34

35.34

35.72

2.472

2.431

2.382

2.349

2.339

6

6

2

4

4

•2

10

•1•2

1 -3

-2

-23

2

12

2

0

36.32

36.95

37.73

38.29

38.45

2. 31 5

2 . 264

2.157

2. 110

2.053M

10

7

1L

6

1 3

-20

-10

•2

3

1 •33

•2

12

11

1

38.87

39.79

41 .85

42.83

44.08

2.C53M

2.C17

1.952M

1 .952M

1 .927

3

10

0

1 -2

10

-3

3

4

0

4

2

0

0

2

0

44.08

44.91

46.43

46. 48

47.13

1 . 898

1.8526

1 . 8282

1 .7863

1 .77=0

8

6

25

4

. 3

2

•2

-11

3

2

1

1•2

10

3

3

3

47.90

49. 14

49.84

51 .09

51 .44

1 .7463M

1 .7463M

1 .7355

1 .71 41

1 . 691 5M

4

16

-33

0

• 1 -3

-1"1

-4-4

4

2

12

1

1

52.35

52.35

52.70

53.41

5A. 1 8

24
Calcium Fluoride Phosphate Hydrate, CaFP0

3 -2H

20 - (continued)

0 u VA; I

* hkJl 20(°)

1 . 691 5M 0 0 3 54.18

1 • 680 1

M

2 o 4 1 54.58

1 • 68 0 1

M

1 3 1 54. 58

1 • 6652M 4 -

1

5 0 55.11

1 . 66 52M -2 - 2 3 55. 1

1

1 . 6440 3 — 2 4 2 £5.88

1 • 62 96M 5 1 - 5 1 56. 42

1 . 62 96M 0 3 2 56 .42

1 .61 62 1 1 4 C 56 .93

i . 607QM -3 2 3 57 • 25

1 . 6079M 2 -2 2 57.25

1 . 55 38M 2 2 3 0 59 . 44

1 . 55 38M I 2 2 59 .44

1 . 53 85M 5 -1 5 1 60.09

1 . 53 e5M 3 — 1 1 60 .09

1.5313+ 4 -2 3 3 60.40

1 . 53 1 3+ — 4 1 2 60. 40

1 . 4954 2 -3 3 3 62.01

1 . 4703 1 -3 5 0 63. 19

1 . 4508 2 3 0 1 64 . 1 4

1 . 4443 2 0 -4 3 64.46

1 . 43 2 1 + 2 — 4 0 I 65. 08

i .4321+ -2 0 4 65.08

1 • 4255+ 2 —4 1 3 65.42

1 .4255+ -2 -4 2 65.42

1 .41 53 1 -1 -5 1 65.95

1.41 09 2 — 4 2 0 66. 1 8

1 . 3905+ o 5 i 67 • 28

1 . 390 5+ -4 4 2 67 • 28

1 . 3854M 2 2 1 2 67.56

i 1.3854M -2 6 0 67.56

1.3722+ 3 1 -6 1 68.30

1 .3722+ -3 -3 2 68.30

1 . 3443 2 1 5 0 69.92
Cesium Iodate, CsI0

3

Sample

The compound was made by reacting HIO3 with

CS2CO3, filtering and drying.

Color

Colorless

Structure

Cubic, Pm3m (221) , Z = 1. It is a perovskite

type structure [ Zachariasen , 1928]

.

Lattice constant of this sample:

a = 4.6736(2) A

Volume 0 102.08 A

3

Density

(calculated) 5.007 g/cm 3

Reference intensity

I/I , = 7.7(4) corundum

Additional pattern

1. PDF card 20-279 [Bousquet et al. , 1967].

References

Bousquet, J., Riviere, R. and Remy, J.-C.

(1967). C. R. Acad. Sci. Ser . C 265 , 712.

Zachariasen, F. W. H. (1928). Skr . Nor.

Vidensk. Akad. Oslo 1, #4.

CuKdj X = 1. 540598

0A; temp. 25+1 °c

Internal standard W, a = 3 .16524

0A

0 d(A) I hkJi 29(°)

4.665 2 1 0 0 19.01

3.303 100 1 1 0 26.97

O "W

C. 9 DV 1

-aO 11 1 I OO • IV

• O O U ftU

-a 0 C JO •

d. • U V u

1

1

1 u

O2 1 y

1 .9077 35 2 1 1 47»63

1.6525 13 2 2 0 55.57

l cr c DC * 1 1L. U O CO OA

1 A O 1 0 02 •ol

1 A A Q O 1 a 1 1

0*a>

1.3494 4 2 2 2 69.62

1 .2967 1L 3 2 0 72.89

1 0/. a 1 1 c; O £ 1 fO« 1 D

1 1 A nA «4 A 0 0

C3 O AO

1 • 1 O JO A 1 u S3* Ol

1. 1013 5 3 3 0 ea.76

1 .0719 1 3 3 1 91 .88

1

t .ri /. /.*f0V O A 0c. II OA OO

1 . O 1 V #

*1L A 1

-a a aO <L 1 A 1 OC A U 1 • d. O

.9540 2 4 2 2 107.69

.9347 1 4 3 0 1 1 1 .00

. 9166 6 5 1 0 1 14.37

. 8994 1L 5 1 1 117. 85

.8679 1L 5 2 0 125* 13

.8533 3 5 2 1 129.04
Chromium Phosphate Hyd rate, CrP0

4 «6H2 0

Sample

The sample was prepared at the National Institutes

of Health using a modified method of Joseph and

Rae (1917) as described by Ness, Smith, and Evans

(1952) . Chemical analysis at NIH showed that the

material conformed to the above formula. At NBS,

the material was recrystallized out of solution

with (NH^ ) 2HP0it

.

Color

Purplish gray

Optical data

Biaxial (-). N =1.568, N =1.592, N =1.599,

2V^15°.

a S Y

Structure

Monoclinic, A2/a(15), Z = 8. This appears to be

isostructural with MgSOi+- 6H2O. The initial lattice

constants were obtained by using a syntex P2^

diffractometer

.

Lattice constants of this sample:

a = 23.473(5) A

b = 6.890(1)

c = 9.882(2)

6 = 99.42(2) 0

a/b = 3.4069

c/b = 1.4343

Volume 0 1576.76 A 3

Density

(calculated) 2.149 g/cm 3

Reference intensity

I/I , = 1.21(8) corundum

Additional pattern

1. PDF card 5-312 [Swanson and Fuyat, 1951]

[Sullivan and McMurdie, 1952]

References

Joseph, A. F. and Rae, W. N. (1917). J. Chem. Soc.

Ill , 196.

Ness, A.T., Smith, R. E. , and Evans, R. L. (1952).

J. Am. Chem. Soc. 74, 4685.

Swanson, H. E. and Fuyat, R. K. , (1951). Joint

Committee Fellowship Report, Nat'l. Bur. Stand.,

U.S., October.

Sullivan, B.M. and McMurdie, H. F. (1952). J. Res.

Nat. Bur. Stand. 48No. 2, 159.

CuKcq X = 1. 540598 A; temp. 25±1 °C

Internal standard Si, a — cD 43088 A

0 d(A) I nKx. 20(°)

5.783 7 4 C 0 15.31

5.622 25 0 1 1 15.75

5 .3*9 1 1 1 1 1 It* oo 5.257 25 -2 1 1 IOiUD

4 . 876M 40 2 1 1

1leta loto

4. 876M C 0 2 16.18

4.779 1 8 -2 0 2 18.55

4.356 1 1 3 1 1 & U • * f 4. 237 100 -4 1 1 4 .06 6 25 -4 0 2

3 .855M 45 6 0 C 23.05

3. 85 5M 4 1 1 23*05

3.756 7 -5 1 1 £ O • C f 3.460 30 4 c 2

1 C "7 "3 3. 446 25 0 2 0 23 * O O

3 .408 "a 1 2 0 26 . 13

3.334 6 -6 1 1 26.72

3. 30 0M 6 2 2 0

0 "7 a a 3 . 300M -6 0 2

C "9 A A 3.050 6 6 1 1 Oft 0

2.970 6 -1 1 2 30.06

2 .956 e — 2 1 3 30.21

2.939 e 0 1 3 JUt 39

2.893M 7 -3 1 3

"3 A OO

2 .893M 8 0 0

2 . 826 20 -

1

2 2 31 »64

2. 81 2M 25 0 2 2 31 .80

2.812M 6 0 2 O 1 • BO

2.79 5M 30 — 2 2 2

2. 795M -4 1 3

"3 O A A

2.762M 3 5 2 0 32.39

2.762M 1 2 2 22.39

2. 72 8 5 -3 2 2 3 2.80

2 .639 13 -e 0 2

— — 0 A

2.677M 1 1 -e 1 1 3 3. 45

2.677M 2 2 2 33.45

2. 569M 10 6 2 0 34.90

2.569 1 0 3 2 2 34 .90

2.525 2 -6 1 3

2. 51 2 2 -5 2 2 . r 2

2.479M 9 8 1 1 26.20

2. 479M 4 1 3 36.20

2 .469 9 -2 0 4 36 #36

2.442 "3 4 z 2 36 . 7

e

2.42 8 3 -9 1 1 37 .00

2.39 0 4 -4 0 4 37.60

2.38 3 4 -6 2 2

"3 "7 -7 0 •Z f • I d

2.379 4 -7 1 3 37.78

2.328 2 8 0 2 3e.65

2.31 2M 2 2 0 4 38.92

7
Chromium Phosphate Hydrate, CrP0

4 -6H2 0 - (continued)

o a (a) I 20(°)

2.31 2M c 2 2 38.92

2.262 1 9 x 39 • 62

2 . 250 3 — 7 2 2 40 . 04

2 . 23 3+ 9 —

e

1 3 4 0. 35

2. 233+ -l 3 1 40.35

2.21 6+ — 1

0

1 4 0 . 69

2.21 6+ g 2 0 40.69

2.187 3 41. 24

2.1 78M 7 3 41.42

2. 178M 6 2 2 41.42

2. 169 6 —3 3 1 41.61

2.121 c — 8 2 42.60

2.113 4 — 4 3 1 42 .76

2 . 097 J

' —9 3 4 3.11

2.06 0 2 4 3 1 43.92

2 . 03EM 4 — 8 o 4 44 • 49

2. 035M — 1

1

1 1 4 4.49

2 . 00 6M — 2 2 4 45.17

2. 006M — i 2 4 45. 17

1 .994 -9 2 2 45.44

1 • 992 3 — 3 2 4 45.49

1 . 96 4 3 —4 2 4 46 .18

1 . 92 4M 1 4

a 2 4 47.21

1 . 924M 6 0 4 47 .21

1 .9032M 3 e

•3 1 47. 75

— 1

2

o 2 47.75

1 . 8998 3 —2 c 47 .84

1 .8755M 4 o

c 48 . 50

1 . 8755M o 3 3 48 . 50

1 .8730M -4 1 e 48. 57

1 . 8730M — c 2 4 48. 57

1 . 8554 2 1 3 3 49 . 06

1 . 84 3

1

1L ' «. c 1 c 49.41

1 • 8357M — 10 o 4 49 .6 2

1 .8357M -4 •a 3 49.62

1 • 80P8M g 4 4 50.41

1 » <J w O O ' 9 3 5 0.41

X #Ow JSn 7 — 6 J c £0.57

X • O v O <J m "8 3 1 50.57

1 .7985 6 -5 3 50.72

1 - 77A c 51. 46

1 . 7ft Aft 4 • 1 1 51.64

1 . 75 P8M 2 — £, 3 3 52.14

1X .• 7=5 i 3£? AMor" — 8 2 4 52.14

1 .7376M 3 8 3 1 52.63

1 • 7376M 4 3 £2.63

1.7174 4 1 4 0 53 .30

1 .70 17 + 1 1 1 2 c 2 53. 83

1.7017+ -8 1 5 53.83

1 .6832M 2 12 2 0 £4.47

1 .6832M C 3 £4.47

1 .6668 2 -12 2 2 ££.05

28
Cobalt Hydroxide, s-Co(0H)

2

'—' dl 1 1 L.1 _L C CuKai X = 1.540598

0A; temp. 25±1 °C

The sample was precipitated by adding a solution 0 of NaOH to a hot solution of Co(N03>2- It was

filtered, washed with H2 0 and dried at 150 °C.

Interna] standard Si, a = 5 43088 A

0 d (A) I hki. Color

Reddish gray

Structure 4. €5 3 6C 0 0 1 19. C6

Hexagonal, P3ml (164) , Z = 1, isostructural with 2. 75 5 45 1 0 0 32 .47

Zn (OH) 2 and Ni (OH) 2 [Lotmar and Feilknecht, 2. 371 100 1 0 1 37.92

1936] . 2.327 7 0 0 2 38 .67

1 .7776 45 1 0 2 51 .36

Lattice constants of this sample:

a = 3. 1830 (4) A 1 .591

1

35 1 1 0 £7.91

c = 4.6520(9) 1 . 5507 4 0 0 59 .57

1.5059 25 1 1 1 61 . 53

c/a = 1.4615 1.37 86 5 2 0 0 67.94

1 .3512 13 1 0 3 69.51

Volume „ 40.817 A

3 1.3213 13 2 0 1 71.32

1.3138 6 1 1 2 71 .79

Density

(calculated) 3.781 g/cm 3

Reference intensity

I/I , 1.5(3) corundum

Polymorphism

There is a less stable, blue-green form, called a [Weiser and Milligan, 1932].

Additional patterns

1. PDF card 3-913 [Lotmar and Feilknecht, 1936]

2. PDF card 2-925 [Weiser and Milligan, 1932]

References

Lotmar, W. , and Feilknecht, W. (1936). Z. Kristallogr. Kristallgeometrie Kristallphys.

Kristallchem. 93_, 368.

Weiser, H. B., and Milligan, W. 0. (1932). J. Phys. Chem. 36, 729.

29
Cobalt Tin Oxide, Co

2 SnO

Sample CuKci! X = 1.540598

OA; temp 25±1 °C

The sample was prepared by treating a mixture of

the metals with HNO3 and heating the resultant Internal standard Si, a = 5. 43088 A

nitrates at 1000 °C for 35 hours. There were weak 0 lines of Sn02 and 0030^ present. a (A) I hk£ 20(°)

Color

Black / 4.987 25 1 1 1

1 T "7 "7 1 r • f r 3.056 1 5 2 2 0 29. 20

Structure 2. 60 5 100 3 1 1 34. 40

Cubic, Fd3m (227), Z = 8, spinel structure [Natta 2.49 3 20 2 2 2 35.99

and Passerini, 1929]

.

2. 1593 30 4 0 0 41 .80

Lattice constants of this sample: 1 . 9820 4 3 3 1

/, c 7A '••O • I ** a = 8.6376(3) A 1 .7632 7 4 2 2 51.81

1 .6621 30 5 1 1 55.22

Volume „ 1 .52 68 45 4 4 0 60.60

644.43 A

3 1 . 4599 5 5 3 1 63.69

Density 1 2 0 68.68

(calculated) 6.196 g/cm 33

1 .31 72 9 5 3 3 71 . 58

1.30 21 8 6 2 2 72.54

Reference intensity 1 .2466 5 4 4 4 76.33

VI m

= 3.5(2) corundum 1 .20 97 2 7 1 1 79. 10

Additional patterns 1 . 15 42 1 6 4 2 83.73

1. PDF card 1-1137 [Hanawalt et al. , 1938] 1. 1243 15 7 3 1 86.49

2. PDF card 2-1391 [Natta and Passerini, 1929] 1 .0796 4 8 0 0 91.04

1 .01 78 1 8 2 2 98.37

References .9975 9 7 5 1 101.11

Hanawalt, J. D. , Rinn, H. W., and Frevel, L. K. (1938). Ind. Eng. Chem. Anal. Ed. 10, 457. .9909 4 6 6 2 102.04

Natta, G. and Passerini, L. (1929) . Gazz, Chim. .96 58 6 8 4 0 1 05. 80

Ital. 59 640.

30
Creatinine, C

4

H

7

N

3 0

Synonym

oA ; temp

.

9 1 op 2-amino-l , 5-dihydro-l-methyl-4H-imidazol-4-one o internal standard W, a = 3 ±ODZ4 A

Sample 0 NBS standard reference material $914. The mate- j hk£ zu ^ ; rial seemed, to deteriorate somewhat under exposure to x— rays , i.e. peak heights would decrease 6 .89 35 — 1 0 1 12. 84

if the same sample were re-run. 6. 21 25 1 0 1 14.24

5.69 0 1 2 0 0 1 5.56

Color 5. 257 30 1 1 0 16. 85

Colorless 4.754 1 0 1 1 18.65

Structure 4. 49 6 40 — 1 1 1 19.73

Monoclinic , P2^ /n (14) , Z = 4 . The structure was 4.103 5 2 1 0 2 1.64

determined by du Pre & Mendel [1955]

.

3. 775 1 2 — 2 1 1 23.55

3. 537 2 2 1 1 25. 16

Lattice Constants of this sample

3 . 44 5 10 0 — 2 0 2 25.84

^ — in A'xo {o\ a a — uj

D — D . yjl \ Z ) 3. 308 8 0 1 2 26 . 93

c = o . u±y y z

)

3. 257 75 — 1 1 2 27.36

p — y D . zy \ z

)

3.191 1 3 1 0 2 7 . 94

3. 108 1 2 0 2 28.70

a/D = i . yz /b 3 • 06 1 8 — 3 1 1 29. 1 5

/-i /v. — i ^ con C/D — 1

.

JjZU

2.980 20 —2 1 2 29 . 96

Vo lume o 2.86 8 2 1 2 0 31.16

C A C\ A TV 3 2.84 2 1 4 0 0 31.45

2. 779 2 0 2 1 32.18

Density 2 . 723 3 — 1 2 1 32. 86

(calculated) 1.390 g/cm 3 2. 676 2 l o 1 33 . 46

Reference intensity 2. 63 0 2 2 2 0 34. 06

I/I _ =1. 4b (10) corundum 2. 562 2 4 1 0 34.99

2.512 4 1 1 35.71

Additional pattern 2 * 44 2 1 \J 2 36.78

l . Fur cara /—/ zh [Oiu. rre ana menaei , l^jdd \ 2 • 423M 2 u i 3 3 7.07

Reference 2.423M -1 1 3 37.07

du Pre, S. and Mendel, J. (1955). Acta Crystal- 2.385 2 3 1 2 37.68

1 r^rr-v Q "311 2. 33 2 1 0 38 . 57

2.317 1 — 2 1 3 3 8 o 84

2. 29 7M 1 -3 0 3 3 9.19

2.297M 1 2 2 39.19

2.247 3 -2 2 2 40. 09

2. 202M 1 2 1 40.96

2. 20 2M 4 0 2 40.96

2. 122 1 5 1 0 4 2. 56

2.071 1 a 0 3 43.68

2.051 1L 4 2 0 44. 13

2. 00 0 2 5 1 1 45. 30

1 .97 9 1 0 2 ~ 45 . 82

1 . 957M 2 3 2 2 46 . 36

1 .957M -5 1 2 46.36

1 . 94 4 1 -4 1 3 46.69

1.91 79M 2 -2 2 47 • 36

1.91 79 M 0 3 1 4 7.36

1 • 8857 1 -4 2 2 4 8. 22

1 • 8278 2 -5 0 3 49.85

1.81 56 2 — 3 2 3 5 0.21

1. 8008 1 -6 1 1 50.65

1 .7644 4 -3 1 4 51.77

31
Iron Carbonate, Siderite, FeC0

3

1 Sample CuKa i A = 1 - 540598 A; temp. 25+1 C The sample was a natural mineral from Ivigtut, o Greenland, U. S. Nat. Museum #132849. X-ray Internal standard Si, a = 5. 43088 A

spectrographic analysis indicated that it con- 0 tained from 1 to 2% of Mn. d(A) I hkl 20 (°)

Color

Light yellowish brown o I 2 t . r o 2.795 10 0 0 4 32 .00

Structure <£• Dot 1 L- u 0 6

Hexagonal, R3c(167), Z = 6, isostructural with 2 • 346 d. u

a1 1 0 JO • o**- calcite (CaC0 3> and other bivalent carbonates. 2* 134 20 1 1 3 42. 32

The structure was determined by Erenburg and

Samilov [1963]. <~i C C A O A £. 0 2 to • lO

1 . 79 68 12 0 2 4 50.77

Lattice constants of this sample: 1.7382 30 0 1 8 52.61

a = 4.6935(2) A

1 7"3"t 1 CC 1 • f -J 1 o O 5 1 1 6

c = 15.3860(8) 1 • 52 91 3 2. 1 1 OO * DO

c/a = 3.2782 1 4 & 2 2 O 1 • D

1

i Zi. on a i 0 10 0*T • » O

Volume 1 A *o 1 • -»«:oo 1 1 «**. O 1 4 0P« JO

293.53 A

5 O

o 0 8 ««, OO*A - 0~*t 70

1 • 38 1 8 3 1 1 9 67t7o

Density

(calculated) 3.932 g/cm 3 l t ao 0 0

1.2823 5 0 0 12 73.84

Additional pattern 1 .2593 1 2 1 7 75.42

1. PDF card 8-133 [Andrews, United Steel Co., 1 AO n 2 10 ~I7 - 7fl Ltd. ] cj 2 8 79.85

Reference 1.1 977 4 3 0 6 80 .05

Erenburg, B. G. and Samilov, 0. Ya. (1963). 1 . 1737 2 2 2 0 82.04

Zh. Strukt. Khim. 4, 868. 1. 1254 4 1 1 12 66.39

1.11 54 1 3 1 2 Or. jo

1 . 0872 3 2 1 10

1 • 0820 5 1 3 4 90. 78

1 .0671 4 2 2 6 92.42

.9825 5 4 0 4 103.26

. 9724 5 3 1 8 1 04.78

. 9666 2 2 0 14 1 05. 68

• 9358 2 1 0 16 1 10.80

.9309 6 3 2 1 111.68

.92 56 3 2 3 2 1 12. 66

32
Iron Phosphate, FeP0

4

Sample CuKcti A = 1.540598

OA; temp. 25±1 C

It was prepared by treating Na2HP0^ with FeCl3, o in solution. The resulting precipitate was dried Internal standard Si, a 1= 5. 43088 A

at 100°C, then heated about 5 minutes at 1100°C. o d (A) I hkil Color

Yellowish white

4. 360 1 9 1

r\U 0 20.35

Structure 4 .066 2 1 A 1 21 . 64

Hexagonal, P3i2i (152), Z = 3, analogous to the 3. 750 2 0

a0 O 23.71

structure of low quartz [Cagliotti, 1935]

.

3 • 44 5 1C0 1 a0 2 25.84

Because of the ordering of the cations, the lat- 2 . 843 1L 1 0 3 31 .44

tice parameter "c" is double the size of the "c" of the analogous quartz phase. 2.518 7 1 1 0 35.6!

2. 458 1 1 1 1 36. 53

Lattice constants of this sample: 2.362 14 1 0 4 38.07 o a = 5.0347(4)A 2 . 29 8 7 1 1 2 39. 17

c = 11.245(1) 2.180 1 0 2

A •J 41 .38

c/a = 2.2335 2.142 1L 2 Ao 1 42. 16

2 • 090 1L 1 1 o 43. 25

Volume 2.0335 3 2 0 2 44. 52

246.86 A 1 .9986 2 1 A et 45. 34

1 . 8846 1 2 2

A -3 48. 25

Density

(calculated) 3.044 g/cm 3 1 . "7221 M 6 2 AU

AA 53. 14

1 .7221

M

1 A0 6 53.14

Polymorphism 1 . 6772 1 1 1 5 54.68

PDF card 3-379 is labelled FePC>4 [Hanawalt et 1 . 6304 1 2

5.1 1 56.39

al., 1938]. It appears to be a mixture, or an 1 . 53 1 4 8 2 1 58. 30

entirely different phase.

1 . 5081

M

3 2 1 3 61.43

An inversion from- low to high temperature phase 1 o 50 81 M 1

rtV 61 .43

takes place at 707+5 °C, analogous to the simi- 1 .50 35 2 1 1 6 61 .64

lar inversion from a- to B-quartz. No inversions 1 • 421 AM 10 2 1 ** 65.63

to other forms were found. 1 . 4 21 4M 2 0 6 65.63

Additional patterns 1 . 40 6 9 4 3 0 2 66.40

1. PDF card 17-837 [Schafer et al. , 1956] 1 .3376 a 1

f\w O 70. 32

2. PDF card 18-649 [Kleber et al. , 1965] 1 . 291

2

2 3 0 4 73.25

(composition uncertain) 1 . 2588 1L 2 2 AV 75.46

1 . 2375 2 2

m1 6 76.99

References

Cagliotti, V. (1935). Atti Accad. Naz. Lincei 1 . 2273 2 1 1 o 77.75

CI. Sci. Fis. Mat. Natur. Rend. 22, 146. 1 .209 3 2 3 i A 79. 13

Hanawalt, J. D. , Rinn, H. W., and Frevel, L. K. 1 .0889 1 1 u 90.05

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457. 1 . 069 9 2 4 0 2 92. 1

1

Kleber, W. , Wilde, W., and Frenzel, M. (1965). 1 • 04 49 1L 2 2 94.99

Chem. Erde 24, 77.

Schafer, E. C, Schafer, M. W. , and Roy, R. 1 • V d DO l 1 10 97 .21

(1956). Z. Kristallogr. Kristallgeometrie

,

1.01 60M 2 4 0 4 98. 60

Kristallphys. Kristallchem. 108, 263. 1 . 01 60M 3 1 6 98.60

33
Iron Titanium Oxide (Ilmenite), FeTiO.

Sample

The sample was prepared at NBS by W. S. Brower.

High purity ot-Fe20 3 and TiC>2 were ground in

acetone, pressed into pellets, and heated to 800 °C in air. The sample was again ground in

acetone, pressed, and heated in air at 1000 °C. Three of the pellets were stacked and heated

in an iron crucible for 1.5 hrs. at 1100 °C in an atmosphere of 95% N2 and 5% H2 . The middle

pellet was ground and leached in dilute HC1 to remove faint trace of Fe.

Color

Gray, metallic

Structure

Hexagonal, R3(148), Z = 6; ilmenite is used as

a structure type. The structure was determined

by Barth and Posnjak [1934] .

Lattice constants, of this sample:

a = 5.0884(2) A

c = 14.0932(6)

c/a = 2.7697

Volume 0 316.01 A

3

Density

(calculated) 4.784 g/cm

Reference intensity

I/Icorundum 1.77(11)

Additional patterns

1. PDF card 3-0781 [United Steel Companies,

Sheffield, Eng.]

2. Barth and Posnjak [1934].

3. Michel and Pouillard [1948].

References

Barth, T.F.W. and Posnjak, E. (1934). Z. Kristallogr. Kristallgeometrie Kristallphys

.

Kristallchem. 88A , 265.

Michel, A. and Pouillard, E. (1948). Bull. Soc.

Chim. Fr. 15, 962.

O CuKax X = 1.540598 A; temp. 25+1 °C

Internal standard Si, a == 5. 43088 A

0 a (a) I hkJl 2G(°)

3 .737 30 0 1I O 23.79

2 .754 100 1 n 32.49

2 . 544 7 0 1

i1 u 35 • 25

2 . 349 2 0 a<j £.O 38 . 29

2.237 30 1 1 3 40 . 28

2. 1772 2 0 1 41 .44

2. 10 32 2 2

a\j 0<z. 42.97

1 .8683 4 0 0 0c. AH 48.70

1.83 09 1 1 A\i y 49. 76

1.7261 55 1 1 6 53.01

1 . 65 35 2 2 \ I 55.53

1 .6354 9 0 1 00 56. 20

1 . 62 06 3 1 cp 56. 76

1 . 50 57 30 2 4. 61. 54

1 . 46 86 35 3 0 0 63 . 27

1 .4342 1 1 2

c: 64.97

1 . 37 57 3 2

QO 68. 1 0

1 . 342

1

1 3 1 A\J 1 n 70.05

1.33 37 5 1

11 Q 7 0. 56

1 • 2 834 1 2 1 7 73. 77

1 . 2719 8 2 2 n 74.55

1 . 2453 3 3 76.42

1 .2279 2 2 2 77 . 7

1

1.2101 4 1 2 g 79 . 07

1.2040 3 3 1 2 79 .55

1 . 187 1 6 0 2 1

i. au 80.92

1 . 1 744 1 0 81 .98

1.1 547 9 1 a 83 . 69

1.118 5 8 2 D 87. 05

1 . 0884 1 0 4 2 90.10

1 . 0758 8 2 1 11 AU 91 .45

1 .0663 1 1 1 1 2 92. 51

1.0516 3 4 U 94.19

1.0156 1 1_ £.

1 i 1 X 9 8.66

1 .00 42 3 3 1 8 1 UU « AO

.9872 1L 2 2 9 1 02. 58

.98 1 3 3 0

111 A 1 03.44

. 97 1 9 7 3 c. *+ 1 0 4.86

• 96 1 7 6 4 11 A 1 06.45

• 94 2 1 4 1 3 1 09 • 70

.9341 2 0 t± QO 111.10

.9233 6 1

-3. 0 1 A 1 13.09

.91 56 5 2 U 1 A. 114. 55

• 8899 8 4 1 O 1 19.90

.8814 1 1 1 1 5 121.84

. 8769 2 2 3 8 1 22.90

.8680 4 4 0 1 0 1 25. 1

1

. 8638 2 1 0 1 6 1 26. 19

. 861 5 6 1 2 14 1 26.80

. 8550 5 0 5 4 128.57

34
Lanthanum Titanium Oxide, La

2 Ti20

?

Sample

The sample was prepared by heating stoichiometric

amounts of La (C 2 H 30 2 ) 3* 1. 5H 20 and Ti02 at 1400°

for one hour. The product was then ground and

reheated at 1500 °C for 5 hours.

Color

Colorless

Structure

Monoclinic, P2j (4) or P21 /m(ll), Z = 4. The

structure was determined by Gasperin [1975] and

the compound was shown to be isostructural with

monoclinic Ca2 Nb2 07. La2 Ti2 0y could be indexed

on a pseudo-orthorhombic cell a0=4am

sinB, b0=bm , cD=cm

like the Ca 2 Nb20y reported by Rowland

et al. , [1958]. Brandon and Megaw [1970] attributed the Rowland et al. pseudocell to twinning.

Brandon and Megaw [1970] reported another pseudoorthorhombic cell for monoclinic Ca 2 Nb2 0y: a

0^2am

sinB, b

D=bm , c0=cm/2, 6^90°8" which would

index the data when weak l=2n + 1 reflections are

ignored.

Lattice constants of this sample:

a = 13.015(2) A

b = 5.5456(7)

c = 7.817 (1)

6 = 98.64 (2) 0

a/b = 2.3468

c/b = 1.4096

Volume 0 557.80 A

3

Density

(calculated) 5.782 g/cm 3

Reference intensity

I/I . = 1.7(1) corundum

Additional patterns

1. PDF card 27-1182 [Nanot et al. , 1974]

2. MacChesney and Sauer [1962]

3. Roth [1956]

References

Brandon, J. K. and Megaw, A. D. (1970). Phil.

Mag. 21, 189.

Gasperin, M. (1975). Acta Crystallogr. B31 , 2129.

MacChesney, J. B. and Sauer, H. A. (1962). J. Amer. Ceram. Soc. 45, No. 9 , 416.

Nanot, M., Queyroux, F. , Gilles, J., Carpy, A.,

and Galy, J. (1974). J. Solid State Chem.

11 , 272.

Roth, R. S. (1956). J. Res. Nat. Bur. Stand. 56,

17.

Rowland, J.F., Bright, N. F. H. , and Jongejan, A. (1958). Advan. X-ray Anal. 2_, 97.

CuKcq A = 1.540598

0A; temp . 25+1 °C

Internal standard Ag, a = 4.08651

0A

0 d(A) I hk£ 20 (°)

12. 84 -7

r 1 0

ftu A - AA

6.426 10 2 0 0 13.77

5. 095 8 1 1 0 17.39

4 • 20 1 4 0 2 1 u £ 1 • 1 J

4.014 4 -3 0

11

3 . 86 4M 1 1 0 0

0

3. 864M -1 0 2 23*00

3.54 6 2 2 1 1 25*09

-3 "3. C\ O 1 1 1 X 3 1

ftu £0 • £. 3

0 • <dO 1 <3> 1 1 £ f • * 1

3*217 C ft 4 0

ftu 3.172M 30 0 1 2 28.11

3* 172M -1 1 2 28.11

O . 1

1

2 0 cut OO

3.11 2M -3 0

0 £0 • 00

2 . 99 5M 1 ft ft 1 1 0 OO A 1 2.995M • 2 1 2 29.81

2.782 50 4 1 0 32. 15

2 .77 4

C ft 0 2 ft 0£TO O S • £ O

2.71 3M 2 1 0 a c ^ OQ

C.m f 1 OM -3 1 c. O & • ^ 2.677M 25 3 0 2 33.44

2.677M -4 0 2 33.44

tC. . 3 f JM aO C 0 JHt OH

2 . 57 3M C 0

fty O * • C*f

2 . 5o 0 -5 0 1

-a c _ ft -a 2.516 2 4 1 1 35*66

2.41 1M "a 3 1 2 37*27

^ . *H 1 M -4 1 c. £1 JlO 2 2

1 "^7 .fl4

£. . JO O * -1 1

*a O O * 1 O

2.336M 5 0 1 3 38.51

2.336M 5 1 0 38. 51

2. 329 6 2 U JO*C£

2 .307M 4 0

-3 0 ft 1

2 . 307M -5 0

0 JO ft 1 2.282 3 -3 2 1 39*46

2.277 4 2 0 3 39*54

0 0 c "a ui O ft 0 2 c .QQ

2 . 253M -1 2 O

"3 Oa1 • O O

2. 187M 0 1 2 c. A 1 2 A. 2. 187M 2 2 41.24

2. 181M c 3 2 1 41 .36

2 . 1 8 1 M -3 1

•aJ

2 . 144 1 1 6 0

ftU AO. 1 1

2 . 13 1

M

1 7 4 1 0 a 0 *ao 2. 131M 1 2 42*39

2. 1008 25 4 2 0 43*02

2 .071 1M 17 2 2 2 43*67

2. 071 1M -3 2 2 43*67
Lanthanum Titanium Oxide, La

2

Ti' 2 0

7

- (continued)

a (a) I hkSL 20 (°)

2. 0261 2 -4 1 3 44 ,69

2 . 0078M 8 5 0 2 45 ,12

2. 0078M -6 0 2 45 > 12

2.00 07 8 6 1 0 45..29

1 .9783 2 4 2 1 45 ,83

1 .9542 30 -1 0 4 46 ,43

1 .9264M 20 3 2 2 47 , 14

1 .9264M -4 2 2 47 > 14

1 . 8865+ 30 5 2 0 48 ,20

1 . 8865 + 0 2 3 48.,20

1 . 8385M 2 1 2 3 49.,54

1 .8385M 7 0 0 49.> 54

1 .8302 2 1 3 0 49 ,78

1 .82 40M 2 0 1 4 49 ,96

1 . S240M -2 1 4 49 ,96

1 . 80 1

8

2 -3 2 3 50 .62

1 .7873 3 C 2 1 51 .06

1 • 7772 8 2 3 0 51 ,37

1 .771 8M 1 5 1 1 4 £1 • 54

1.7718M -3 1 4 51 ..54

1 . 7664M 1 1 6 0 2 51 .71

1 .7664M -7 0 2 51..71

1.7572 5 -7 1 1 52.,00

1 .7447 4 7 1 0 52.. 40

1.73 09 1 7 0 1 52 .85

1 .71 56 2 2 3 1 53.,36

1 .6967 + 8 3 3 0 54,,00

1 .6967 + 6 2 0 54.,00

1. 6933M 7 2 1 4 54,. 12

1 .6933M -4 1 4 54,. 12

1 .6821

M

7 6 1 2 54,.51

1. 6821M -7 1 2 54..51

1 .6691 + 20 3 0 4 54,.97

1 .6691+ -5 0 4 54,.97

1 .6522 3 7 1 1 £5. 58

1 .6402M 1 1 1 3 2 56,.02

1 .6402M -2 3 2 56..02

1 . 6256M 3 5 2 2 56,.57

1 .6256M -6 2 2 56

,

57

1.6025 13 4 3 0 57,.46

1 . 59 77 25 -1 2 4 57, 65

1. 5889M 16 2 3 2 58..00

1 . 58 89M = "3 3 2 58. 00

1 . 5851M 9 0 2 4 58, 15

1 .5851

M

— 2 2 4 £8

.

15

1 • 57 08M 4 7 0 2 58. 73

1 . 5708M -8 0 2 58. 73

1 . 5554 3 4 2 3 59, 37

1 .54 46 6 8 1 0 59. 83

1 . 521 1

M

3 3 3 2 60, 85

a (a) I hki. 20(°)

1 . 52 1 1

M

mm 4 3 2 60.85

1.51 10M 8 7 1 2 61.30

1.5110M -8 1 2 61 .30

1.4984M 3 4 1 4 61.87

1 .4984M -6 1 4 61.87

1.4893+ 6 6 2 2 62.29

1 . 4893+ -7 2 2 62.29
Lead Hydrogen Phosphate, PbHP0

4

Sample

The sample was prepared by adding acidified Pb

acetate solution to a cold solution of NaHPOij.

The precipitate was then washed with distilled

water and dried in the air.

Color

Colorless

Structure

Monoclinic, P2/a (13), Z = 2. The structure of

PbHPOit was studied by Bengtsson [1941] .

Lattice constants of this sample:

a = 5.7822(5)&

b = 6.6454(5)

c = 4.6843(4)

6 = 97.14(1)°

a/b

c/b

0.8701

0.7049

Volume 0 178.6 A

3

Density

(calculated) 5.638 g/cm 3

Reference intensity

I/I , = 5.2(2) corundum

Additional pattern

1. PDF card 6-274 [ X-ray Diffraction Patterns

of Lead Compounds, 1954]

.

References

Bengtsson, E. (1941). Ark. Kemi Mineral. Geol.

15B, No. 7. X-ray Diffraction Patterns of Lead Compounds

(1954)

.

(Thornton Research Center, The Shell

Petroleum Co .

, Ltd

.

) P. 54.

CuKci! X = 1.540598 A; temp . 25±1 °C

Internal standard W, a = 3.16524

OA

d(A) I hkJi. 29 (°)

6.64 25 0 1 0 13.33

4.650 30 0 0 1 19.07

4. 341 50 1 1 0 20.44

3.80 8 11 0 1 1 23. 34

3. 332 90 -1 1 1 26.77

3.325 ICO 0 2 0 26.79

3 . 032 80 1 1 1 29.44

2.876 30 1 2 0 31 .07

2.868 35 2 0 0 51.16

2. 702 1 5 0 2 1 33. 1 J

2. 632 7 2 1 0 34.03

2. 589 1 3 -2 0 1 34.62

2.516 20 -1 2 1 35.65

. 2.380 5 1 2 1 37. ^7

2.324 1 5 C 0 ? 33.71

0 d (A) I hkd 20 (°)

2 O 2 0 1 38. 86

2.216 7 0 3 0 40.69

2. 186 6 2 1 1 41.26

2.171 1 o

i e 2 2 0 41 • 57

2.133 1 7 -

1

1 2 42 . 34

2 . 066 7 1 3 0 43 • 79

2.042 1 2 -2 2 1 44.32

1 .9994 10 0 3 1 45.32

1 • 972

o

1 1 2 45 . 97

1 C571 1 0 -2 u 2 47 .12

1 • V 20 O 1 0 — 1 3 1 47. 29

1 .9047 15 0 2 2 47.71

1 .9002 17 2 2 1 47. 83

i . cojy 4 — 1 2 2 48.79

1 . OS 7 2 9 1 3 1 49.01

1 . QJ 1 1 8 — 2 1 2 49 .18

1 .8375 11 3 1 0 49. 57

1 .7834 1 3 -3 1 1 51 . 18

1 . 75 31 1 6 2 3 0 52. 1 3

1 . 7046 7 2 0 2 53 .73

1 • 68 32 3 — 2 3 1 54 • 47

1 .6665 7 -2 2 2 55. 06

1 . 66 1

8

4 0 4 0 55.23

1 • OO r f a 2 0 55 .38

1 • eft 2 9 7 3 1 1 55 .92

1 .6175 5 —3 2 1 56 .88

1 .6030 9 0 3 2 57.44

1 .6005 10 2 3 1 57.54

1 CO 1 A 57 .73

4 C~7 (I ~7 I i 3f y

r

m1 1 J 2 58 . 37

I . C O JO 1 0 ft 1 59 .02

1 . 5495 3 0 0 3 59. 62

1 .5339 3 -3 1 2 60.29

1 . 52 52 A*+ ii O V • O (

C.

1.51 0 6M 7 1 3 2 61.32

1 . 5106M 3 2 1 61 .32

1 . 5044 7 -1 1 3 61 .60

1 . 49 32 7 1 ft 1 62. 1

1

1 • 4536 5 - 2 3 2 64 • 00

1 .4474 2 3 3 0 64 .31

\ .44 02 3 -2 0 3 64.67

\ .4374 4 2 4 0 64.81

1 .4344 4 4 0 0 64 . 96

1 . 42 3 5 4 — 3 2 2 6 5.52

1.4 20 4M 6 —4 0 1 65 .68

1 . 4204M -3 3 1 65. 68

1 . 41 74 8 1 1 3 65. e4

1 . 4045 3 0 2 3 66 .52

1 • 40 1

0

5 — 1 2 3 66 .71

1 • 3645 2 3 1 2 68 • 74

1 . 3509M 3 0 4 2 69. 53

1 . 3509M 2 3 2 69.53

1 .3467 4 3 3 1 69.78

1 . 3371 2 -1 4 2 70.35

37
Lead Hydrogen Phosphate, PbHP0

4

- (continued)

CuKaj X = 1.540598 A; temp . 25±1 °c

Internal standard W, a — 3 . 16524

0

o d (A) I - hk5,

1.3291M 4 1 2 3 70.84

1 • 329 1

M

0 5 o 70 . 84

1,3215 — 2 2 3 71.31

1 • 31 67 4 4 2 q

1 • 3071 1 -4 2 i. 72 .22

1 . 29 47 + 5 1 4 2 73.02

1 • 2947+ — 4 0 2 73. 02

1 • 2947+ 1 5 o 73.02

1 • 28 41 1 _3 3 2 73 .72

1 •

2

7 80 3 0 5 74 .13

1 . 2697 3 0 3 3 74.70

1 . 2672 3 - 1 3 3 74 . 87

1 • 26 1

1

4 — 3 3 75 . 30

1 • 2582 3 -2 4 2 75. 50

1 • 25 41 2 3 4 o 75 .79

1 .2367 3 -3 4 1 77. 05

1.2 30 5 2 4 2 77 .51

1 -PI A 1 1 3 3 78. 78

1.20 6?M 7 2 5 o 79 .38

1 . 20 62M -4 2 2 79. 38

1.20 43 6 4 3 0 79.53

1.1 965 2 —4 3 80 .15

1 • 1900 1 2 4 2 80 .68

1.18 69 4 3 4 80 .93

1.18 26 3 -2 5 81 .29

1 . 1620 n 0 4 83.04

1.1581 p 0 2 83 .39

1 . 1531 5 2 5 1 83. 83

1.1435 2 -3 4 2 84.70

1 .1408 2 4 1 2 84.94

1 .1373 1 4 3 1 85. 27

1.1312+ 6 -5 1 1 85.84

1 .1312+ -1 4 3 85.84

1.1312+ 5 1 0 85. 84
Magnesium Chromium Oxide Hydrate, MgCr0

4 -5H

20

Sample

The sample was prepared at NBS from an aqueous

solution of MgCrO^ by slow evaporation at room temperature

.

Color

Vivid orange yellov

Structure

Triclinic, PI (2) , Z = 2. The structure was determined by Bertrand et al. [1971] , and the

compound was shown to be isostructural with

CuSOit «5H2 0.

Lattice constants of this sample

a = 6.4186(9) A

b = 10.787 (2) c = 6.1592(9)

a = 98.60 (1)

6 = 108.80 (1) Y = 75.58 (2)

a/b = 0.5950

c/b = 0.5710

Volume 0 389.87 A

3

Density

(calculated) 1.962 g/cm3

Reference intensity

I/I , = 0.58(3) corundum

Additional pattern

1. PDF card 23-1223 [Thrierr-Sorel and

Lallemant, 1969] . The cell and indexing

on it are incompatible.

PDF card 1-0243 labelled 7H 2 0 appears to be a mixture with the 5H2O.

References

Bertrand, G., Dusausoy, Y . , Protas, J. and

Watelle-Marion, G. (1971). C. R. Acad. Sci

.

Ser. C 272 , 530.

Thrierr-Sorel, A. and Lallemant, M. (1969).

C. R. Acad. Sci. Ser. C 268, 1748.

0 CuKci! A = 1.540598 A; temp . 25±1 °c

Internal standard Ag, a = 4.08651

0A

0 a ^a; T hk£ 20(°)

10.43 10 0 1 0 8. 47

5.94 45 1 0 0 14.90

5.70 15 1 1 0 15.52

5.248 45 0 — 1 1 lOlOO

4.971 100 -1 — 1 1 17. 83

4.414 30 1 2 0 20. 10

4.128 8 -1 -2 1 21.51

4.03 5 30 0 -2 1 22.01

3.740 60 0 2 1 eJ< If

3.647 9 1 0 1

3.553 30 -1 0 23. 04

3.473 17 0 3 0 25.63

3.353 50 1 -1 1 26.56

3.323 20 1 3 0 26. 81

3.237 35 -1 -3 1 27. 53

3.220 30 -1 2 1 27.68

3. 138 14 -2 -1 1 28.42

3. 114 45 1 2 1 28.64

3.087 25 0 -3 1 28. 90

3. 032M 35 -2 0 1 29.44

3.032M 2 1 0 29 .44

2.987 55 -1 0 2 29.89

2.979 60 -2 -2 1 29.97

2.906 9 0 0 2 30 . 74

2.873 14 1 —2 1 31 .11

2.855M 50 2 2 0 31 .30

2. 85 5M 0 -1 2 31.30

2.826 35 -1 -2 2 31.64

2.749M 70 -1 3 0 32. 54

2.749M 0 1 2 32.54

2 . 741 -1 1 2 32.64

2.651 4 -2 -3 1 33.79

2.605 20 0 4 0 34.40

2.598 20 1 4 0 34. SO

2.578 8 - 1 — 4 1 34 .77

2.541 12 2 3 0 35.30

2.484 1 1 -2 -2 2 36*13

2.475 12 -2 0 2 36.26

2.46 2 16 0 2 2 36. 47

2.41 5 13 1 — 3 1 37. 20

2.40 4 15 -1 2 2 37.38

2.387 10 2 1 1 37.66

2.37 3 13 2 0 1 37.88

2. 349 3 . 1 0 2 38.29

2.312 8 0 4 1 38.93

2.30 2 19 1 1 2 39 .10

2.300 20 -2 -3 2 39. 14

2.280 3 1 _ «1 icL JV « D O 2.246 14 2 -1 1 40*11

2.21 6 8 -1 4 0 40*69

39
Magnesium Chromium Oxide Hydrate, MgCr0

4 -5H

2 0 - (continued)

o a (a) I hkS, 20 (°) a (a) I hkS, 20 (°)

2.207 18 2 4 0 40.86 1 .6566+ -3 -3 3 55.42

2. 122 12 1 -2 2 42.57 1.6454 18 -1 3 3 55.83

2. 113+ 16 - 1 -5 1 42.76 1 A 1 QAM 1 2 — A O C£ _ 11 A

2. 113+ 1 5 0 42. 76 1 - Al QAM 9*a c a kA - An

2. 084 9 0 5 0 43. 39 1 • Dv j £. 1*1 o A p 9 r • C W

2.062 18 -2 -4 2 43.87 1 .6092M -3 3 X 57.20

2.052+ 30 -2 2 2 44.10 1 .5992 7 -4 -2 X 57.59

2.052+ 2 -2 1 44. 10 1 • jot 1

iA a\J 9

a9

Kfl. p-7

2.024 7 3 1 0 44.75 1 C7Q04 A 3 _ ao

aO

Au CO _ 7.Q

2. 01 5M 5 0 -4 2 44.94 I e Of Vet ""9 aO CO 1Q

2.01 5M -3 -3 1 44.94 1.5770+ 12 1 5 2 58.48

1 .997M 20 3 2 0 45.38 1.5770+ -1 5 2 58.48

1 . 997M -1 -2 3 45.38 1 • DO f ao

• -a A 9w • OO

1 .978M 6 3 0 0 45. 84 •y

r a A 1A 1. 97 8M -3 -2 2 45.84 1 CCCQ7U „ A A p CO. 97* A

| QaT

A. 973 6 -2 -5 1 45.97 1 . 5559M 7 2 4 2 59.35

1 .9*5 13 -2 -1 3 46.66 1 .5559M -2 5 0 59.35

1 . 938M 18 0 0 3 46.85 1 . 9"#- **o O — A _ a p CO. OA 9 a» • 0*f*

1 .938M -

1

1 3 46. 85 1 - ^4.2 AM A V — A O j a> • a'"f

1 . 923+ 16 -3 0 2 47.22 _p CE 1A 9ar • a'"*1

1 .923+ -2 -2 3 47.22 l .5334M 5 -1 -1 4 60.31

1 .917 16 0 5 1 47.38 1 . 5334M -3 -6 1 60.31

1 .904+ 30 -3 -3 2 47.74 11 • COOS 9t fct o

1A

*7

w AAOU .. AAOU

1 .904+ 3 3 0 47.74 A • ? A Oc r*i Ao •A o A 60 .98

1 .881+ 12 -1 -3 3 48.35 1 . Ol OtW 1

A.

1 .881+ -1 -5 2 48.35 1. 5164M 6 -4 0 2 61.06

1 • 87 1

M

15 -3 1 0 48.62 1 .5164M 4 2 0 61.06

1 . 87 1

M

0 4 2 48.62 1A •

- c^ft OvJ AIM O A PI C p *-> 1A OA.

1 .86 5 1 1 — 3 —4 1 48. 78 iA

.•

cir» j «J aim C A " •? 1 OA. At. J£c 2

1 . 84 1

M

4 2 -3 1 49.46 1 - AO "7 A A•r — 2 • A 1 . Ql

1 . 84 1

M

-2 -3 3 49.46 1.4881 4 0 7 0 62.35

1 . 8220M 10 2 0 2 50.02 1 .4842+ 6 4 3 0 62.53

1 . 8220M 2 1 2 50.02 1 - AO A9* A*r A 62 . 53

1 .8045M 6 -2 1 3 50.54 A • *T » OOI*i A"T _ -a J 2 3 63.03

1 .8045M - 1 4 2 50.54 1 £l7 4AM A

1 . 8008 6 -1 2 3 50.65 1 .4620 6 2 7 0 63.59

1 .7785M 17 -1 -6 1 51.33 1 .4575 7 3 1 2 63.81

1 .7785M —2 4 0 51 .33 1 a c ~a o o V A A* AA. A2

1 .7718M 17 -1 5 1 51 • 54 1 AC * o 1 * *fD A «1 c aO _ -a 9 1 AA -IP

1.7718M 1 6 0 51.54 A* fA p AAO*. -. £921

1 .7491 5 0 -3 3 52.26 1.4443 1L -2 -6 3 64.46

1 . 7466M 6 3 1 1 52.34 1 . 4400+ 7 -2 -7 2 64.68

1 . 7466M 1 -5 1 52.34 % - A A n Ai a p 2 64. 68

1 . 7343 8 -1 -4 3 52.74 A • tJ 0*T 2 q 3

1.7249 6 1 -4 2 53.05 1 A97AX 1 A. A ** 4 o 65. 32

1.71 97 8 — 2 —3 5J . 22 1. 4274+ -4 -3 3 65.32

1 .6979M 25 -3 -2 3 53.96 1 .4096 3 -1 2 4 66.25

1 .6979M -3 -5 1 53.96 1.39 67+ 3 -1 -4 4 66.94

1 .6738 2 2 3 2 54. 80 1 .3967+ 3 3 2 66.94

1.6566+ 16 3 -1 1 55.42

40
Manganese Phosphate, Mn^O

Sample CuKctj A = 1.540598 A; temp . 25±1 °c

XL- WCto J^i- CJ^d-L. 11 Will d O K~{J ILllXUllLC L.1 1L 111 i. A. I—Hi. t— Ul o Mn02 and P2°5- Internal standard W, a = 3.16524 A

Color a (A) I hk£

tr J1

1 -L I W1 IX Lc

S trueture 5. 166 8 1 1 0 17.15

Monoclinic, C2/m (12), Z = 2, isostructural with 4. 432 7 0 0 1 20. 02

Sc2Si207 (thortveitite) . The structure of 4 . 294 3 0 2 0 20.67

M112P2O7 was determined by Lukaszewicz and 3. 107 60 1 1 1 28.71

Smajkiewicz LI 961 J

.

3.086 100 o 2 1 28.91

Lattice constants of this sample

2.944 60 -2 0 1 30 . 34

a = 6.636(1) A

2 . 61 8 1 8 1 3 0 34. 22

b = 8.584(1) 2. 585 20 2 2 0 34.67

C = 4.5457(9) 2 . 37 6 4 2 0 1 37. 83

B = 102.78(1) 0 2 . 348 2 -1 3 1 38. 30

a/t> = u . / / 31 2. 217 3 0 0 2 40.66

c/b = 0.6850 2. 181 6 -1 1 2 41 . 37

2.171 20 1 3 1 41 .56

Volume „ 2. 147 4 0 4 0 42. 06

252.55 A

3 2.093 6 3 1 0 43.19

Density 2 .C78 1 5 2 2 1 43. 52

(calculated) 3,733 g/cm 3 2 . 070 1 5 _ 3 1 1 43.69

i o -J ~ QO n\j £

Reference intensity 1 .971 3 0 2 2 46.02

I/I , = 1.50(6) 1 .932 4 0 4 1 46.99

corundum

Additional pattern 1 . 851 14 -2 2 2 49 . 18

1 PDF rarri RSR TDnw PhpTnir'aT Cn 1 1 .7708 4 -1 3 2 51.57

1 .7519 1 3 1 1 52. 17

Reference 1 .7333 4 — 2 4 i 52.77

Lukaszewicz, K. and Smajkiewicz, R. (1961)

.

1 . 7227 7 3 3 o Rocz. Chem. 35, 741.

1 .7108 7 — 3 3 1 — -J . ZJ £Z 1 • 6649 9 O o i £.

1 .6591 8 1 5 0 55.33

1 . 62 0 9 1 8 1 3 2 56.75

1 .6175 1 1 4 0 0 56.88

1 .58 36

1 . 55 2 3

1 . 541

3

1. 5325

1 .52 63

2

3

7

6

-12

0

-4

1

5

2

4

2

5

58.21

59.50

59.95

60.35

60.6 2

1 . 51 75

1 . 4937

1 . 4834

1 . 47 1

5

1 . *309

5

4

3

4

5

•2-4

0

4

0

6

12

2

2

0

61.01

62.09

62.57

63. 13

65. 14

1 .4224

1 . 39 21

1 .3659

1 .33 90

3

2

3

9

4

4

•1

•1

0

2

5

3

65. 58

67.19

68.66

70. 24

41
Manganese Titanium Oxide (Pyrophanite) , MnTi0

3

Sample

The sample was prepared by grinding together

equimolar amounts of MnCC>3 and K2TiC>3. The mixture was heated in a silver boat which was placed in a tube with N2 current. The sample was then heated about 5 min. with a torch until

the sample was red hot (=900 °C)

.

Color

Gray yellowish brown

Structure

Hexagonal, R3 (148) , Z = 6, isostructural with

FeTiG^. The structure of FeTiC>3, ilmenite, was determined by Barth and Posnjak [1934] . Shirane,

Pickart and Ishikawa [1959] confirmed the structure of MnTiC>3 by neutron diffraction.

Lattice constants of this sample:

a = 5.1396(1) A

c = 14.2902(6)

c/a = 2.7804

Volume o 326.91 A

3

Density

(calculated) 4.596 g/cm 3

Reference intensity

I/I , = 1.5(1) corundum

Polymorphism

Syono et al. [1969] report the existence of a high pressure magnetic phase of MnTi0 3-

Additional patterns

1. PDF card 12-435 [Lee, 1955]

2. Portnov [1963]

3. Posnjak and Barth [1934]

References

Barth, T. F. W. and Posnjak, E. (1934). Z. Kristallogr. Kristallgeometrie Kristallphys.

Kristallchem. 88A , 265.

Lee, D. E. (1955). Stanford Univ. Publ, Univ.

Ser. Geol. Sci. 5_, 44.

Portnov, A. M. (1963). Dokl. Akad. Nauk. SSSR

153 , 187.

Posnjak, E. and Barth, T. F. W. (1934). Z. Kristallogr. Kristallgeometrie Kristallphys.

Kristallchem. 88A , 271.

Shirane, G. , Pickart, S. J., and Ishikawa, Y. (1959). J. Phys. Soc. Jap. 14_, No. 10.

Syono, Y . , Akimoto, S. , Ishikawa, Y. , and Endoh,

Y. (1969). J. Phys. Chem. Solids 3_0, 1665.

O CuKctl X = 1.540598 A; temp. 25±1 °C

Internal standard Ag, a = 4.

O 08651 A

0 d (A) I hk£ 20(°)

4 25 3 1 0 1 20.67

3.776 2 5 0 1 2 23 .54

2.785 100 1 0 4 32. 1

1

2.569 70 1 1 0 34.89

2.38 11 4 0 0 6 27.75

2.2620 30 1 1

-a 39.62

2. 1985 4 0 2 1 41.02

2.1244 2 2 0 2 42.52

l.e887 40 0 2 4 48. 14

1 .7469 40 1 1 e 52.33

1 .671

0

5 2 1 1 54.90

1 .6577 1 0 0 1 8 55.38

1 .6378 3 1 2 2 56. 11

1.5220 35 2 1 4 60.81

1 .48 38 30 3 0 0 62.55

1 .44 96 2 1 2 5 64.20

1 .3929 3 2 0 e 67.15

1 .3605 1 1 1 0 10 68.97

1 .3507 4 1 1 9 69.54

1 . 2849 e 2 2 0 73.67

1 . 2593 3 3 0 6 75.42

1 . 2403 2 2 2 3 76. 79

1.2247 4 1 2 8 77.95

1 .2164 -3 3 1 2 76. 58

1.2023 6 0 2 10 79.69

1 . 16 68 1 0 1 3 4 62.63

1 . 1307 6 2 2 € 6 5.68

1 . 0996 1 0 4 2 88.94

1 .0892 7 2 1 1 0 90.02

1 . 0804 2 1 1 12 90.95

1 . 06 7 3 I 1 0 13 92.40

1 . 06 25 3 4 0 4 92. S3

1.0157 3 3 1 e 98.65

.9989 1 2 2 9 1 CO. 91

. 9949 3 0 1 14 101 .47

.98 18 7 2 2 4 103.36

.9714 5 4 1 0 1 C4 . 9 3

.9615 1 2 3 5 106 .48

.9526 2 0 0 IS 107.92

.9517 1 4 1 3 108.07

.9444 3 0 4 e 1C9.30

.9342 5 1 3 10 1 1 1 . 09

.9279 4 2 0 14 1 12.23

.8994 7 4 1 e 1 17. 85
Niobium Silicide, a-Nb

5

Si" 3

Sample

The sample was prepared by R. M. Waterstrat at

NBS by arc melting in vacuo four times and

annealing at 1600 °C in vacuo for 4 hours.

Color

Gray metallic

Structure

Tetragonal, I4/mcm(140) , Z=4, isostructural with

Cr5B3. The structure of a-NbsSi3 was determined

by Parthe et al. [1955]

.

Lattice constants of this sample:

a = 6.5698(3) A

c = 11.8877(8)

c/a = 1.8094

Volume 0 513.10 A

3

Density

(calculated) 7.104 g/cm 3

Reference intensity

I/I , = 3.9(3) corundum

Polymorphism

Three modifications of NbsSi3 have been reported

by Knapton [1955]. The ot-NbsSi3, stable at low

temperature is tetragonal, CrsB3 type, and the

3-Nb5Si3, high temperature form is also tetragonal, W5Si3 type. The transition occurs between

1900°C and 2100°C. The third modification reported by Knapton [1955] and found to exist when 1-2%

carbon is present is hexagonal, Mn5Si3 type.

In some literature the composition is given as "Nb3Si2 ."

Additional pattern

1. PDF card 9-222 [Parthe, 1955].

References

Knapton, A. G. (1955). Nature 175 , 730.

Parthe, E . , Lux, B., and Nowotny, H. (1955).

Monatsh. Chem. 86, 859.

CuKaj X = 1.540598 A; temp. 25±1 °C

O Internal standard Si, a = 5.43088 A

d(A) I hk£ 20(°)

3.660 8 112 24.30

3.283 2 200 27.14

2.971 3 004 30.05

2.875 17 202 31.08

2.854 25 211 31. 32

2.504 25 114 35.84

2.360 100 213 38.10

2. 325 13 220 38.70

2.204 30 204 40.92

2.963 <1 222 41.72

o d(A) J ViV 0

I IK X. it) l ;

2.077 40 310 43. 54

1.982 16 006 45.75

1.962 1 312 46.24

1.848 1 215 49.26

1.831 <1 224 49.77

1.823

. . <1

! 116 50.00

1 . 802 <1 321 50 .62

1.696 1 206 54.02

1.655 <1 323 55.47

1.642 1 400 55.97

1.5792 8 411 58.39

1 . 5488 4 330 59.65

1.5077 1 226 61.45

1.4982 2 332 61.88

1.4859 3 008 62.45

1.4780 16 413 62.82

1. 4699 20 pi 7 400 63.21

1.4464 <1 325 64. 36

1.4376 9 404 64.80

1.4338 17 316 64.99

1.4158 <1 118 65.92

1 . 3731 13 334 68 .25

1.3534 1 208 69.38

1.3170 <1 424 71.59

1.2646 2 406 75.05

1.2591 2 512 75.44

1.2513 2 228 75 . 99

1.2201 4 336 78.30

1.2135 2 521 78.81

1.2085 6 318 79.20

1.2045 5 219 79.51

1 . 1888 80 . 78

1.1820 5 514 81.34

1.1800 4 426 81.51

1.1660 12 523 82.70

1.1623 10 417 83.02

1 . 1519 1 1*1* 10 83 . 94

1.1400 <1 442 85.02

1.1267 4 530 86.26

1.1178 2 2«0«10 87.12

1.0950 3 600 89.41

1 . 0854 <1 525

1.0818 <1 444 90.80

1.0534 <1 534 93.98

1.0448 2 428 95.00

1.0318 1 3*1 «10 96.59

1 .0276 1 604 97 . 12 1.0171 2 419 98.46

1.0141 3 2-1-11 98.85

43
Niobium Silicide, 6-Nb

5

Si' 3

Sample

The sample was prepared by R. M. Waterstrat at

NBS. Niobium and silicon placed in a copper

crucible were arc melted under argon. The

product was then rapidly cooled.

Color

Gray metallic

Structure

Tetragonal, I4/mcm (140), Z=4 [Parthe, Schachner,

and Nowotny, 1955], isostructural with'W5Si3. The

structure of WsSi3 was determined by Aronsson

[1955].

Lattice constants of this sample:

a = 10.0289(4) A

c = 5.0698(4)

c/a = 0.5058

Volume 0 509.91 A

3

Density

(calculated) 7.149 g/cm 3

Reference intensity

I/I , = 1.22(15) corundum

Polymorphism

Three modifications of NbsSi3 have been reported

by Knapton [1955]. The ct-Nb 5 Si3, stable at low

temperatures, is tetragonal Cr5B3-type and the

8-Nb5Si3 high temperature phase is reported here.

The ct-3 transformation occurs between 1,900 and

2100 °C. The third modification reported by many

authors and found by Knapton [1955] to exist when

1-2% carbon is present is hexagonal Mn5Si3~type.

In some of the literature, M5Si3 compounds have

been labelled "M 3 Si 2 ."

Additional pattern

1. PDF card 9-272 [Parthe, Nowotny, and Schmid,

1955]

.

References

Aronsson, B. (1955). Acta Chem. Scand. 9_, 1107.

Knapton, A. G. (1955) . Nature London 175 , 730.

Parthe, E. , Nowotny, H. , and Schmid, H. (1955).

Monatsh. Chem. 8_6, 385.

Parthe, E. , Schachner, H. , and Nowotny, H. (1955).

Monatsh. Chem. 86, 182.

CuKaj X = 1.540598

oA; temp. 25±1 °C

Internal standard Si, a =

O 5.43088 A

o d(A) I 20 ( )

7.10 3 1 1 0 12.46

D • y 2 1 2 2 0 0 17. 65

O • D«* O A C 2 0 25.09

"3 "3 A 1 d

~ C 1 1 26.50

O • 1

" d

"3. A •ao 1 0 28.11

2. 536 30 0 0 2 JO • 0 r 2

O * CAT DU r Q A "a c 70

O AAA o A O U

a 2 i JDtOi

2 « o~> < 1 A 11 1 2 37.66

d « JO D i 1 a 3 0 38.02

2. 263 40 2 0 ^ oy»ou

2

*3 « d*+ OATJ d d 2 0 40 • 1 0

O t O T £• 170 1 AA 1 1 4 1.12

O A A O C ADOft A 2 2 43.86

1 T O O A <3 A, 0 2 51.21

1 .7481 6 5 2

11 C3^O • OtL QV

1 • 72U U 1 d 3 O DO • A X

1 AO A 1 1 • DO U I

1 1 i l- 2 2 D** • Do

1l*OfA7 O 1 2 1 1 0 0 54.86

1 • 58 54 1 A 1 ** AO 2 0 58.14

1 .5809 10 2 1 3 DO • 0 d.

1 • 56 74 I AD 1 1 58 . 87

1 • 553 8 1 2 DV . ** *r

1 A CI A 1 1 A eD 4 1 61.98

i A C O A Q A 4 2 64.05

1 . 44 37 18 3 2

i a "a T A 1 7 a. 3

1 A K A A 1 ODiVV

1 A O O O 1 . 4 C. C. V 3 2 O D • DD

1 .41 OO OA AU 5 5 0 65.79

i ~a ft c 1 . 3v DJ 1 ft A 0 2 67.0 2

1. 38 78 30 4 1 3 67 • 43

1 . 34 43 t 1 1 L AD 2 2 t>y . y 2

1.3293 1

-7f 2 1 70 .83

1 .31 DO 1

*7 3 0 71.62

1 . 2672 QO Au 0 4 74.87

1 . 25 1

3

2 5 2

-j "7 C OO

1 • 24 46 A 5

1 Trf^ A "7 1 fO»*F

1 . 2378 1 A C 5 2 76 .97

1.2196 1 D AO 4 2 78.34

1.21 62 1 d p. 2 0 78.60

1 . 20 82 1 7 4 1 79 . 22

1.18 29 D D 6 0 81.34

1 . 1772 5

•a-3 1 4 81 • 74

1.1 684 6

"7

f 3 2 o2 . 4V

1 . 16 56 4 f 5 0 82.73

1.1489 4 5 4 3 84.21

1 . 1435 14 8 3 1 84.70

1.1313 3 4 0 4 85.83

1. 12 37 7 8 0 2 86.55

1.1197 8 6 3 3 86.94

44
Niobium Silicide, s-Nt>

5 Si3

- (continued)

a (A) I 20(°)

1 . 1 1 69 5 3 3 4 87. 21

1 . 1076 2 9 1 0 88. 13

1 • 1 0 33 1 4 4 2 4 88.56

1 .0714 1 6 6 2 91 .94

1 .0681 1 7 2 3 92.31

1 .0636 1 7 6 1 92.81

1 .0405 2 8 5 1 95.52

4 M1 ft

1 » 3 1 0 1 4 4 4 96. 69

1 .0256 7 8 4 2 97.37

1 .0224 2 6 5 3 97.78

1.01 50 8 9 1 2 98.74

1 .0130 3 7 7 0 99.00

1 .0099 2 6 0 4 99.41

1.0028 2 8 6 0 100.37

.99 82 3 9 4 1 101.01
Potassium Borate Hydroxide Hydrate, K

2 B 4

0

5 (0H)

4

« 2H

2 0

Sample

The sample was made by slow evaporation from

aqueous solution at room temperature.

Color

Colorless

Structure

Orthorhombic , P2 1 2 1 2 1 (19), Z = 4. The structure

was studied by Marezio et al. [1963].

Lattice constants of this sample:

a = 11.785(3) A

b = 12.917 (3) c = 6.865(1)

a/b = 0.9124

c/b = 0.5315

Volume o 1045.0 A

3

Density

(calculated) 1.942 g/cm 3

Reference intensity

I/I , = 0.20(1) corundum

Additional patterns

1. PDF card 19-950 [Toledano, 1966]

References

Marezio, M. , Plettinger, H. A., and Zachariasen,

W. H. (1963) . Acta Crystallogr. 16_, 975.

Toledano, P. (1966). Bull. Soc. Chim. France 1966 , 2302.

CuKaj X = 1.540598

0A; temp. 25±1 °C

Internal standard Si, a = 5 .43088

oA

d(A) I hkil 20(°)

6 . 46 ie 0 2 0 13.70

6.05 5 5 0 1 1 14.62

5. 94 9C 1 0 1 14.91

5.3e 8 95 1 1 1 16.44

4.471 40 2 0 1 19.84

4. 367 16 1 2 1 20.32

4.223 20 2 1 1 21.02

4. 042 6 1 3 0 21 .97

3 .759 35 3 1 0 23.65

3. 673 35 2 2 1 24.21

3.64 8 45 C 3 1 24 .38

3.480M 25 1 3 1 25.58

3. 480M 2 . 3 0 25.58

3.428 20 0 0 2 25.97

3.409 75 0 1 26. 12

3.317 6 5 0 1 2 26.86

3.227 45 0 4 0 27.62

3. 194 10 0 1 1 2 27.91

3.112 50 1 4 0 28.66

3.102 5C 2 3 1 28.76

46

0 d(A) I hk£ 20(°)

3.030 45 0 2 2 29 .46

3.019 45 -a 2 1 29 ,57

2 . 964 4 0 2 0 2 30 . 13

2.945 60 4 0 0 30 .33

2.922 45 0 4 1 30 • 57

2. 891 50 2 1 2 30 .91

2.87 2 35 4 1 0 3 1 . 12

2 . 833M 4 0 1 4 1 31 .55

2. 833M 2 4 0 31 ,55

2.70 6 50 4 0 1 33 .08

2.698 40 2 2 2 33 . 18

2.683M 70 0 3 2 33 .37

2.633M 4 2 0 33 .37

2.650 20 4 1 1 33 • 80

2 .61 7M 45 2 4 1 34 .23

2. 61 7M 1 3 2 34 . 23

2. 585 7 3 0 2 34 .68

2 • 52 4 1 1 1 0 35 ,54

2. 495M 55 4 2 1 35 .96

2.495M 3 4 0

-a c .96

2.431 1 5 4 3 0 36 .95

2. 39 9 6

a 2 2 37 .46

2 • 368M 1 8 1 s 1 37 .97

2.368M 2 5 0 37 .97

2.344 12 3 4 1 38 .37

2. 305 50 1 4 2 39 .04

2.292 25 4 3 1 39 .27

2 . 25 3 1 3 0 1 3 39 .98

2. 248 12 1 0 3 40 .08

2.236M 10 2

c 1 40 .31

2. 236M 4 0 2 40 .31

2. 202 4C 4 1 2 40 .95

2 • 196 3 5

c 1 1 41 . 06

2. 157M 30 3 5 0 41 .84

2. 157M 0 2 3 41 .84

2. 13 2 20 2 0 3 42 .36

2.115 30 4 2 2 42 .72

2.105 35 2 1 3 42 .94

2. 075 40 4 4 1 43 .59

2.068 30 5 3 0 43 .74

2. 055 12 0 6 1 44 . 03

2. 033 12 1 5 2 44 .52

2.022+ 35 1 6 i 44 .78

2. 022+ 2 6 0 44..78

1 .991 40 1 3 3 45 .52

1 .985 3 5 4 2 45,.66

1 .978 20 3 0 3 45 . 84

1 • 948 17 2

c 2 46 , 58

1 . 942+ 17 4 5 0 46, 73

1 .942+ 6 1 0 46, 73

1 .922 1 1 c 1 2 47 , 26

1 .891 1 4 -a 2 3 48, 08

1 • 887M 1 4 6 0 1 48, 18

1.887M a 6 0 48. 18

1 .869M 13 4 5 1 4e , 68

1 . 869M 6 1 1 48. 68

1 .83 92 7 4 4 2 49. 52
Potassium Chromium Oxide (Lopezite), K

2 C r2 07

Sample

The sample was obtained from the B. R. Elk & Co., Garfield, N.J. and was recrystallized from

aqueous solution.

Color

Orange red

Structure

Triclinic, Z = 4 [Gossner and Mussgnug, 1930],

[Klement and Schwab, I960].

Lattice constants of this sample

ab

ca

7.468(2) A

13.419(5)

7.391(3)

98.13(3) 0 90.86(3)

96.23(3)

a/b = .5565

c/b = .5508

Volume „ 728.5 A

3

Density

(calculated) 2.682 g/cm 3

Polymorphism

K2Cr2C>7 transforms to a monoclinic form at

about 250 °C. There is also a metastable monoclinic form at room temperature [Klement and

Schwab, 1960]

.

Additional patterns

1. PDF card 12-300 [Inst.

Wales]

of Phys. Cardiff,

References

Gossner, B. , and Mussgnug, F. (1930). Z. Kristallogr. Kristallgeometrie Kristallphys.

Kristallchem. T2_, 476.

Klement, U. , and Schwab, G. M. (1960). Z. Kristallogr. Kristallgeometrie Kristallphys.

Kristallchem. 114, 170.

o CuKaj A = 1.540598 A ; temp

.

25±1 °C

Internal standard Si, a = 5 43088

OA

d(A) I hkSL 29(°)

6.79 10 110 13.02

6.59 12 020 13.42

6.04 10 011 14.65

5.30 8 021,101 16.70

5.13 14 101 17.27

5.09 14 111 17.40

4. 949 17 111 17.91

4.873 30 111 18.19

4.682 6 120 18.94

4.516 20 111 19.64

O d(A) I hki. 29(°)

4.454 15

_121 19 .92

4.182 6 121 21.23

3.711 30 200 23.96

3.657 55 012 ,002 24. 32

3. 553 5 031 25.04

3.473 85 210 25.63

3.428 20 131 25.97

3.401 20 220,012 26.18

3. 347 40 201 , 131 26.61

3. 300 100 040,211 27.00

3. 242 16 102 27.49

3.222 16 211 27.66

3.183 7 041 28.01

3. 141 6 221 ,122 28 . 39

3.087 12 220 28 . 90

3.065 30 122 29 . 11

3.024 40 112,022 29.52

3.009 35 230 29.67

2.946 9 221 30 . 31

2 .874 35 122 31 . 09

2. 856 25 041 , 231 31 . 29

2.757 8 132,221 32 .45

2.711 6 231 33.01

2.692 7 230 33. 25

2.640 16 050 33.93

2.609 13 212 , 212 34 . 35

2.575 13 141 34.81

2.547 16 222,142 35.21

2.540 18 151 , 241 35.31

2.475 10 222 , 300 36 . 26

2. 438 11 212 ,003 36 . 84

2.404 10 320,150 37.38

2.385 15 151,310 37.68

2. 338 9 013,103 38.47

2. 301 11 321 39 . 12

2.293 12

_ 232 ,123 39.25

2.273 8 033,250 39.62

2.252 10 142,152 40.00

2. 193 12 151,133 41.12

2.151 8 241 , 152 41.96

2.132 10 14 2 42 . 37

2.089 12 242 43. 27

2. 061 18 213,330 43.90

2.055 20 143 44.02

2 . 047 i fin 7 44 .21

1.990 7 152,322 45.55

1.905 8 162,133 47.69

47
Potassium Iodate, KI0

3

Sample CuKct!

o \ = 1.540598 A; temp. 25+1 °C

The sample was reagent material from Fisher

Scientific Co., Bloomfield, N.J. Internal standard Ag, a = 4 .08651 A

Color

Colorless

d(A) I iikZ 20(°)

Structure

Triclinic, Pl(l), Z = 4, pseudo-monoclinic and a distorted perovskite-type. The structure was refined by Hamid [1973] . Much work has been done

on the symmetry problems of KI0 3 and a summary

6.27M

6.27M

4.46 7+

4.467+

3.676+

1

45

1

0

-1

1 -1

1

-1

0 -1

1

1

1

11

10

14

14

19

19

C »

.11

.11

.86

.86

. 1 Q was given by Crane [1972]

.

3 .676+ Q I I 24 . 19

Lattice constants of this sample:

a = 7.708(1) A

b = 7.722(2)

c = 7.689(2)

3.645+

3.645+

3.1 70

3. 142

1

10 0

80

-1

-2

00

2

10

-2

0

0

2

2

24

24

28

28

.40

.40

. 13

.38

a = 109.25(2)°

6 = 108.96(2)

Y = 109.37(2)

2. 831+

2.831+

2. 812+

1

1

-1

-1

-2

— 1 -2

1

12

31

31

•a 1 J X

.58

.£8

.80

a/b = 0.9982

c/b = 0.9975

2.812+

2. 604 4 — z

I

1

1

2

1 3134

.80

.41

The NBS data could be indexed only with this

triclinic cell, refined from the one derived by

Hamid [1973]

.

2.572M

2 • 572M

2.406+

2.406+

6

1

I _ -a 2

1

-3

I

12

110

0

34

34.

37

37.

.86

.86

.35

.35

Volume 0 2 . 38 4+ 1 -1 0 3 37 .71

355.9 A

3 2.384+ — 2 3 0 37 .71

Density

(calculated) 3.994 g/cm 3

2 . 37 7+

2 . 37 7+

2.237

j

35

o

' _ *a2

— 22

-2

3

12

37

27

40

.82

> 82

.29

Polymorphism 2.232 30 2 2 4C,. 37

Between -200 °C and +250 °C there are at least 5 phase changes. The room temperature triclinic

symmetry becomes monoclinic at 72.5 °C and rhombohedral at 212 °C [Hamid, 1973; Salje, 1973].

2.005+

2.005+

1.994

1 .991

15

1 1 12

-1

-1

-a

1

-3

-a -3

1

I

13

45.

45

45.

45.

.18

. 18

.46

.52

Additional pattern

1 .989 13 - .3 3 1 45.. £7

1. PDF card 1-776 [Hanawalt et al., 1938].

1 . 897M 1L -1 -1 4 47,.92

References

Crane, G.R. (1972). J. Appl. Crystallogr. 5, 360.

Hamid, S.A. (1973). Z. Kristallogr. Kristallgeometrie Kristallphys . Kristallchem. 137, 412.

1 . 897M

1 .892

1 . 839M

1 . 839M

1L

16

— 4 -1

2

2

-2

2

o

140

2

47

A ft . 49

4 9

.92

. (IS

. 52

—

Hanawalt, J. D., Rinn, H. W. , and Frevel, L. K.

\ ± J _> O / • dil^ • ^ 1 lclll nl Id -L. £jU. J.\J f J 1 a Salje, E. (1973). Z. Kristallogr. Kristallgeometrie Kristallphys. Kristallchem. 137, 1.

1 . 822+

1 . 82 2 +

1 .819+

1 . 81 9+

3 0

35

_ 4 —2

20

24

-4

-2

0

0

24

SC.

50

£ 0

.

50 .

02

.02

1 ?

i 1

2

1.815 1 8

' — 2 0 4 £0 < 23

1 . 76 5 + 1L 1 3 0 £1 ..75

1 . 765+ 3 o 1 51 < 75

1 .75 5+ 1L -4 0 1 £2. C8

1 .755+ —2 3 2 £2. 08

1 .743M 1L -4 3 1 £2. 45

1 . 743M 0 -3 4 £2. 45

1 .6309+ 1L 4 -3 I £6..37

1 .6309+ -4 -1 2 56. 37

1 .6219M 1L _3 1 4 £6. 71

1.621 9M -4 2 3 56. 71

48
Potassium Iodate, KI0

3

- (continued)

o a (a) I hki, 20(°)

fl C Q 7 A u 1 • DCS r «rM 1 £. 0 0 58.06

1 .5874M 4 0 0 56.06

1.5738 1 0 -4 4 0 5e.61

1 .5701 0 -4 4 £8.76

1 .5222M 1L -4 1 4 60.80

— 2 -

1

60 .80

1 .5017+ 2 1 3 1 61.72

1 .5017+ 3 1 1 61 .72

1 .4893 c _ c 1 1 62.29

1 . 4848M 6 -

1

-1 5 62.50

1 .4848M 3 — 5 1 62.50

1 .4802M c c 1 3 62.72

1 . 4802M -I -3 5 62.72

1.4185 9 4 -2 2 65.78

1 .4153M 1 1 -4 -2 2 65.95

1.41 53M — 2 - 4 2 6 5.95

1 .4070M 7 -2 -4 4 66.39

1 .4070M -4 4 2 66.39

1 .3552 2

' -3 -3 1 69 .28

1 .34 40

M

3 1 -3 c 69.94

3 3 69 .94

1 .3019 1L 2 2 2 72.55

1 . 28 7

1

2 2 -6 2 73. 52

1 .2846 3 -6 2 2 73.69

1.2441M 3 _c~ -1 1 76.51

1 • 24 4 1

M

— 1 1 76. £1

1 .2321 2 -1 -5 c 77.39

1 .2029M 7 2 4 0 79.64

1.2029M 4 2 0 79.64

1 . 19 35 e

" -6 0 2 60. 39

1 . 19 10 + 8 -6 4 0 6 0. 60

1 . 1910+ -4 6 0 80.60

1 . 1884M 7 -e 4 2 EG. 61

1 . 1884M 0 -4 6 80.81

1 . 1851M 4 -4 0 6 €1.08

1.1851M -2 -4 6 81.08

49
Potassium Lead Phosphate, K

2 Pb(P0

3

) 4

Sample

The sample was ^prepared by heating a 1:1:4 molar

mixture of PbC0 3 , K2 C0 3 and (NH lt ) 2 HP0lt at 350°C,

followed by regrinding, melting at about 500 °C. The ground glass was then heated at 325 °C for a weekend.

Color

Colorless

Structure

Orthorhombic , Pcab (61), Z = 8. This agrees with

Mahama et al. [1977] but is a different form of

the space group than reported by Brunel-Laiigt

[1977]

.

Lattice constants of this sample:

a = 15.416(4) A

b = 15.465(5)

c = 9.225(3)

a/b = 0.9968

c/b = 0.5965

Volume 0 2199.1 A

3

Density

(calculated) 3.632 g/cm 3

Polymorphism

There is a second phase which is tetragonal re- ferred to as K2 PbPit Oi 2 , stable below 537° [Mahama

et al. , 1977]

.

Additional pattern

1. Mahama et al. [1977]

References

Brunel-Laiigt, M. and Guitel, J.-C. (1977) . Acta

Crystallogr. B33 , 937.

Mahama

,

I., Brunel-Laiigt, M. / and AverbuchPouchot , M. -T. (1977)

.

C. R. Acad . Sci. Ser.

C 284, 681.

CuKa 1 * = 1.540598 A; temp . 25±1 3 C

Internal standard Ag, a = 4.08651

OA

d(A) I 20(°)

7.70 1 0 2 0 0 1 1 .49

7 . 03 c c 1 1 1 12.58

6.89 45 1 2 0 12.83

5.91 3C 2 0 1 14.98

5 .53M 50 1 2 1 16. 02

5.53M 2 1 1 16.02

4. 609 6 C 0 2 19.24

4 .41 6 20 C 1 2 20.09

4.308 2

= a 1 1 20.60

4 .277 45 3 2 C 20.75

O d(A) I hkX. 20(°)

4. 24 7 19 1 1 2 20.90

3 . 96 2M 9 0 2 2 22.42

3.96 2M 2 0 2 22.42

3.877 55 -a 2 1 22.92

3. 850 80 4 0 0 23.08

3.748 4 1 4 0 23.72

3 . 55 2 25 4 0 1 25.05

3. 520 25 2 2 2 25.28

3. 456 35 2 4 0 25.76

3 .437 100 0 3 2 25.90

3.388 9 3 3 1 26.28

3.34 8 30 3 1 2 26. 60

3.235M 60 2 4 1 27.55

3. 235M 4 2 1 27.55

3. 139M 7 2 3 2 26.41

3. 139M - 2 2 28.41

3 . 08 8 4 3 4 0 28 .89

2.963M 25 0 4 2 30.14

2. 963M 1 1 3 30. 14

2.928M 60 3 4 1 30.51

2.928M 4 3 1 30.51

2 • 906 30 4 1 2 30.74

2.87 5 35 5 1 1 31 .08

2. e59 30 3 3 2 31 .26

2 .81 0M 45 1 2 3 31.82

2. 81 0M 2 1 3 31 .82

2 . 766 9 2 4 2 32.34

2.731 25 4 4 0 32.77

2 .680 e 2 2 3 33.41

2. 618 5 4 4 1 34.22

2.602M 7 1 3 3 34.44

2. 60 2M 3 1 3 34 .44

2.567+ 50 0 2 34.92

2. 567+ 3 4 2 34.92

2 .543M 8

c 3 1 35.26

2. 543M 1 6 0 35.26

3 0 2 3 3 35 .90

2.499M — 2 3 35.90

2.475 e 6 0 1 36.26

2.445M 2 6 0 36.73

2.445M 6 1 1 36.73

2. 403 4 4 0 3 37.39

2.363 12 2 6 1 38.05

2.306M 16 0 0 4 39.03

2 .306M 3 6 0 39.03

2 .299M 25 3 2 39. 16

2. 29 9M 2 4 3 39 .16

2.258 4 1 1 4 39.90

2. 231 1 0 6 3 1 40.40

2.222 12 6 1 2 40.56

2. 189M 12 1 2 4 41.21

2. 189M 2 1 4 41.21

2. 182 1 C 3 4 3 41 .35

2. 158M 13 2 6 2 41 .82

2. 158M 1 5 3 41.82
Potassium Lead Phosphate, K

2 Pb(P0

3

) 4

- (continued)

o a (A) I 29 (°)

2. 142 1 3 4 6 0 42., 15

2*12 5M 1 2

c 5 j 42..51

2. 125M 2 2 4 42..51

2.120 12 7 2 0 42 .62

2. 096 12 5 2 3 43.> 13

2.088M 13 4 6 1 43 .30

£ • UO Oil 1 3 4 43.,30

2. 070 12 2 7 1 43 .70

2.06 4 1 1 7 2 1 43 .83

2. 059 13 « 3 2 A "3

.

tji» 94

2. 042 6 4 4 3 44 .33

2 3 4 44,.58

2.031M 3 2 4 44 .58

1.993 e 0 7 2 45.,47

1 .981 + 19 3 7 1 45 <. 76

1.981+ 0 4 4 45..76

1 .97 4 X — c 5 2 45 .94

1.934+ 9 5 6 1 46.,95

1 .934 + 0 8 0 46 .95

1.915M 12 7 4 0 47 <,45

1 .91 5M 2 6 3 47.,45

X . oo c 4 8 0 1 48.,22

1.87 6M 9 4 7 1 48.,49

1 .87 6M 2 e 0 48..49

1 .873M 1 0

-7 *r 1 *f O 4I DO

1 . 873M 8 l 1 48. 58

1 .Oft OJ. 0 4 49.,26

1 .848+ 3 4 4 49.,26

1. 843 8 3 6 3 49.,41

1 .820M 3 6 6 0 50 .09

1 .820M 1 1 5 50

.

,09

1 • 796M e 5 2 4 50.,81

1 .796M 2 0 5 50

.

, 8

1

1 .782+ 1 2 1 2 5 51

.

,21

1 .782+ 2 1 51 ,,21

1.771M 2

= 8 3 1 51

,

,55

1 .77 1M 1 8 2 51 , 55

1 .748M 12 2 7 3 52.,28

1.748M 2 2 5 52, 28

51
Potassium Lead Selenate, K

2 Pb(Se0

4

) 2

Sample CuKC4 A = 1.

O 540598 A; temp. 25±1 °C

The sample was prepared by adding H2SeOit to a O solution of K2CO3 and PbCC>3, thus co-precipita- Internal standard Ag, a = 4. 08651 A

ting I^SeO^ and PbSeO^. The solution was dried 0 and the solids were heated for 17 hrs. at 600°C. d(A) I hkl 20 (°)

Color 7.04 35 003 12.56

Vivid pale yellow 4.82 5 101 18.40

4.480 45 012 19.80

Structure 3.613 3 104 24.62

Hexagonal, R3m (166), Z = 3, isostructural with 3. 212 100 015 27.75

Ba3(POi+ )3 and many double sulfates, chromates,

and selenates [Schwarz, 1966] . The structure 2.854 75 110 31.32

of (NHij) 2Pb (SO4) 2 was studied by Miller [1954]. 2.645 25 113 33.86

2.579 13 107 34.76

Lattice constants, of this sample: 2.456 1 021 36.55

a = 5.7059(7) A 2.408 <1 202 37.32

c = 21.134(3)

2.351 4 009 38.26

c/a = 3.7039 2. 332 3 018 38. 58

2.239 6 024 40.25

Volume 2.218 7 116 40.65

595.90 A

3 2.133 30 205 42.35

Density 1.944 30 1*0*10 46.70

(calculated) 4.776 g/cm^ 1.913 2 027 47. 50

1.861 1 211 48.91

Additional patterns 1.840 122 49.51

1. PDF card 19-972 (Schwarz, 1966]. 1.813 2 119 50.29

References 1.805 3 208 50.53

Miller, C. K. , (1954). Acta Chem. Scand. 8, 81. 1.762 2 0*0*12,214 51.85

Schwarz, H. , (1966). Z. Anorg. Allg. Chem. 344, 1.709 20 125 53.58

214. 1.6470 10 300 55.77

1.6058 10 Q'2-10 57.33

1.5886 3 217 58.01

1.5441 <1 1*0*13 59.85

1. 5250 1 128 60.68

1.4984 2 1*1* 12 61.87

1.4922 <1 306 62.16

1.4436 1 0*1*14 64. 50

1 . 4264 6 220 65. 37

1.4090 2 0*0*15 66. 28

1.3997 13 2 *1* 10 66.78

1.3586 2 312, 0*2*13 69.08

1. 3484 <1 309 69.68

1. 3391 <1 1*2*11 70. 23

1. 3035 6 315 72.45

1.2629 9 1*1*15 75.17

1.2476 <1 137 76.26

1.2260 <1 2*1*13 77.85

1.2165 <1 318 78.57

1.2025 2 404 79.67

1.1855 1 045 81.05

1.1742 3 0*0*18 81.99

1.1495 4 1*3-10 84.15

52
Potassium Molybdenum Oxide, K

2 Mo04

Sample

The sample was prepared from stoichiometric

amounts of KOH and M0O3 ground together and

heated for 15 minutes at 450 °C. The material was

heated at 900 °C for a few minutes then allowed

to cool.

Color

Yellowish white

Structure

Monoclinic, I2/m (12), Z = 4, isostructural with

K^WO^. The structure was determined concurrently

by Gatehouse and Leverett [1969] and by Koster,

Kools and Rieck [1969].

Lattice constants of this sample:

a = 11.3406(9) A

b = 6.0814(5)

c = 7.5393(7)

6 = 101.07(1)°

a/b = 1.8648

c/b = 1.2397

Volume 0 510.28 A

3

Density

(calculated) 3.100 g/cm 3

Reference intensity

I/I corundum 2.5(1)

Polymorphism

Van den Akker et al. [1969] report

polymorphic phases of K^MoOit with

points above 305° and above 440°.

two other

transition

Additional patterns

1. PDF card 24-880 [Kools et al., 1970]

2. Gatehouse and Leverett [1969]

References

Gatehouse, B. M. and Leverett, P. (1969) . J. Chem. Soc. A, 849.

Kools, F. X. N. M. , Koster, A.S., and Rieck, G.D.

(1970). Acta Crystallogr. B26 , 1974.

Koster, A.S., Kools, F. X. N. M. , and Rieck, G.D.

(1969). Acta Crystallogr. B25 , 1704.

Van den Akker, A. W. M. , Koster, A. S., and

Rieck, G. D. (1970). J. Appl. Cryst. 3, 389.

CuKct! X = 1. 540598 A; temp. 25±1 °C

Internal standard Ag, a = 4

0 08651 A

d(A) I hkJ.

6.789 5 -1 0 1 13. 03

5. 676 19 1 0 1 15.60

5.566 1 2 2 0 0 15.91

5.336 14 1 1 0 16 .60

4.699 40 0 1 1 ie.87

3. 82 8 30 -2 1 1 23 .22

3.700 1 8 0 0 2 24. 03

3. 609 14 -3 0 1 24.65

3. 396 70 -2 0 2 26.22

3.169 100 3 1 0 28. 14

3.087 6 3 0 1 28.90

3. 042 £5 0 2 0 29.34

2.918 65 1 1 2 30.61

2. 84 0 6 2 0 2 31 .48

2.780 9 4 0 0 32. 17

2. 776 6 - 1 2 1 32 .22

2.680 4 1 2 1 23.41

2.669 3 2 2 0 33.55

2.627 3 -3 1 2 34. 10

2. 534 1 -4 1 1 35.40

2. 464 2 -4 0 2 36 .44

2.349 3 0 2 2 38.28

2.325 2 -3 2 1 38 .70

2.316 2 1 0 3 38.85

2.286 13 0 1 3 39 .38

2. 2663 50 — 2 2 2 39 .74

2.2314 4 3 1 2 40.39

2 . 09 1

1

2

c 1 0 43.23

2. 0431 1 2 4 0 2 44 .30

2.0274 4 5 0 1 44.66

1 .9932 2 2 1 3 45 .47

1 .9796 25 -5 1 2 45. 80

1 . 9546 3 0 3 1 46.42

1 .9365 3 -1 2 3 46.88

1 .91 34 2 -4 2 2 47.48

1 . 8931 6 3 0 3 48 .02

1 .8744 4 — 2 3 1 48.53

1 . 8547 1 2 6 0 0 49.08

1 .8427 4 1 2 3 49.42

1 . 81 56 3 2 3 I 50.21

1.8112 4 _ c 2 I 50.34

1 . 7995 1 4 -1 1 4 50.69

1 .7789 14 •3 3 0 51 .32

1 . 7309 1 1 1 3 2 52 .85

1 . 69 6

1

1 2 4 2 2 54. 02

1 . 6869 3 5 2 1 54 .34

1 . 66 2

1

4 2 0 4 55.22

1 .6574 4 6 1 1 £5.39

1 .6 296 1 4 1 3 56.42

1 .6071 3 3 2 3 57.28

53
Potassium Molybdenum Oxide, K

2Mo0

4

- (continued)

a (a) I hkil 20(°)

1 .5901 4 -2 2 4 57.95

1 .58 34 7 6 2 0 58.22

1.5723 4 -5 2 3 58 .67

1 .5662 3 0 3 58.92

1 .5502 2 -6 2 2 59.59

1 .5481 2 3 3 2 59.68

1.54 34 3 6 0 2 59.88

1 . 5286 2 = c 1 4 6C.52

1 . 52 02 7 0 4 0 60.89

1 . 48 27 6 -4 2 4 62.60

1.4711 2 -7 0 3 63.15

1 .4678 2 1 4 1 63.31

1 .4591 10 -2 1 5 63.73

1 . 45 6 3 i i *- c 3 2 62.87

1 .3878 5 -2 4 2 67.43

1 . 3804 6 -8 1 1 67.84

54
Potassium Sodium Tartrate Hydrate, J C H KNaO -4H 0

4 4 6 2

Sample

The sample was purified by slowly evaporating a water solution of the salt at room temperature.

This material is known as Rochelle salt. The

sample was reagent material from J. T. Baker

Chemical Company, Phillipsburg, N.J.

Color

Colorless

Structure

Orthorhombic, P2 1 2 1 2 (18), Z = 4. The structure

of Rochelle salt was studied by Beevers and

Hughes, [1941].

Lattice constants of this sample:

a = 11.899(3) &

b = 14.279(3)

c = 6.229(2)

a/b = 0.8333

c/b = 0.4362

Volume 0 1058.3 A

3

Density

(calculated) 1.771 g/cm 3

Additional pattern

1. PDF card 11-851 [Amendola, A., Polytechnic

Inst, of Brooklyn, 1959]

Reference

Beevers, C. A. and Hughes, D. J. (1941) . Proc.

Roy. Soc. Ser. A, 177 , 251.

CuKcq A = 1.540598 A; temp. 25±1 °C

Internal standard Si, a = 5 .43088 A

0 d(A) I hki 20(°)

7.14 5 C 2 0 12. 39

6 • 22 1 3 0 0 1 14.23

6*11 1 £ 1 2 0 14.48

5. 95 25 O£. 0 0

1 A OO

5.70 7

r\U 1 1

C AO y 5 1 0 lCt 1 £ 1 C15

lo A

1 1 1 17*18

4 • 69 4 Oc 0 2 1 ie.89

4.567 25 0

c. 2 0 IO AO

4.371 17 1 2 1

4 • JO C 4 0 0 1 4 • 120 9 2 1 1 21 .55

3 • 82 8 9 1 0 23*22

3.784 30 V 3 1 CJi 4V

3.687 40 c. 2 1 24.12

3 . 573 7 0 4 0 24 .90

3 . 469 7 3 2 0 25.66

3.419 1 4 0 26. 04

3.343 9

-aO 0 1 OA £i A 3.258 17 "~ 1 1 O ^ T? £ 2 7 « JS

O « A V J <£ (J 3 1 O T OO

Ji no 0 0 2 26*61

0 * 1 0 si r 0 4 1 2C.76

3.060 12 <£ 4 0

3.030 c e *a 2 1

0 qo a 1 O 1 4 1 00 ^ o t#y r 0 1 2 4 0 0 30.00

2 .949 1 8 1 1 2 3C*28

2.912 35 / 1 0 O U * OO

2.855 10 nu 2 2

2 . 77 6M 4 0 1 2 2 32*22

2 . 776M 1 2 2 32*22

2 . 737 10 0 3 1 32*69

2. 709 30 £ 1 2 J J .04

2.683 40 «* 0 1 - 3 . 37

1 4 3 4 0 33.77

2. 639 1

2

4 1 1 33.94

2 . 606 1 4 0 3 2 34. 38

2.575 16 5 0 O 4 • 0 1 2.54 5 60 1 3 2

"2 c OA

2.535 30 11 5 1 2.512 7 4 2 1 35*71

2 .448 1 e

•a 0 2 36*68

2. 443 1

4

0 4 1 00 .76

2.413 20 •q 1 2

-J -7 OA

2.386 10 2 2 37 . 67

2.347M 16 0 4 2 38.32

2.347M 1 0 38.32

2.339 20 4 3 1 38.46

2. 316M 16 3 5 0 3e.C6

55
Potassium Sodium Tartrate Hydrate, C H KNaO • 4H 0 - (contin

4 4 6 2

d (A) I hk5, 2 (°)

2.316M 2 2 38.86

2.302 35 1 4 2 39.10

2.28 7 35 4 4 0 35.37

2.258 8 5 2 0 39.90

2.222M 19 0 6 1 40. 57

2. 222V c 0 1 40.57

2. 196 9 5 1 1 41.07

2. 184M 17 1 6 1 41.31

2. 184M 2 4 2 41.31

2. 171 6 3 5 1 41 .57

2. 126 2 4 1 2 4 2. 48

2.081 15 2 6 1 43.44

2.058M 7 4 5 C 43.56

2. 058M 4 2 2 43.96

2.040 6 3 6 C 44.38

2.026 IE 1 1 3 44.70

2.014 7 5 3 1 44.97

1 .994 1 1 0 2 3 45. 46

1 . 965 6 4 5 1 46 .40

1 .940 a 3 e 1 46. 78

1 . 938 7 0 7 1 46. 84

1.915 4 1 7 1 47.45

1 .889M 1 0 6 0 1 48. 14

1 . 889M 5 4 1 48.14

1 .875M 17 c 1 2 4e. £2

1 .875M 6 1 1 48.52

1 .858M 8 3 c 2 45.00

1 . 858M 4 6 0 49.00

1 .843M 5 2 7 1 49.42

1 . 843M 4 4 2 49.42

1 . 829M 18 5 5 0 49 .82

1 .829M c 2 2 49. 82

1 . 825M 20 6 2 1 49.92

1 .825M 1 3 49.92

1.812 7 2 3 3 50.32

1 .785 7 0 e C 51 .12

1 • 78 1

M

8 Z

C 1 OA

1.781M 4 6 1 51 .24

1 .757M 4 c 3 2 52.00

1 . 75 7M 6 3 1 52.00

56
Potassium Strontium Chromium Oxide, K

2 Sr(Cr04

) 2

Sample CuKax A = 1.

o 540598 A; temp. 25±1 °C

The sample was prepared by heating a 1:1 molar O mixture of SrCrOij and K^CrOi,. at 450 °C for 15

hrs., and at 700 °C for 2 hrs. The product was

Internal standard Ag, a = 4. 08651 A

then reground and reheated to 750 °C for 15 d(A) I hkJi, 20 (°)

hrs

.

7.02 6 003 12.60

Color 4.458 13 012 19.90

Vivid green yellow 3.591 1 104 24.77

3.508 2 006 25.37

Structure 3.198 100 015 27.88

Hexagonal, R3m (166), Z = 3, isostructural with

Sr3(POit)2 and many double chromates, sulfates 2.840 90 110 31.48

and selenates [Schwarz, 1966] . The structure 2.632 11 113 34.03

of (NHlj) 2Pb (SOlj) 2 was determined by Miller 2.564 5 107 34.96

[1954]

.

2.396 5 202 37.51

2. 338 5 009 38.47

Lattice constants, of this sample:

a = 5.6782(3) A 2.227 6 024 40.47

c = 21.027(2) 2.207 6 116 40.86

2.122 35 205 42.56

c/a = 3.7031 1.933 25 1-0-10 46.97

1.830 122 49.78

Volume 0 587.13 A

3 1.804 2 119 50.54

1.796 2 208 50.78

Density 1.753 2 214,0-0-12 52.13

(calculated) 3.375 g/cm3 1.7002 20 125 53.88

1.6392 10 300 56.06

Reference Intensity

VI = 2.97 (16) corundum

1.5977

1.5802

71

0-2-10

217

57.65

58.35

Additional Patterns 1.5088 1 2-0-11 61.40

1. PDF card 19-994 [Schwarz, 1966]. 1.4911 1 1 "1 '12 62 . 21

1.4848 1 306 62.50

References

Miller, C. K. (1954). Acta Chem. Scand. 8, 6. 1.4197 11 220 65.72

bcnwarz, H. (lyob) . A. Anorg. Allg. Cnem. 34b, 1 • 4U1

/

2 0-0-15 66.67

230. 1.3925 13 2-1-10 67.17

1.3524 2 312 69. 44

1.3156 1 226 71.68

1.2973 6 315 72.85

1 . 2568 9 1-1-15 75.60

1.2416 1 137 76.69

1.2133 1 229 78.82

1.1969 1 404,3-0-12 80.12

1.1800 2 045 81.51

1 . 1443 5 I-3'IO 84.62

1.1050 <1 2-0-17 88.39

1.1028 1 324,2-2-12 88. 61

1.0896 5 235 89.97

1.0733 3 410, 2-1-16 91.73

1 . 0654 5 3-0-15 92.61

1.0611 2 4-0-10 93.09

1.0340 1 0-4-11 96.31

1.0280 2 0-1-20 97.06

0.9974 3 2-2-15 101.12

.9941 3 3-2-10 101.59

.9666 1 054,2-0-20 105.68

.9576 1 505 107.10

. 9463 1 330,1-3-16 108.98

.9381 1 1-0-22,333 110.40

.9150 3 4-1-12, 1-2-20+ 114.67

57
Potassium Strontium Selenate, K

2 Sr(Se04

) 2

Sample CuKa 1 A = 1.540598

0A ; temp

.

25±1 °C

The sample was prepared by treating a slurry of O K2CO3 and SrC03 in water with a 40% solution of Internal standard Si, a = 5 43088 A

H2SeOi4, drying, grinding and heating to about 0 500 °C for 1/2 hour. It was then further d(A) I hkJl 20 (°) heated at about 500 °C for 50 hours.

7. 036 16 003 12. 57

Color 4. 795 6 101 18. 49

Colorless 4. 465 19 012 19. 87

3. 599 5 104 24. 72

Struc ture 3. 516 3 006 25. 31

Hexagonal, R3m (166), Z = 3, isostructural with

Sr3(POit )2 and many other double sulfates and 3. 203 1C0 015 27. 83

selenates [Schwarz, 1966]. The structure of 2. 842 80 110 31. 45

(NH4) 2Pb (SO^) 2 was studied by Miller [1954]. 2. 636 12 113 33. 97

2. 572 5 107 34. 85

Lattice constant^ of this sample: 2. 398 1 202 37. 48

a = 5.6846(6) A

c = 21.105(3) 2. 345 1 009 38. 36

2. 231 2 024 40. 39

c/a = 3.7127 2. 211 1 116 40. 77

2. 126 30 205 42. 48

Volume 1. 939 20 1-0-10 46. 82

590.64 A

3

1

.

907 1 027 47

.

66

Density 1. 83 2 2 122 49. 73

(calculated) 3.810 g/cm3 1. 800 2 208 50. 68

1. 759 2 0-0-12 51. 95

Additional patterns 1. 756 2 214 52. 05

1. PDF card 19-995 [Schwarz, 1966].

1. 703 17 125 53

.

80

References 1. 640 8 300 56. 02

Miller, C. K. (1954). Acta Chem. Scand. 8, 81. 1. 6023 7 0-2-10 57. 47

Schwarz, H. (1966) . Z. Anorg. Allg. Chem. 344, 1. 5831 1 217 58. 23

214. 1. 5128 1 2-0-11 61. 22

1. 4956 2 1«1'12 62. 00

1. 4214 8 220 65. 63

1. 4073 3 0-0-15 66. 37

1

.

3958 9 2*1*10 66 99

1. 3548 1 0'2*13 69. 30

1. 3180 <1 226 71. 53

1. 2992 6 315 72. 73

1. 2612 6 1-1-15 75. 29

1. 2436 1 137 76. 55

1. 2002 <1 3-0-12 79. 85

1. 1816 2 045 81. 37

1. 1462 4 1-3-10 84. 45

53
Rubidium Barium Molybdenum Oxide, Rb

2 Ba(Mo0

4

) 2

Sample CuKaj X = 1.540598 A; temp. 25±1 °C

The sample was prepared by grinding together

stiochiometric amounts of Rb2CC>3, BaC03 and Internal standard w. a = 3 16524 A M0O3 and heating to 700 °C for 18 hours. This 0 was followed by regrinding and reheating to a (a) I hkS, 20 (°)

700 °C for several hours.

7

.

35 3 003 12. 03

Color 4. 751 6 012 18. 66

Colorless 3. 378 100 015 26. 36

3. 043 75 110 29. 33

Structure 2. 812 3 113 31. 80

Hexagonal, R3m (166), Z = 3. The similarity of

the cell size, powder pattern, and chemistry of 2. 702 2 107 33. 13

Rb2Ba (MOOI+ ) 2 , S^tPO^^, K2Pb(SOi( )2 (palmier- 2. 564 2 202 34. 96

ite) and (NH^) 2Pb (SOiJ 2 strongly suggests an 2. 447 1 009 36. 69

isostructural relationship. The structure of 2

.

441 1 018 36. 79

(NHit ) 2 Pb (SO1J2 was studied by Miller [1954]. 2. 377 2 024 37. 82

Lattice constants O of this sample: 2. 343 2 116 38. 39

3 = 6 0851 (4) A 2. 260 25 205 39. 85

c = 22.017 (2) 2. 0313 19 1 •0-10 44. 57

1. 9602 1 122 46. 28

c/a = 3.6182 1. 8344 3 0 •0-12 49. 66

Volume „ 1

.

8152 19 125 50. 22

706 01 A

3 1. 7562 9 300 52. 03

1. 6892 7 0 •2-10 54. 26

Density 1. 6826 4 217 54. 49

(calculated) 4.432 g/cm3 1. 5216 7 220 60. 83

References 1

.

4768 10 2 •1-10 62

.

88

Miller C K (1954) Acta Chem Srand 8 81 1. 4674 4 0 •0*15 63. 33

1. 3874 5 315 67. 45

1. 3218 5 1 •1-15 71. 29

1. 2621 2 045 75. 23

1. 2176 4 1 •3-10 78. 49

1

.

1657 3 235 82. 72

1. 1500 2 410 84. 11

1. 1305 2 4 •0'10 85. 90

1. 1286 3 327 86. 08

1. 1263 3 3 •0'15 86. 30

1. 0776 1 0 •1-20 91. 26

1. 0595 2 3 •2-10 93. 28

1. 0564 2 2 •2*15 93. 63

1. 0251 505 97. 43

1. 0158 2 2 •0-20 98. 63

1. OlUl 2 330 98. 86

59
Rubidium Chromium Oxide, Rb

2 O2 0

Sample

The sample was precipitated by adding solid Cr0 3 to a solution of Rb2C0 3 to which a drop of HC1

had been added. The precipitate was then washed

with ethanol.

Color

Vivid yellow

Optical data

Biaxial (+) , N = 1.688, N = 1.790, 2V is

a Y medium.

Structure

Monoclinic, P2i/n(14), Z = 4. The structure was determined by LSfgren [1971].

Lattice constants, of this sample:

a = 13.711(2) A

b = 7.599(2)

c = 7.700(2)

6 = 93.36(2)

a/b = 1.8043

c/b = 1.0133

Volume 0 800.85 A

3

Density

(calculated) 3.209 g/cm3

Polymorphism

The existence of at least four modifications of

Rb2Cr2C>7 was reported by Lofgren and Walter sson,

[1971] . Three forms exist at room temperature

and are obtainable from aqueous solution: a triclinic form isostructural with one form of

K2Cr207, a monoclinic form isostructural with a second form of K2CT207, and a monoclinic form

isostructural with (NHi+J 2^207 . The fourth is a quenchable high temperature form of unknown

structure.

Additional patterns

1. PDF card 26-1363 [Lofgren, 1971]

References

Lofgren, P. (1971) . Acta Chem. Scand. 25_, 44.

Lofgren, P. and Waltersson, K. (1971) . Acta

Chem. Scand. 25, 35.

CuKa x A = 1.540598 A; temp. 25+1 °C

o Internal standard W, a = 3.16524 A

d(A) I hkX. 20 (°)

6.847

5.404

5.098

4.954

4.331

36

3

3

1

200

011

111

111

211

12.92

16.39

17.38

17.89

20.49

4.164

3.917

3.847

3.800

3.666

6

11

20

30

20

211

310

002

020

120

21.32

22.68

23.10

23.39

24.26

3. 559

3.432

3.419

3. 371

3.326

10

90

100

3 30

311

202,012

400,311 + 112

121,220

25.00

25.94

26.04

26.42

26.78

3.271

3.133

3.124

3.083

3.020

40

25

11

9 18

202

212

410

221

221

27.24

28.47

28.55

28.94

29.55

2.949

2.923

2.840

2.814

2.763

44

33

2

411

320

411

312

321

30. 28

30.56

31.47

31.77

32.38

2. 698

2. 676

2.633

2.629

2.576

13

12

6

5

2

321

312

402,122

501

510

33.18

33.46

34.02

34.08

34.80

2.544

2.484

2.446

2.414

2.407

18

17

278

103,420

402,511

421

113

031

35.25

36.13

36.72

37.22

37.33

2. 383

2.377

2.369

2.328

2.282

16

17

15

35

421

131, 230

322,113

213

231,600

37.72

37.81

37.95

38.64

39. 46

2. 220

2.214

2.196

2.164

2.161

3

75

9 15

520

330

512,313

422

521

40.60

40.72

41.07

41.70

41.77

2.144

2. 134

2.116

2.111

2.083

331

611

032,123

331

123

42.12

42.31

42.70

42.80

43.41

60
Rubidium Chromium Oxide, Rb Cr 0_ (continued)

2 2 7

o d (A) I 20 (°

)

o n c o 6

-223 43 . 97

2.037 4 430 44.45

2.014 6 602 44.98

2 . 002 n o 13 Tin O O O Z jz , 2.Z

o

A C 0"7 4o . Z 1 1 . 985 3

A O 1 4 JX AC (~ 4b . bb

1 QC O 4 COT TOI bZZ , jz

J

a a 00 4b . ZZ 1.957 3 620 46.37

1.948 6 612 46.59

1. 929 O3

A 1 O CAO A "7 AO 4 / . Do

1 . 922 5 /OX , 004 47 . 25

1 OQ A b

•71 n a q r\n 4o . UU

1.879 4 204 48.41

1.869 5 701,513 48.67

1 . bb4 b

"7 11 ni A /XX , UX4 ^ O OO 4o . oJ

1. 844 4 423 , 041 49 . 38

i a o n J.. OJU QO0 /i n Z4U 4y . / y

1. 824 10 214,531 + 49. 97

1.815 6 711 50.24

Z

i 0 0 0 O bO. oz

1 *7 "7 Q b COO c 1 0 0 bX

.

i ICO X. /bo oo CIO /I 0 0 bX 5 t 4zj C 1 cc bX . bb

1.738 1 720,712 52.62

1.710 4 613,622 53.56

1 . / UUb Qo COO OOO _i_ D3z , 333 + CO O *7 bo . 0 / X . b /b / b

"7 O 1 /I 1 A

1 Zl ,414 b4 . /0

X . bbz4 J -242 , 712 55. 21

1.6505 3 811 55.64

1.6397 3 631,523 56.04

1. bJ Jo 3

OO/l A A 1 324 , 441 ob. 2b

1 . bl / / z CIO bl3 bb. 0 /

1. 6118 2 811 57.10

1.6000 1 703 57. 56

1.5600 2 820 59.18

1. 5472 3 730 59.72

61
Rubidium Iodate, RbI0

3 Sample CuKaj X = 1.540598

OA; temp. 25±1 °c

111c ocuu^xc wao pi cpai cu i -i'-J. ,-J. -li iy nxu j u-w ci o solution of Rb2CC>3. Internal standard w, a = 3 .16524 A

Color

0 T nKJc

L<UXUi. J. c 0 0

QO

4*LIv*iLIL. 1 1" +LU1n v at; 4.539 17 1 0 1 19.54

Hexagonal, R3m (160), Z=3, distorted perovskite 3.212 100 0 1 2 27.75

structure [Bousquet et al., 1967]. The struc- 3.20 5 95 1 1 0 27.81

ture of RI0IO3 has been determined by Alcock 2. 631 2 o o 3 34.05

n q"7 0

1

2.271 35 2 o 2 39.65

Lattice constants of this sample: 2. 033 3 I 3 44.53

a = 6.413(4) A 2.029 3 2 1 1 44.63

c = 7.8920(8) 1 .860 13 1 0 4 48.93

1 . 85 3M 30 I 2 2 49. 14

c/ a — 1 . ^ Jufo 1 . 85 3M 3 o o 49 . 14

VUIUIIIC Q 1 . 6079 7 0 2 4 57.25

260.37 A

3 1 .6035 9 2 2 0 57.42

1.5186 2 0 1 5 60.96

Density 1.51 35 2 3 0 3 61 . 19

(calculated) 4.614 g/cm 3 1 K "3 T O 1 A 1 U £. ii H OH .ft9 .

t\c:I ci CIlwc -LI 1 L-t 1 lb Ity 1 .4346 13 3 1 2 64.95

1.3726 1 2 0 5 68.28

corixiiuixm

1 .3692 1 2 2 3 68.47

nUUltXUIldl pa U L.GX7I1 1.31 56 1 0 0 6 71.68

x . Fur cara zu— yy / [oousquet et ax . , xyo /

j

1 . 3094 2 0 4 2 72.07

1 . 26 15 1 1 2 5 75.27

Alcock, N. W. (1972). Acta Crystallogr. B28, 1.2575 1 3 2 1 75.55

2783. 1 .2171 3 1 1 6 78.53

Bousquet, J., Riviere, R. , and Remy, J. C. Al . Pi 1ft

.

C M -JO 3 4 78. 78

(1967). C. R. Acad. Sci. Ser. C 265, 712. 1 . 91 PPM 9 2 3 2 78.91

1 -PI PPM o 78 .9

1

1.1352 2 4 0 4 es.46

1 . 1022 1 3 1 5 88.67

Ai .• i* n*J n\j ft*J 4 I 3 88. 84

p 3 o 91.81

*.A Kj 2 92.15

1 . 0167 2 2 2 6 98.52

1 .01 42 2 4 2 2 98.84

.9671 2 1 5 2 105.59

. 92 58 1 6 0 0 112.61

62
Rubidium Lead Molybdenum Oxide, Rb

2 Pb(Mo0

4

) 2

Sample

The sample was prepared by heating M0O3 and com- bining it with PbC03 and Rb2 CC>3. The mixture

was heated to 700 °C, then ground and heated at 700 PC for 15 hours.

Color

Colorless

Structure

Monoclinic, C-centered [Hubbard and Sadowski,

1977] . It has a rhombohedral sub-cell very

similar to that of palmierite, K2Pb(SOit )2-

Lattice constants of this sample:

a = 14.905(5) A

b = 6.070(3)

c = 10.477(3)

6 = 103.55(3)°

a/b = 2.4555

c/b = 1.7260

Volume 0 921.52 A

3

Density

(calculated) 5.031 g/cm 3

, assuming Z = 4

Reference

Hubbard, C. R. and Sadowski, L. (1977). Private

communication.

0 CuKct! A = 1.540598 A; temp . 25±1 °C

Internal standard Si, a = 5.43088 A

0 d(A) I hk2. 20 (°)

7.23 I 1 C- 0 0 12.24

6. 67 1 1 1 L- 0c. 0 1 13. 26

5. 34 2 1 0 1 16.58

5. 09 0

0 f\

KJ 0 2 17.41

4 .71 9M 1

3

1 1 1 18.79

4. 71 9M — O 0 2 18.79

3. 77 8+ 0c. •D 1 0 23. 53

3.778+ _ -a 1 1 23.53

3. 697 11 _ LA+ 0 1 24.05

3 . 607 1 1 1 2 24. 66

3. 34 6+ ! UU 1 1 26.62

3. 34 6+ — Ik. 0 2 26.62

3. 184 X 0 1 28.00

3.029 pcO O

_ 1X 1 3 29.47

2 .79 4M 7 -3 1 3 32.01

2.794M 1 1 3 32.01

2.67 1M c — 5 1 1 33 . 52

2.671M 4 0 2 33.52

2.617 2 5 1 0 34.24

2 . 606 2 0 2 2 34. 38

2.414+ 1 1 11— $ 0 0 37.21

2.41 4+ 1 1 37.21

2. 361 Od- _ 4 0 4 38. 09

2.323 "3 a 1 3 38.74

2 . 245 30 2 0 4 40. 1 3

2. 199 1 2 1 41 .02

2 . 149 1 5 1 2 42.00

2 . 009M 1 O — 7 1 1 45. 1 0

2. 009M 0 2 45. 1 0

1 .975 1 -2 2 4 45.91

1 . 951

M

e. aO 1 4 46.50

1 . 951

M

2 4 46.50

1 . 888+ XL.

-7 1 3 48. 17

1 .888+ c 1 3 48. 17

1 . 80 65M 1 5 3 3 1 50. 48

1 . 8065M -aO 3 2 50.48

1 .8021 1 0 1 y 1 5 50.61

1 .7525 f

-7 1 4 52. 15

1 . 74 63 0 6 52. 35

1.7153 1 8 0 1 53. 37

1 .67 2 4+ T ~oc 3 1 54. 85

1.6724+ QO 0 4 54.85

1 . 6571 1 1 4 55.40

1 . 5 1 39 6 ~ 0€L 2 6 61.17

1 . 4645M 1

0

-8 2 4 63.47

1 . 4645M 5 1 5 63.47

1 .4492 2 1 0 0 0 64.22

1 . 4068M 1 -10 0 4 66. 29

1 . 4088M 7 1 4 66.29

1 . 3798 7 -5 3 5 67.87
Rubidium Strontium Chromium Oxide, Rt> 2 Sr(CrO )

SrC0 3 and

evaporated

to 750 °C

heated to

Sample

Stoichiometric amounts of lO^CrO^,

Cr03 were dissolved in water and

to dryness. The product was heated

for 4 hours, reground and briefly

850 °C where it had melted.

Color

Vivid yellow

Structure

Hexagonal, R3m (166), Z = 3. It is isostructural with S^tPO^^ and many double chromates,

sulfates and selenates [Schwarz, 1966] . The

structure of (NH^) 2Pb(SOi+ ) 2 was studied by

Miller [1954] .

Lattice constants of this sample:

a = 5.7455(5)A

c = 21.854(2)

c/a = 3.8037

Volume 0 624.75 A

3

Density

(calculated) 3.911 g/cm3

Reference intensity

I/I , = 3.7(3) corundum

Additional pattern

1. PDF card 19-1093 [Schwarz, 1966].

References

Miller, C. K. (1954). Acta Chem. Scand. 8_, 81.

Schwarz, H. (1966). Z. Anorg. Allg . Chem. 344 , 41.

CuKct! X = 1.540598 A; temp. 25±1 °C

Internal standard Ag, a = 4. 08651 A

0 d(A) I hk2. 20 (°)

7 . 28 1 0 0 3 12.14

4.852 2 1 0 1 18. 27

3. 67 6 2 1 0 4 24. 19

3 .283 100 0 1 5 27. 14

2. 674 70 1 1 0 31.09

2. 473 1L 0 2 1 36.3 0

2. 426M 8 0 0 9 37.02

2.426M 2 0 2 37. 02

2. 39 5 . 2 0 1 a 37.53

2.263 8 0 2 4 39.80

2. 255 10 1 1 6 39.94

2 . 161 35 2 0 5 41.76

2 . 0007 25 1 0 1 0 45. 29

1 . 6547M 1 1 1 9 49.08

1 . 8547M 1 2 2 49.08

1 . 84 45 1 0 1 1

1

49. 37

1 .8203 1L 0 0 1 2 50.07

1 .7279 17 1 2 5 52.95

1 .6585 1 0 3 0 0 55.35

1 .6421 6 0 2 10 55.95

1 .61 07 1L 2 1 7 57.14

1 . 50 9 4 2 3 0 6 61 .37

1 .45 69 2 0 0 1 5 63. 84

1 . 4366 8 2 2 0 64. 85

1 .4253 1 1 2 1 10 65.43

1.3160 6 3 1 5 71.65

1 . 2996 8 1 1 15 72.70

1 .1974 3 0 2 1 6 80.08

1 .1671 4 1 3 10 82.60

1 . 1052 3 2 1 16 68.37

1. 09 46 2 3 0 15 89.45

1 .0856 2 4 1 0 90.40

1 .0666 2 1 3 13 92.47

64
Rubidium Strontium Sul fate, Rb

2Sr(S04

) 2

Sample

Prepared by dissolving 4.5 g P^SOi* in 10 ml

water, adding 0.5 g SrCl2"2H20 dropwise with

stirring, and then stirring for 8 days at room temperature. The product was suction- filtered

and dried thoroughly on blotting paper.

[According to Schwarz, 1966]

.

ColorColorless

Structure

Hexagonal, R3m (166), Z = 3, isostructural with

SrstPOi^g and many double chromates, sulfates

and selenates [Schwarz, 1966] . The structure

of (NHi+J 2 Pb(S0it ) 2 was studied by MjzSller [1954].

Lattice constants, of this sample:

a = 5.5543(1)A

c = 21.572(1)

c/a = 3/8838

Volume 0 576.34 A

3

Density

(calculated) 3.895 g/cm3

Reference intensity

I/I , = 5.1(2) corundum

Additional pattern

1. PDF card 19-1095 [Schwarz, 1966]

.

References

Miller, C. K. (1954). Acta Chem. Scand. 8, 81.

Schwarz, H. (1966). Z. Anorg. Allg. Chem. 344 , 41.

0 CuKcq A = 1.540598 A; temp. 25±1 °C

Internal standard w, a = 3.16524

oA

d(A) I hkl 20 (°)

4. 69 9 4 1 0 1 18.87

3 .594M 1 0 0 6 24.75

3.594M 1 0 4 24.75

3 . 21 2 1C0 0 1 5 27.7 5

2.779 65 1 1 0 32. 19

2. 59 4 1L 1 0 7 34.55

2.39 8 4 0 0 9 37.48

2. 352 8 0 1 e 38.24

2. 348 9 2 0 2 36. 31

2.197M 20 1 1 6 41 .04

2. 197M 0 2 4 41.04

2. 101

3

25 2 0 43.01

1 .9682 25 1 0 10 46.08

1 . 8965 1 0 2 7 47.93

1 .81 45 5 1 1 9 50. 24

d(A) I hkJl 20(°)

1.8118 5 2 1 1 50.32

1 .7972 1 0 0 12 50.76

1 . 7949 1 2 o 8 50 . 83

1 .7230 1L 2 1 4 53.11

1 . 6755 15 1 2 5 54.74

1.6056 10 0 2 1 0 57.34

1 .6030 10 3 0 0 57.44

1 . 5660M 1 2 1 7 58. 93

1 . 5660M 3 0 3 58.93

1 .51 95 1L 2 0 11 60.92

1 . 5097 1L 1 1 12 61 .36

1 . 50^5 1L 1 2 8 61 .46

1 . 4674 1 0 J 1 4 63. 33

1 . 4645 2 3 0 6 63.47

1 .4382 2 0 0 1 5 64.77

1 .3901 15 2 1 10 67.30

1 .3330M 2 1 2 1 1 70.60

1 . 3330M 3 0 9 70.60

1 .2985 1L 1 0 16 72.77

1 .2955M 1L 2 2 6 72.97

1 .2955M 1 3 4 72.97

1 .2772 1C 1 1 1 5 74.19

1 • 2748 1 0 3 I 5 74 .35

1 .2015 1 2 2 9 79.75

1 . 1759M 1 C 2 16 81.85

1 . 1759M 1 2 14 81 . 85

1 .1582 2 0 4 5 83.38

1 . 1 3 46 4 1 3 1 0 85.52

1. 1049 1 1 0 1 9 68.40

1 .07C5 5 3 0 1 5 92.03

1 . 0691 4 2 3 5 92. 19

1 .0525 2 0 1 20 94. 09

1 .0493 4 4 1 0 94.41

1 . 0405 1 1 2 95.52

1 . 0076 J 4 iA 99.72

.99e9 3 2 2 15 100.91

.9841 2 2 0 20 103.02

. 98 24 3 3 10 103.28

. 9634 1 1 i 21 106. 17

.961 2 1 0 5 1 106.52

.9433 1 1 3 16 108.64

.9389 1 5 0 5 110.25

• 927? 2 1 2 0 112. 2 7

. 9256 2 3 3 0 112.65

65
Sodium Acetate Hydrate, C

2 H

3 Na02

- 3H

2 0

Sample

The sample was reagent material from Allied

Chemical and Dye Corp. , New York.

Color

Colorless

Optical data

Biaxial (-) , N = 1.448, N = 1.484, 2V is very

. ay' 1 large. 1

Structure

Monoclinic, C2/c (15), Z = 8 [Kalman, 1965;

Mannan and Rahaman, 1972] .

Lattice constants of this sample:

a = 12.358(3) A

b = 10.450(3)

c = 10.414(2)

3 = 111.75(2) 0

a/b = 1.1826

c/b = 0.9966

Volume „ 1249.0 A

3

Density

(calculated) 1.447 g/cm 3

Additional patterns

1. PDF card 24-1043 [Hanawalt et al., 1938]

2. PDF card 28-1030 [Technische Physische

Dienst, Delft, Holland, 1976]

References

Hanawalt, J. D., Rinn, H. W. , and Frevel, L. K. (1938). Ind. Eng. Chem. Anal. Ed. 1£, 457.

Kalman, A. (1965). Acta Crystallogr. 19, 853.

Mannan, K.M. and Rahaman, Md. O. (1972) . Acta

Crystallogr. B28 , 320.

CuKctl X = 1. 540598 A; temp. 25±1 °C

Internal standard Si, a = 43088 A

o d(A) I nkx. 2G(°)

7.72 5 5 1 1 0 11.45

6.94 8 -1 1 1 12.75

5.73 1 2 0 0 IS. 45

5. 41 8 1 1 1 16.37

5.227 20 C 2 0 16.95

4. 834 2 0 0 2 18.34

4.653 40 -1 1 2 19.06

3.943 40 -2 2 1 22.53

3 . 86 9 5 2 2 0 22 .97

3.708 10 1 1 2 2 3.98

3.593 16 3 1 0 24.76

3.549 20 0 2 2 25.07

3.470 e — 2 2 2 25.65

3.317 1 3 2 2 1 26 .86

3.277 2 -1 1 3 27. 19

3. 259 c -1 3 1 27.34

3. 166 1

1

2 0 2 28. 16

3.052 10 1 3 1 29. 24

3. 004 100 —4 0 2 29 .72

2.895 5 - 1 3 2 30.86

2.869 1 0 4 0 0 31.15

2.744M 16 0 2 3 32.61

2.744M 1 1 3 32.61

2 • 708 1 2 2 2 2 33.05

2.659 30 _ -3 3 1 33.68

2.610 6 0 4 0 34.33

2.601 6 -2 0 4 34.45

2.554 7 2 a 2 35.11

2. 524 1 4 0 4 1 35 .54

2.49 8 5

-a 1 2 35.92

2.455 20 - 1 2 2 36.58

2.420 1 1 0 0 4 37. 12

2.391 20 c 1 2 37. se

2. 346 7 3 3 1 38.33

2.319 3 -4 0 4 33 • 80

2.26 2

c 4 2 1 39.82

2.243 8

c 1 C 40. 18

2.218 6 2 2 3 40.65

2 . 204 8 1 3 3 4C .92

2. 143 1 4 0 2 42.13

2.122 10 -4 2 4 42.58

2.072 € -2 4 3 43.66

2.057+ 7 -5 1 4 43.98

2.057+ 1 c 0 43.98

2. 031 17 0 4 3 44.58

2.001 1

' — c 3 1 45.28

1.983 4 4 2 2 45.72

1 . 932M 8 4 4 0 47.00

1 .932M _ c •3 3 47. 00

1 .915 1 -6 2 2 47.44

66
Sodium Acetate Hydrate, C

2 H

3 Na0

2

« 3H

2 0 - (continued)

o a (a) I hkJl 20(°)

1 • 887 6 -6 2 1 48 . 18

1 .877M 7 -6 0 4 48.47

1 . e77M -4 4

-a 46.47

1 .871 8 -6 2 3 48 .63

1 .865 4 1 3 4 4e.78

1 . 850 6 -4 2

c 49.20

1.813 5 0 2

c 50.26

1 .60 8 e 4 4 1 50.42

1.797M 8 -5 3 4 50.78

1 .797M 6 2 0 £0.78

1 .7785 1 2 5

"3 1 £1 .33

1.7660 3 -6 2 4 51 .72

1 .7416 2 0 e 0 £2.50

1.7285M 4 4 2 3 52.93

1 .7265M -2 0 6 £2.93

1 . 6652 1L e 2 1 £5.11

1 .6378M 3 0 6 2 56.11

1 .6378M _ c 3

C 56.11

1. 6154 c -5 1 6 56.96

1 .61 12 5 0 0 6 57.12

1 .5909M 6

' <— c c 2 57.92

A . S 7 W 7 1*1 c 1I a *-i •3

~7r -• Q7 £5 1.5829 a 4 0 4 £e. 24

1 .5780+ 1 -4 4 5 58.44

1 .5780+ a 3 4 £8.44

67
Sodium Aluminum Sulfate Hydrate (Soda alum), NaAl (S0

4

) 2 -12H

2 0

Sample CuKai X = 1.540598

OA; temp. 25±1 °C

The sample was prepared by slow evaporation of O a 1:1 molar aqueous solution of Na2SOi+ and Internal standard Si, a = 5. 43088 A

AI2 0014)3 at room temperature. 0 d(A) I hkJ. 20 (°) Color

Colorless

7.05 7 1 1 1 12.55

Structure 6.100 2 2 0 0 14.51

Cubic, Pa3 (205), Z = 4 [Lipson, 1935]. The 5.457 4 2 1 0 16.23

structure was confirmed by Haussiihl [1961]. 4.985 4 2 1 1 17.78

4.314 100 2 2 0 20. 57

Lattice constants of this sample:

a = 12.214(1) A 4.066 3 2 2 1 21.84

3.681 4 3 1 1 24. 16

Volume 0 3. 526 1 4 2 2 2 25.24

1822.0 A

3 3.387 4 3 0 2 26.29

3.263 6 3 2 1 27.31

Density

(calculated) 1.670 g/cm 3 3.054 5 4 0 0 29.22

2.962 35 4 1 0 30. 15

Reference intensity 2. 80 1 1L 3 3 1 31 .92

I/I , = 2.6(3) corundum 2.733 2 4 2 c 32.74

2.666 2 4 2 1 33.59

Additional pattern

1. PDF card 1-397 [Hanawalt et al. , 1938] 2.60 3 1 3 3 2 34.43

2. 493 6 4 2 2 36.00

References 2.395 6 4 3 1 37.53

Hanawalt, J. D. , Rinn, H. W. , and Frevel, L. K. 2.35 1 1 5 1 1 38.25

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457. 2.268 4 5 0 2 39.71

Haussiihl, S. (1961). Z. Kristallogr. Kristallgeometrie Kristallphys. Kristallchem. 116 371. 2. 229 2 5 2 1 40.44

Lipson, H. (1935) . Proc. Roy. Soc. London, 2. 159 2 4 4 0 41.80

A151, 347. 2.127 5 5 2 2 42. 47

2.095 2 4 3 3 43.15

2.063 2 5 3 1 43.85

2.0361 1 6 O 0 44.46

2.0065 2 6 1 0 45.15

1 .9808 6 6 1 1 45.77

1.9314 4 6 2 0 47.01

1 .9077 7 6 2 1 47.63

1.8417 2 6 2 2 49.45

1 . 8203 1 6 3 C 50.07

1 .8008 2 6 3 1 50 .65

1.7625 4 4 4 51.83

1 .7447 j 6 3 2 52. 40

1 .7264 1 5 4 3 53.00

1 .71 08 1 7 1 1 53.52

1 .6621 7 2 1 55 • 22

1 .6322 \ 6 4 2 56.32

1.6185 1 7 2 2 56.84

1 . 59 0 4 j 7 3 1 57.94

1 .5641 1 6 5 0 59.01

1.551

2

6 5 1 59. 55

1 . 51 50 J 8 1 0 61 .12

1 .4705 I 8 2 1 63. 18

1 . 4400 8 2 2 64.68

1 . 4299 8 3 0 65. 19

1 .41 97 ; 8 3 1 65.72

1 . 3655 8 4 0 68.68

1 .31 70 1L 9 2 1 71 . 59

68
Sodium Calcium Phosphate, B-NaCaP0

4

Sample

The sample was made by heating a 1:2:2 molar

mixture of Na 2C0 3 , CaCOg and (NH^)

2HPC\ to

900 °C, grinding and reheating to 650 °C for 18

hours. This material is also called rhenanite [Ando and Matsuno, 1968]

.

Color

Colorless

Structure

Orthorhombic , Pnam (62) , Z = 4, isostructural

with g-K2S0lt [Bredig, 1942]. The structure was

studied by Bredig [1942],

Lattice constants of this sample:

a = 6.797(1) A

b = 9.165(2)

c = 5.406(1)

a/b = 0.7416

c/b = 0.5899

Volume 0 336.8 A

3

Density

(calculated) 3.117 g/cm3

Reference intensity

I/I , = 1.1(1) corundum

Additional patterns

1. PDF card 2-904 [Klement and Dihn, 1938]

.

2. PDF card 3-762 [Bredig, 1942]

.

Polymorphism

Above about 650° 3-NaCaPOtt transforms to an a form. [Bredig, 1942; Ando and Matsuno, 1968]

.

References

Ando, J. and Matsuno, S. (1968). Bull. Chem.

Soc. Jap. 41, 345.

Bredig, M. A. (1942). J. Phys. Chem. 46_, 744.

Klement, R. and Dihn, P. (1938). Z. Anorg.

Allg. Chem. 240 , 40.

o CuKai A = 1.540598 A; temp 25+1 ° C

Internal standard w, a = 3.16524

0A

d(A) • n hkH 20(°)

5.460 7 1 1 0 16.22

4.653 5 0 1 1 19.06

3. 837 45 1 1 1 23. 16

3.79 5 25 1 2 0 23.42

3.397 7 2 0 0 26.21

3.189 1L 2 1 0 27.96

3. 109 5 1 2 1 28.69

2. 875 5 2 0 1 31 .08

2.787 1 2 1 3 0 32.09

2.74 5 100 2 1 1 32.60

O d(A) I hkJl 29(°)

2.70 1 55 0 0 2 33.14

2 . 66 0 80 0 3 1 33.66

2.437 2 2 2 1 36.86

2.423 5 1 1 2 37. 08

2.329 1 0 0 2 2 38. 62

2. 272 15 2 3 0 39.63

2. 20 0 3 5 3 1 0 41 .00

2.171 8 1 4 0 41 .56

2.115 7 2 0 2 42.72

2.062 7 2 1 2 43.88

2.036 1 1 3 1 1 44.47

2.031 1 3 3 2 0 44.58

2.015 30 1 4 1 44.95

1 .940 12 1 3 2 46.79

1.921 35 2 2 2 47.28

1 .900M 10 3 2 1 47.84

1 . 900M 2 4 0 47. 84

1 .8196 3 3 3 0 50.09

1 . 7695M 6 1 5 0 51 .61

1 . 7695M 0 1 3 51.61

1 . 7395 1 1 2 3 2 52.57

1 . 7058 9 3 1 2 53. 69

1 .69 96 1 1 4 0 0 53.90

1.671

0

2 4 1 0 54.90

1 . 6290 1 1 2 3 56.44

1 .61 36 3 2 5 0 57.03

1 * 59 31

M

5 4 2 0 57.83

1 .5931M 2 0 3 57.83

1 . 5689 6 2 1 3 58.81

1 . 5526 1 2 0 3 3 59.49

1 .5443 9 3 4 1 59.84

1 . 5275M 2 0 6 0 60.57

1 . 5275M 4 2 1 60.57

1 . 4853 5 4 3 0 62.48

1 . 4808 6 1 5 2 62.69

1 .4370 6 1 6 1 64.83

1 .4319 9 4 3 1 65.09

1 .4210 5 4 1 2 65.65

1 .39 36M 1 2 6 0 67. 1 1

1 .3936M 3 1 3 67. 1 1

1 .38 61 5 1 4 3 67.52

1.3838 5 3 4 2 67.65

1 . 351

7

7 0 0 4 69.48

1 .3487 4 2 6 1 69.66

1 .3296 4 0 6 2 70.81
Sodium Cobalt Nitrite, Na

3 Co(N02

)

Sample

The sample was obtained from the City Chemical

Corporation, N.Y.

Color

Deep orange yellow

Structure

Hexagonal, R3rr. (166) , Z = 3. The structure was determined by Okaya et al. [1957].

Lattice constants of this sample:

a = 7.8105(4) A

c = 14.885(1)

c/a = 1.9058

Volume 0 786.41 A

3

Density

(calculated) 2.559 g/cm 3

Reference intensity

I/I , = 0.81(6) corundum

Additional pattern

1. PDF card 12-444 [Shrier, priv. comm.]

References

Okaya, Y. , Pepinsky, R. , Takeuchi, Y., Kuroya, H.

,

Shimada, A., Gallitelli, P., Stemple, N., and

Beevers, A., (1957). Acta Crystallogr. 10_, 798.

Shrier, College of Engineering, Rutgers University

New Brunswick, N. J. (private communication)

.

CuKct! A = 1.540598

OA; temp . 25+1 °C

Internal standard W, a = 3. 16524

oA

d (A) I hkJl 20 (°

)

A ICC Di ISO O O 1 o 11 A "3 Q 5.004 90 0 1 2 17.71

3. 90 4 60 1 1 0 22.76

3.298 8 0 2 1 27.01

3. 26 1 8 1 0 4 27.33

"3. O ft 7 ft • 'J f o luU oe. 0

oc. 2.726 4 0 1 5 32.83

2.519 1 5 2 1 1 35.61

2 .504 85 0 2 4 35.84

2. 481 1 1 0 0 6 36. 17

O At 1 O 1 Oc. 37 1 A 2.235 4 2 0 5 40.32

2. 1078 90 2 1 4 42.87

2.0536 9 3 0 3 44.06

1 .9522 40 2 2 0 46.48

f l oc. 4D# f 7

1 .86 18 4 1 3 l 48. 88

1 .81 79M 1 2 3 1 2 50.14

1 .8179M 2 2 3 50. 14

1 .8005 25 0 2 7 50 .66

1 Qo ou • o *

1 .6752 18 1 3 4 54.75

1 .6688 1 4 3 0 6 54.98

1 .6538 5 0 0 9 55.52

1 . 63 49 4 2 1 7 56.22

1 .6304 4 0 8 DO • J7

1 .5432 1 1 3 2 1 59.89

1 . 5397 1 1 4 0 4 60.04

1 * 51 95 3 2 3 2 60.92

1 .50 39 1 8 1 2 8 61 .62

1 A 7 C "7 I 4 r*V AO O • Q^7 -J

1 .41 49 4 4 l 3 65. 97

1 . 40 6 8 4 1 3 7 66.40

1 .3624 2 0 2 10 68.86

1 . 3335 9 3 0 9 70. 57

1.3311 0 c. f U t r t

1 .3237 7 4 0 7 71.17

1 .321

2

6 3 1 8 71 .33

1 . 30 18 1 2 3 3 C 7 2.56

1 .2864 4 2 1 10 73. 57

1 . 27 1 1 7 Q b 4- "7 A Art

1 . 2684 7 4 1 6 74.79

1 . 2596M 5 4 2 2 75.40

1 . 2596M 3 3 3 75.40

1 . 2562 5 2 0 1 1 75.64

t OK 1 C 1 . £10 1 3

•a AyA** QO 75 . 98

1 . 24C 4 2 0 0 12 76.78

1.2319 1 5 0 5 77.41

1 .2088 2 2 4 4 79. 17

1 . 1989 2 1 5 2 79.96

1.1917 4 2 3 8 80. 54

1.1821 3 1 1 1 2 81.33

1. 15 49 5 5 1 4 83.67
Sodium Hydrogen Carbonate Hydrate, Trona, Na

3 H(C0

3

) 2

« 2H

2 0

Sample

The sample was a natural mineral from Sweetwater

County, Wyoming. (U. S. National Museum #117729)

Color

Colorless

Structure

Monoclinic, I2/a (15), Z=4 [Brown et al., 1949].

A partial structure determination was done by

Candlin [1956] .

Lattice constants of this sample:

a = 20.106(4) A

b = 3.492(1)

c = 10.333(2)

6 = 103.05(2)°

a/b = 5.7577

c/b = 2.9590

Volume 0 706.7 A

3

Density

(calculated) 2.124 g/cm 3

Reference intensity

I/I . = 0.96(2) corundum

Additional pattern

1. PDF card 11-643 [Pabst, 1959].

References

Brown, C.J., Peiser, H. S., and Turner-Jones , A. (1949). Acta Crystallogr. 2_, 167.

Candlin, R. (1956). Acta Crystallogr. 9_, 545.

Pabst, A. (1959). Amer. Mineral. 44, 274.

o CuKc*! A = 1.540598 A; temp. 25+1 °C

Internal standard Si, a = 5 .43088

oA

d(A) I 20(°)

9.77 45 2 0 0 9.04

4.89 2 c c 4 0 0 18.12

4.113 2 2 0 2 21 .59

3.987 6 - 4 0 2 22.28

3.436 2 1 1 0 25.91

3.261 e 6 0 0 27.33

3.196 20 -2 1 1 27.89

3. 167 4 4 0 2 28. 15

3.071 80 -6 0 2 29.05

2.891 1 -1 1 2 30.91

2.785 6 1 1 2 32.11

2.759 14 1 2 32.42

2.647 100 4 1 1 33.84

2 .608 4 c 1 0 34.36

2.582 e -2 0 4 34.72

d(A) I hk£ 20(°)

2. 51 0 12 1 2 35 • 74

2.472 6 _ c 1 2 36.32

2.444 30 -2 1 3 36.74

2 .426 1 3 — 8 0 2 37 • 02

2. 254 30 -6 0 4 39 .96

2. 185M 2 5 1 2 41.29

2. 185M 7 1 0 4 1.29

2.146 c -7 1 2 42. 08

2.116 2 — 6 1 3 42. 69

2 .057 7 4 0 4 43 .99

2. 04 0M 18 4 1 44 • 36

2 .040M -8 1 1 44.36

2.029 30 8 0 2 44.62

1 .995 8 — 8 0 4 45 .42

1 .96 4 9 — 5 1 4 46 .18

1 .959 1 0 1 0 0 0 46.31

1 .885 7 7 1 2 48.23

1 .85 4M 2 3 1 4 49. 1 1

1 . 854M -9 1 2 49 .11

1 .8480 3 9 1 0 49 . 27

1 .8058 2 e 0 4 50.50

1 .7785 1 0 -2 1 5 51.33

1 .7425 16 -10 1 1 52.47

1 .7197+ 4 -2 0 6 53 .22

1 .7197+ — 1 2 1 53 .22

1.6883 2 5 1 4 54. 29

1 .6806 4 -6 1 5 54.56

1 .661

8

14 2 1 c 55.23

1.6516 5 — 6 0 6 55.60

1 .6354 3 9 1 2 56 .20

1 • 6325M 3 1 2 0 0 56.31

1 .6325M 10 1 1 56.31

1 . 5977 e

c 2 1 57.65

1.59 49M 9 e 1 3 57.76

1 . 5949M 2 0 6 57 .76

1 .58 46 8 0 4 58.17

1.5573M 2 -8 0 6 59.29

1 .5573M - 1 2 3 59.29

1.5318M 1 — 1 1 6 60 . 38

1 . 53 1 8M 1 2 3 60 .38

1 . 51 84M 3 1 6 6 C . 97

1 . 51 84M -6 2 2 60.97

1 .4921 2 -7 2 1 62. 16

1 . 4344M 2 0 2 4 64 .96

1 .4344M — 1 4 0 2 64. 96

1 .4214M 1 12 1 1 65.63

1.4214M 8 2 0 65.63

1 .3991 9 1 4 0 0 66.81

71
Sodium Magnesium Sulfate

Sample

The sample was prepared by melting a 3:1 molar

mixture of Na2S0it and MgSOit at about 800 °C. This was followed by heating for 15 hrs. at

450 °C, grinding and reheating again for 15

hrs. at 450 °C. As this phase both melts and

dissolves incongruently , it is difficult to

prepare pure and several weak peaks of impurities were present. The strongest of these was

at 25.05° (20) and had an intensity of about 9.

Color

Colorless

Structure

Monoclinic, P2j/c(14), Z = 2. The structure was determined by Fischer and Hellner [1964] .

Lattice constants of this sample

a = 9.781(2) A

b = 9.196(2)

c = 8.197(2)

8 = 113.61(2)

a/b = 1.0636

c/b = .8914

Volume „ 675.5 A

3

Density

(calculated) 2.687 g/cm3

Reference intensity

I/I , = 0.64(5) corundum

Additional pattern

1. PDF card 21-1138 [Madsen, 1966] .

References

Fischer, W.

,

and Hellner, E. (1964) Acta

Crystallogr . 17, 1613

Madsen, B. M. (1966)

.

U. S. Geol. Surv. Prof.

Pap. 550B, 125.

CuKcq X = 1.540598

oA; temp. 25±1 c C

Internal standard Ag, a = 4. 08651

oA

d(A) I hkJl 20(°)

8.94 9 100 9.89

5.81 20 011 15.25

4.595 12 020 19. 30

4.478 5 200 19.81

4. 241 25 211 20.93

4.090 20 102,120 21.71

4.032 95 210 22 .03

3.917 70 021 22.68

3.754 15 002 23.68

3.477 25 012 25.60

(Vanthoffite) , Na

6Mg(S04

) 4

o d (A) j hk£ 9 A 1 ° 1

3.431 100 212 25.95

3 . 346 8 121 26.62

3 . 314 3 221 26 . 88

3 . 114 75 211 28 .64

3 .057 50 122 J- i- L~ J 102 J_ w « 29 . 19

2.995 50 302 29.81

2.909 70 022 30.71

9 qni 50 1 3D 119 30 • 80

2 . 846 60 312 31 . 41

2.832 60 131 31 . 57

2.684 25 221 33.36

'

2.582 40 213,231 34.71

2.545 122 35.23

2 . 455 25 132 36 . 58

2 . 377 11 31 1 03? 37.82

2.359 12 232 38.12

2.324 12 223 38.72

2.315 14 412 38 .87

2 . 299 12 040 39 . 16

2 250 13 2 31 40 . 05

2.243 14 400 40.17

2.196 10 141 41.07

Z9 . X171/ X 18 323 41 . 56

2 . 149 g 421 42 . 00

2 . 122 5 422 42 . 58

2.073 6 241 43.63

2.048 4 2 04 44.18

2 . 045 3 240 44 .25

2 . 004 8 104 , 142 45.20

£. . uuu 4 214 45 . 31

1.982 4 302 45.73

1.961 12 042,114 46.27

1 . 950 12 50? 4?3 46 . 54

15 314 46 . 66

1 . 909 232 i- -J i- f 519 -J J- £t 47 . 60

1.886 14 511,432 48.21

1.850 12 404 49.21

1. 837 17 142 49 . 58

1.825 35 324 49 .93

1 . 802 5 150 50.61

1.794 6 522 50.86

1.777 8 521 51.37

-L . /OX q 433 51 . 89

i 79n X1 X1 151 53.22

1.7153 10 523,424 53.37

1.6789 11 341,134 54.62

1.6741 8 504 54.79

1.6470 2 514,252 55.77
Strontium Vanadium Oxide, Sr

3 (V0

4

) 2

Sample

The sample was prepared by heating a stoichiometric mixture of Sr(OH) 2 and V20 5 at 1100 °C,

cooling to 900 °C and holding for 15 hrs. It was then ground and annealed at about 800 °C for

CuKct i X

Internal

= 1.540598

standard W

OA; temp. 25±1

, a = 3.16524

°C

oA

o d(A) I hkJi, 20 (°) a few minutes.

6.69 1 003 13. 22

Color 4.731 2 101 18. 74

Colorless 3.494 2 104 25. 47

3.098 100 015 28. 79

Structure 2.810 85 110 31. 82

Hexagonal, R3m (166), Z = 3, isostructural with

Sr3(POit )2 and other similar phosphates, vana- 2. 591 <1 113 34. 59

dates and arsenates [Durif, 1959]. The struc- 2.416 <1 021 37. 18

ture of Sr3(POit )2 was determined by Zachariasen 2.365 7 202 38. 02

[1948]

.

2. 232 7 009,018 40. 37

2.190 7 024 41. 19

Lattice constants, of this sample:

a = 5.6197(2) A 2.153 4 116 41. 92

c = 20.103(2) 2.082 40 205 43. 43

1.858 25 1 •0-10,027 49. 00

c/a = 3.5772 1.8319 <1 211 49. 73

1.7487 3 119,208 52. 27

Volume 0 549.81 A

3 1.7279 1 214 52. 95

1.6724 25 125 54. 85

Density 1.6222 12 300 56. 70

(calculated) 4.464 g/cm3 1. 5500 12 0 •2'10, 217 59. 60

1.4844 1 128 62. 52

Additional patterns

1. PDF card 19-1289 [Lubin and Rittershaus, 1.4602 1 306 63. 68

Gen. Tel. and Electronics, N. Y. (1966)] 1.4047 10 220 66. 51

2. Durif [1959] 1.3770 1 0-1-14 68. 03

1. 3570 12 2-1-10 69. 17

References 1. 3403 1 0-0-15 70. 16

Durif, A. (1959). Acta Crystallogr. 12, 420.

Zachariasen, W. H. (1948) . Acta Crystallogr. 1. 3124 1 309 71. 88

1, 263. 1. 2797 6 315 "7 A U2

1. 2367 <1 2-0-14 77. 05

1.2095 6 1-1-15 79. 12

1.1892 1 229,318 80. 74

1.1826 <1 404 81. 29

1 . 1645 3 045 82. 83

1. 131S 1 1-2-14 85. 77

1. 1209 4 1-3-10

1.0899 1 324 89. 94

1.0758 2 235 91. 45

1.0620 2 410 92. 99

1.0407 1 4 •0-10, 327 95. 49

1. 0334 3 3-0-15 96. 39

1.0169 <1 1-3-13 98. 49

1.0124 <1 416 99. 08

73
Thallium Lead Sulfate, Tl

2 Pb(S04

) 2

Sample CuKoi! A = 1.540598—

A; temp. 25±1 °C

The sample was precipitated by adding an aqueous

solution of lead acetate to a concentrated solu- Internal standard Si, a = 5. 43088 A

tion of T^SO^.

d(A) I hkJi, 20 (°)

Color

Colorless

7 . 34 2 0 0 3 12.05

Structure 4.759 20 1 0 1 18.63

Hexagonal, R3m (166), Z = 3, isostructural with 4. 462 5 0 1 2 19. 88

Sr3(POtt )2 and many other double sulfates and 3.676 9 0 0 6 24. 19

chromates [Schwarz, 1966] . The structure of 3 . 64 8 1 9 1 0 4 24.38

(NHlt ) 2 Pb(S04 ) 2 was studied by Miller [1954].

3. 271 100 0 1 5 27.24

Lattice constants of this sample: 2.812 50 1 1 0 31 .80

a = 5.626(1) A 2 • 64 7 3 1 0 7 33.84

c = 22.047(3) 2 • 44 8 6 0 0 9 36.68

2 .40 1 3 0 1 8 37.43

c/a = 3.9188

2. 37 8 4 2 0 2 37.80

Volume 0 2. 229 1 5 0 2 4 40.43

604.36 A

3 2.131 1 8 2 0 5 42.38

2.008 1 7 1 0 10 45. 12

Density 1 . 92 64 1 0 2 7 47. 14

(calculated) 6.661 g/cm 3

1 . 8533 9 0 1 1 1 49. 12

Reference intensity 1 .8480 7 1 1 9 49.27

I/I , = 9.3(4) corundum 1 .74 69 2 2 1 4 52.33

1 . 6988 12 1 2 5 53.93

Additional pattern 1 .63 46 7 0 2 10 56.23

1. PDF card 20-1262 [Schwarz, 1966]

1 .4984 2 0 1 14 61.87

References 1 . 4699 2 0 0 15 63. 21

Miller, C. K. , (1954). Acta Chem. Scand. 8, 81. 1 .41 34 7 2 1 10 66.05

Schwarz, H. , (1966). Z. Anorg. Allg. Chem. 344, 1.35 40 2 3 0 9 69.35

41. 1 .3025 6 1 1 1 5 72.51

1.2920 1 3 1 5 73.20

1 .2533 1 0 1 17 75.85

1 .1969 2 1 2 14 80 . 1 2

1. 1521 3 1 3 10 83.92

1 .1288 2 1 0 19 86.06

74
Thallium Strontium Sulfate, Tl

2 Sr(S0

4

) 2

CuKa i A = 1.54059E

oA; temp. 25±1 °C

•Php camnl #=> wa <=; nTPcinit;13. tpd hv a r?d i no a so In —

o f inn nf f N0 1 ) o t*n ^ pnnrpirl'T'3 f-prl co 1 nfi on o "F Internal standard W, a = 3.16524 A

o d (A) I hkJl 20 (°) Color

Colorless 7.39 14 003 11. 96

4. 724 9 101 18. 77

Struc ture 4. 436 20 012 20

.

00

Hpya rinna 1 R^m (166) Z = ^ . i ^n^trnr1 tnys 1 wi tVi 3 . 645 11 104 24. 40

Sr3(POL).)2 and many other double chromates and 3. 270 100 015 27. 25

<=t l -i f fafpc [Schwann 19661 The1 structure of

(NHit) 2 Pb (SO^) 2 was studied by Miller [1954]. 2.791 45 110 32

.

04

2.651 10 107 33

.

78

l-i CL <_ 1 LLC *_ Ul 13 L- d I 1 Lo Ul LlllO oalllUX G • 2 . 610 5 113 34

.

33

= = s 5R1 1 (A) A 2 . 466 5 009 36. 40

r = 22 1 98 f 3) 2.407 018 37

.

33

c/a = 3.9774 2 . 361 8 202 38. 08

2. 228 8 116 40. 45

Vol ump 2. 217 8 024 40. 66

598.81 A^ 2 . 123 16 205 42

.

55

2. 018 19 1 • 0 • 10 44

.

89

Density

f 1 nil a ted) 5 7?8 a/rm^ 1 . 922 3 027 47. 26

1 . 848 7 119 49. 26

Additional pattern 1 . 822 2 208, 211 50

.

03

1. PDF card 19-1339 [Schwarz, 1966]. 1. 803 3 122 50. 59

1 . 736 2 214 52. 69

Re ferences Miller, C. K. (195.4). Acta Chem. Scand. 8, 81. 1.689 10 125 54. 27

Schwarz, H. (1966). Z. Anorg. Allg. Chem. 344, 1.634 c 0'2'10 56. 24

41

.

1. 6105 5 300,1*0*13 57

.

15

1 . 5826 3 217 58. 25

1. 5418 3 1*1'12 59. 95

1.5259 1 128 60. 64

1. 5068 <1 0'1-14 61

.

49

1. 4797 2 0 • 0* 15 62. 74

1. 4768 2 306 62. 88

1. 4105 2 • 1* 10 66

.

20

1 . 3953 3 220 0 • 2 • 13 67. 02

1. 3715 <1 223 68. 34

1.3489 1 309 69. 65

1.3307 <1 312 70. 74

X • jU / j

C

z> X X X D 72. 19

1.2834 3 315 73. 77

1.2346 <1 137 77. 21

75
Tin Arsenide, Sn As

3-8 3

Sample

The sample of tin arsenide was prepared from a mixture of tin and arsenic in the atomic ratio

of 3:2. The mixture was heated in an evacuated

tube at 750°C for 20 minutes, then ground, sealed

again in an evacuated tube and annealed at 350°C. It was ground again and annealed at

325°C for 17 hours.

Color

Metallic gray

Structure

Hexagonal, R3m (166) , Z = 3. The structure was proposed by Hagg and Hybinette [1935] and con- firmed by Eckerlin and Kischio [1968] who gave

the formula above. There was excellent agreement between a powder pattern calculated from

their structure, and the experimental data

given here. .Earlier, the formula was assumed

to be Sn3AS2-

Lattice constants of this sample:

a = 4.0896(3) A

c = 36.079(3)

c/a = 8.822

Volume 0 522.56 A

3

Density

(calculated) 6.442 g/cm 3

Additional pattern

1. PDF card 3-0664 [Hagg and Hybinette, 1935]

References

Eckerlin, P. and Kischio, W. (1968) . Z. Anorg.

Allg. Chem. 363 , 1. Hagg, G. and Hybinette, A. G. (1935). Phil.

Mag. 20/ 913 -

CuKo^ X = 1.540598 8; temp. 25±1 °C

Internal standard W, a = 3.16524 X

d $) I hki 26 (°)

6.02 1L 0 0 6 14.71

4.006 1L 0 0 o 22. 17

3. 524 1 1 0 1 25. 25

3 .477 1 0 1 2 25.60

3.296 1 1 0 4 27.03

3. 181 8 0 1 5 28.03

3.006 5 0 0 1 2 29.70

2.918 100 1 0 7 30.61

2.789 1 0 1 8 32. C7

2.526 1L 1 0 10 35.51

2.406M 1 0 1 1 1 37. 35

2.4C6M 0 0 1 5 37. 35

2.083 25 0 1 1 4 43.40

2.045 25 1 1 C 44. 26

2.005 1L 0 0 1 8 45. 19

a (a) I tiki. 20 (°)

1 .902 1 1 0 16 47.79

1 .821M 1L 1 1 9 50.05

1 . 82 1 M 0 1 17 50.05

1 .73 79 1L 0 2 4 52.62

1.7179 5 0 0 21 53. 28

1.6912 4 1 1 1 2 54. 19

1 .6744M 1 2 0 2 7 54.78

1 .6744M 1 0 1 9 54.78

1 .6084 1L e 1 20 57.23

1. 50 37 1L 0 0 24 61 . 63

1 . 4599 6 2 0 1 4 63. 69

1 .4344 1L 0 1 23 64.96

1 . 3923 1L 0 2 16 67. 1 8

1.3601 1L 2 0 17 68.99

1 . 3365M 1L 1 0 25 70 • 39

1 . 3365M 0 0 27 70. 39

1 . 31 57M 5 1 2 5 71 .67

1.31 57M 1 1 21 71 .67

1 . 29 58M 5 2 1 7 72.95

1 . 25 58M 0 2 1 9 72.95

1 .29 24 5 0 1 26 73.17

1 .2106M 2 1 1 24 79.03

1.21 06M 1 0 28 79.03

1.2026 1 0 0 30 79.66

1 .1880 4 1 2 14 80. 84

1 . 1808 2 3 0 0 81 .44

1 . 1742M 1L 2 0 23 81 . 99

1.1742M 0 1 29 81.99

1 .1512 1L 2 1 1 6 84.00

l • I J corn 1

1

1 13 9 85.7 1

1 • 1 J cO 1*1 I 2 1 7 85. 71

1l i 1111 071*1 ROM i i— o 2 25 87 .01

1 . 11 89M 1 1 27 87.01

1 . 10 58 1L 1 0 31 88.31

3 o 1 2 89. 00

1 .0932 1 0 0 33 89.60

1 .0922 1 2 0 26 89.70

1 .C41

8

1 0 2 28 95. 36

1 .0366 1L 1 1 30 95.99

1.0224 1 2 2 0 97.77

1 . ^ 1 O C 1*1 ii 2 c J 98 .32

1 .01 82M 2 0 29 98.32

.9897 1 0 1 35 102.22

. 9729 1 3 0 21 104.70

.9678 2 2 2 1 2 105.48

.9648 2 1 3 7 1 C5.96

.9640 2 1 1 33 106.08

. 76
Aluminum Pluton ium, A1

3 Pu

Structure

Hexagonal, P6 3/mmc (194) , Z = 6. The structure

was determined by Larson, Cromer and Stambaugh

[1957]

.

Atom positions

12 (k) 12 aluminum

6(h) 6 aluminum

4(f) 4 plutonium

2(b) 2 plutonium [ibid.]

Polymorphism

There are altogether 4 polymorphs : a-rhombohedral, B-rhombohedral, the hexagonal form described here, and cubic. The transformations

occur at 915+3 °C, 127+3 °C, and 1210+3 °C,

respectively [Runnalls and Boucher, 1965]

.

Lattice constants

a = 6.083 A

c = 14.411

c/a = 2.3691

o (published values: a = 6.083 A, c = 14.410

[Runnalls, 1965])

Volume 0 461.8 A

3

Density

(calculated) 6.967 g/cm 3

Thermal parameters

Isotropic: aluminum B = 0.977; plutonium B =

0. 366 [Larson et al. , 1957].

Scattering factors

Al° [International Tables, 1962]

Pu° [Larson, Cromer and Roof, 1963]

Scale factor (integrated intensities)

Y = 0.356 x 10" 3

Additional pattern

1. PDF card 8-201 [Runnalls, 1956]

References

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Larson, A. C. , Cromer, D. T. and Stambaugh,

C. K. (1957). Acta Crystallogr. 10, 443.

Larson, A. C. , Cromer, D. T. and Roof, R. B.

,

Jr. (1963). Acta Crystallogr. 16, 835.

Runnalls, O.J.C. (1956). Can. J. Chem. 34_, 133.

Runnalls, O.J.C. and Boucher, R. R. (1965). J. Nucl. Mater. 15, 57.

Calculated Pattern (Peak heights)

0 d(A) I hki> 2G(°) 0 X = 1.540598A

4.946 55 I 0 1 17.92

4.251 100 0 2 2 0.88

3.548 100 0 3 25 . 08

3 .042 90 j 1 0 29. 34

2.972 50 1 o 4 30. 04

2.590 25 2 0 1 34.60

2.528 5 1 0 5 35.48

2.474 55 2 0 2 36.28

2.401 35 0 0 6 37.42

2.310 65 2 0 3 38.96

2.126 40 2 0 4 42.48

1 .972 10 2 1 1 45.98

1 .944 5 2 0 5 46.68

1 .919 25 2 1 2+ 4 7.34

1 • 885 40 1 1 6 48. 24

1 .839 20 2 1 3 49.52

1 .756 15 3 0 0 52.04

1 .743 20 2 1 4 52.46

1 .704 5 1 0 8 53.74

1 .638 I 2 1 5 56. 10

1.622 5 2 0 7 56.70

1 .550 I 1 1 8 59.60

1 .532 5 1 0 9 60.38

1 .521 20 2 2 0 6 0.86

1 .487 10 2 0 8 6 2.40

1.454 5 3 1 1 64.00

1 .432 1 0 3 1 2 + 65. 10

1 .4 1 7 15 3 0 6 6 5.84

1 .398 1 0 3 1 3 66.88

1 .390 5 1 0 1 0 67. 30

1 .368 10 2 0 9 68.52

1 .354 5 3 1 4 6 9. 34

1 .336 5 2 1 8 70.44

1 .3 1

1

1 4 0 1 71 .94

1 .303 1 3 1 5+ 72.50

1 .296 5 4 0 2 72.96

1 .285 20 2 2 6 73.68

I .270 5 4 0 3 74.68

1 .264 5 2 0 1 0 75. 08

1 .248 5 2 1 9 76. 24

1 .237 5 4 0 4 77. 04

1 .204 1 3 2 1 79. 52

1.201 5 0 0 12 79.80

1 .198 1 4 0 5 80.04

1.192 5 3 2 2 + 80.54

1.172 5 3 2 3 82. 18

1 .167 5 2 1 10 82. 58
Aluminum Plutonium, Al

3 Pu - (continued)

Calculated Pattern (Integrated)

d (A) I hkU.

A

Oft t ° \

4.948 50 1 0 1 17.91

4.253 100 1 0 2 20.87

3.550 100 1 0 3 25.07

3.042 95 1 1 0 29.34

2.974 55 1 0 4 30.02

2.591 30 2 0 1 34. 59

2.529 5 1 0 5 35.47

2.474 65 2 0 2 36.28

2.402 40 0 0 6 37.41

2.324 1 1 1 4 38.71

2.310 75 2 0 3 38.97

2.126 45 2 0 4 42.48

1.972 15 2 1 1 45.98

1 .944 5 2 0 5 46.68

1.919 20 2 1 2 47.33

1.917 10 1 0 7 47.37

1 .885 45 1 1 6 48.24

1.839 25 2 1 3 49.52

1 .756 20 3 0 0 52.04

1 .743 20 2 1 4 52.47

1.704 5 1 0 8 53.73

1 .638 5 2 1 5 56. 10

1.622 10 2 0 7 56.70

1.550 1 1 1 8 59.60

1 .532 5 1 0 9 60.37

1.521 25 2 2 0 60.87

1 .487 10 2 0 8 62.40

1.454 5 3 1 1 64.00

1.432 10 3 1 2 65.09

1 .431 10 2 1 7 65. 12

1 .418 15 3 0 6 65.83

1.398 10 3 1 3 66.88

1 .390 5 1 0 10 67.31

1.368 10 2 0 9 68.52

1.354 10 3 1 4 69.35

1.336 5 2 1 8 70.43

1.312 5 4 0 1 71 .93

1 .296 5 4 0 2 72.96

1 .285 30 2 2 6 73.67

1 .270 10 4 0 3 74.67

1 .264 10 2 0 10 75.08

1.248 5 2 1 9 76.24

1 .237 5 4 0 4 77.03

1.204 1 3 2 1 79.52

1 .201 5 0 0 12 79. 80

1 .198 1 4 0 5 80.04

1.192 5 3 2 2 80.52

1 .192 5 3 1 7 80.55

1. 172 5 3 2 3 82. 18

1 .167 5 2 1 1 0 82.57

78
Aluminum Rhenium, AIRe

Structure

Cubic, Pm3m (221), Z = 1, isostructural with CsCl

and AlRu [Obrowski, I960].

Atom positions

1(a) 1 aluminum

1(b) 1 rhenium

Lattice con§tant

a = 2.88 A [ibid.

]

Volume 0 23.89 A

3

Density

(calculated) 14.82 g/cm 3

Thermal parameters

Isotropic: aluminum B = 1.0, rhenium B = 0.5

Scattering factors

Al° [Cromer and Mann, 1968]

Re 0 [International Tables, 1974]

Scale factor (integrated intensities)

Y = 2.186 x 10" 3

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24 , 321.

International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham,

Eng.) p. 101.

Obrowski, W. (1960). Naturwissenschaften, 47, 14.

Calculated Pattern (Peak heights)

d(A) I 20 (°) 0 A = 1.540598A

2.88 80 1 0 0 31.04

2.04 100 1 1 0 44.46

1 .66 20 1 1 1 55.20

1.44 15 2 0 0 64.68

1 .29 25 2 1 0 73.46

1. 18 25 2 1 1 81.86

1 .02 10 2 2 0 98.32

.960 15 2 2 1 + 106.72

.911 15 3 1 0 115.52

• 868 10 3 1 1 125.02

.831 5 2 2 2 135.80

.799 10 3 2 0 149.32

Calculated Pattern (Integrated)

d(A) I hk«, 20 (°) 0 \ = 1.540598A

2.88 75 1 0 0 31.03

2.04 100 1 1 0 44.45

1 .66 20 1 1 1 55.20

1 .44 15 2 0 0 64.68

1 .29 25 2 1 0 73.46

1.18 30 2 1 1 81.86

1 .02 10 2 2 0 98.31

.960 5 3 0 0 106.72

.960 15 2 2 1 106.72

.911 20 3 1 0 1 15.52

• 868 15 3 1 1 125.02

.831 10 2 2 2 135.80

.799 25 3 2 0 149.31

79
Aluminum Rhenium, Al 12 Re

Structure Calculated Pattern (Peak heights)

Cubic, Im3 (204), Z = 2, isostructural with A112W. o The structure was determined by Walford [1964]. d(A) I hkJl 20 (°) o A = 1.540598A

Atom positions

24(g) 24 aluminum

2(a) 2 rhenium [ibid.] 5.32 100 1 1 0 16.66

3.764 13 2 0 0 23.62

Lattice constant 0 3.072 44 2 1 1 29.04

a = 7.5275(5) A 2.6605 4 2 2 0 33.66

(published value 7.5270(5) A [ibid.]) 2.3805 47 3 1 0 37.76

Volume „ 2.1732 21 2 2 2 41.52

426.53 A

3 2.0 120 47 3 2 1* 45.02

1 .8821 7 4 0 0 48.32

Density 1.7743 9 4 1 1+ 51.46

(calculated) 3.971 g/cm 3 1 .6829 3 4 2 0«- 54.48

(measured) 3.90 g/cm 3 [Walford, 1964]

1.6051 2 3 3 2 57.36

Thermal parameters 1 .5364 8 4 2 2 60. 18

Isotropic: aluminum B = 1.0; rhenium B = 0.5 1 .4764 IS 4 3 1 + 62.90

1.3743 5 1 2 5+ 68.18

Scattering factors 1 .3307 2 4 0 70.74

Al°, Re 0 [Forsyth and Wells, 1959]

1 .291 1 9 0 3 5 73.26

Scale factors (integrated intensities) 1.2545 5 6 0 0* 75.76

Y = 1.375 x 10" 3 1.2211 13 5 3 24- 78.22

I/I , (calculated) 8.28 1 .1902 1 0 2 6+ 80.66

corundum 1.1616 3 5 4 14- 83.08

Additional pattern

1. PDF card 18-55 [d'Alte da Veiga, Cavendish 1.1348 1 6 2 2 85.50

Lab. , Cambridge, Eng. ] . It gives a space 1.1099 5 6 3 1 + 87.90

group Im3m which is apparently an error and 1.0646 8 5 4 3* 92.70

incompatible with intensities calculated in 1 .0440 2 0 4 6 + 95. 10

Im3. & . \j —TM 4 7 2 I + 97. 52

References 1 .0058 2 6 4 Z* 99.96

Forsyth, J.B. and Wells, M. (1959) . Acta Crystal- .9884 1 0 3 7* 102.40

logr. 12, 412. •9560 3 7 3 2+ 107.36

Walford, L. K. (1964). Acta Crystallogr. 17, 57. .9265 4 1 4 7+ 112.48

Q7ltO 1 9A 6 4 4+ 115.10

.8997 5 3 5 6* 117.78

.8871 5 8 2 2+ 120.52

.8750 6 1 3 8+ 123.36

• 8523 3 2 5 I £M • JZ

.8313 1 9 1 0«- 135.84

.8213 3 2 4 8+ 139.40

.8117 5 1 6 7+ 143.24

.8024 1 6 6 4 147.46

80
Aluminum Rhenium, Al.-Re - (continued)

Calculated Pattern (Integrated)

d(A) I hkJl 20(°) „ X = 1.540598A

5*32 100 1 1 0 16..64

3.764 14 2 0 0 23..62

3 .073 50 2 1 1 29<i 03

2.6614 5 2 2 0 33..65

2.3804 52 3 1 0 37.,76

2.3604 3 0 1 3 37,,76

2.1730 26 2 2 2 41,.52

2.0118 51 3 2 1 45,> 03

2.0118 8 1 2 3 45,.03

1 .8819 9 4 0 0 48..32

1 .7742 2 3 3 0 51..46

1.7742 10 4 1 1 51..46

1 .6832 2 4 2 0 54 <>47

1 .6832 1 0 2 4 54,.47

1.6049 3 3 3 2 57,.37

1.S36S 10 4 2 2 60..17

1 .4763 9 4 3 1 62..90

1 . 476J 1 5 1 0 62,.90

1 .4763 4 0 1 5 62..90

1.4763 7 1 3 4 62. 90

1 • 3743 1 5 2 1 68.. 18

1.3743 5 1 2 5 68,.18

1 .3307 2 4 4 0 70,.74

1.2910 1 4 3 3 73,.27

1 .2910 11 0 3 5 73. 27

1.2546 4 6 0 0 75,.76

1.2546 3 4 4 2 75,.76

1 »ZZ1 1 1

4

5 3 2 78,. 22

1.2211 3 6 1 1 78,.22

1.2211 2 2 3 5 78,.22

1. 1902 1 0 2 6 80..66

1.1615 2 5 4 1 83..09

1.1615 2 1 4 5 83.. 09

1 .1348 2 6 2 2 85..50

1.1 099 6 6 3 1 87,.90

1 .1099 1 1 3 6 87,.90

1 .0865 1 4 4 4 90,.30

1 .0645 5 5 4 3 92..70

1 .0645 2 7 1 0 92..70

1.0645 4 3 4 5 92..70

1 .0439 2 0 4 6 95..11

1 .0439 2 6 4 0 95,.11

1.0244 1 6 3 3 97,.52

1.0244 1 1 2 7 97,.52

1.0 244 4 7 2 1 97,.52

1.0 059 1 6 4 2 99. 95

1 .0059 1 2 4 6 99..95

.9884 1 0 3 7 102..40

.9560 1 6 5 1 107,,37

.9560 2 1 5 6 107,.37

O d(A) hkX, 20(°) 0 X = 1.540598A

•9560 2 7 3 2 107.37

.9266 1 5 5 A 112* 4

r

.9266 2 O 1

* 1

1 11 2O • A77r .9 ZOO r 1 C OIL A 2

*1 A» 7r 1 1 £ • 7 !

.9128 2 6 4 4 115. 10

.8997 •1 © 3

*lift i 7 ~y78o .8997 7 3 o 1

1

T mfO

.887

1

3 6 © 0 1 2 O • SO

887

1

6 8 ion c tj 1 20 • 53

.8751 3 7 5 0 123*35

•8751 1 3 oo 1 £. J • J5

.875

1

1 a3 1 1 eg • J3

• 8T51 1 77

A 3 1 23 • 3o

QIC 1 • 07D 1 1 73

A*r f 1 eJ • J3

.8635 i 6 6 2 126.28

. 8523 5 2

eO f 1 29 • 32

a £ o ~3 41 7f 2 1 eV« 32

.DJlj z 1 A f 7C OA 1 J3i a**

• 8313 1 8 3

7. tie: oa 1 35#o4

• 8213 4 8 4 2 139*40

• aid I J z

A oS 1J9. "*U

• 81 17 z 1 Z 1* J. OAZ** .8117 2 7 6 1 143.24

.8117 1 6 5 5 143.24

.8117 4 9 2 1 143.24

.8117 5 1 6 7 143.24

.8024 4 6 6 4 147.46

81
Aluminum Rhod ium, AlRh

Structure Calculated Pattern (Peak heights)

Cubic, Pm3m (221) , Z = 1, isostructural with

CsCl. This composition is the rhodium-rich end d (A) I hkJl 2G ( °

)

member. At the other end of the range, the X = 1 540598A

aluminum-rich phase has the composition Alj mg

Rh. Q5k an<3 a lattice constant a = 2.968 [Ferro et

all, 1964]. 2.98 55 1 0 0 29.96

2.1 07 100 I 1 0 4 2.88

Atom positions 1 .720 1 0 1 1 1 53.20

1(a) 1 aluminum 1 .490 15 2 0 0 62.26

1(b) 1 rhodium 1 .333 15 2 1 0 70.62

Lattice constant 1.217 25 2 1 1 78.56

a = 2.980 A 1 .054 10 2 2 0 93.96

• 993 5 2 2 1+ 101.70

Volume 0 .942 1 0 3 1 0 109.66

26.46 A

3 .898 5 3 1 1 1 18.04

Density .860 5 2 2 2 127. 12

(calculated) 8.149 g/cm • 826 5 3 2 0 137.50

.796 20 3 2 1 150.56

Isotropic: aluminum B = 1.0; rhodium B = 0.5

Scattering factors Calculated Pattern (Integrated)

Al° [Cromer and Mann, 1968]

Rh° [International Tables, 1974] d(A) I hk2. 2G(°) „ \ = 1.540598A

Scale factor (integrated intensities)

Y = 1.344 x 10" 3 2.98 50 1 0 0 29.96

References 2.107 100 1 1 0 42.88

Cromer, D. T. and Mann, J. B. (1968). Acta 1 .721 10 1 1 1 53.19

Crystallogr. A24 , 321. 1 .490 IS 2 0 0 62.26

Ferro, R. , Rambaldi, G. , and Capelli, R. (1964). 1.333 15 2 1 0 70.62

Atti Accad. Naz. Lincei CI. Sci. Fis. Mat.

Natur. Rend. 36, 491. 1 .217 30 2 1 1 78.57

intciriatlOIla J. 1 aJJlcs lUi A-L ay Liy btdl lUyi d.pilY r 1.054 10 2 2 0 93.96

IV (1974). (The Kynoch Press, Birmingham, Eng.) .993 1 3 0 0 101.70

p. 100. .993 5 2 2 1 101.70

.942 15 3 1 0 109.65

• 899 5 3 1 1 118.03

.860 5 2 2 2 127. 13

.827 10 3 2 0 137.50

.796 55 3 2 1 150.56

82
Aluminum Ruthenium, AlRu

Structure

Cubic, Pm3m (221) , Z = 1, isostructural with

CsCl [Edshammar, 1966]

.

Atom positions

1(a) 1 aluminum

1(b) 1 ruthenium

Lattice constant

a = 2.95 A [ibid.]

Volume 0 25.67 A

3

Density

(calculated) 8.28 g/cm 3

Thermal parameters

Isotropic: aluminum B = 1.0; ruthenium B = 0.5.

Scattering factors

Al° [Cromer and Mann, .1968]

Ru° [International Tables, 1974]

Scale factor (integrated intensities)

Y = 1.377 x 10" 3

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24, 321.

Edshammar, L.-E. (1966) . Acta Chem. Scand. 20 , 427.

International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham,

Eng.) p. 100.

Calculated (Peak heights)

o u \t\) TX 2t> ( ) o

\A — 1 . D4UbybA

2.95 55 1 0 0 30.28

2.09 100 1 1 0 43.34

1.70 10 1 1 1 53.78

1*48 15 2 0 0 62.96

1 o 2 1 71. 44

1 .20 25 2 1 1 79.52

1 .04 10 2 2 0 95.22

.983 5 2 2 1+ 103.14

.933 10 3 1 0 11 1.32

.889 5 3 1 1 120.00

.852 5 2 2 2 129.52

.818 5 3 2 0 140.60

.788 25 3 2 1 155.38

Calculated Pattern (Integrated)

a (a) I hk£ 2.0 ,(°)

„ X = 1.540598A

2.95 50 1 0 0 30.27

2.09 100 1 1 0 43.34

1.70 1 0 1 1 1 53.78

1.47 15 2 0 0 62.96

1 .32 15 2 1 0 71.45

1 .20 30 2 1 1 79.53

1.04 10 2 2 0 95.22

.983 1 3 0 0 103.14

.983 5 2 2 1 103. 14

.933 15 3 1 0 111.32

.889 5 3 1 1 120.00

.852 5 2 2 2 129.52

.818 10 3 2 0 140.60

.788 65 3 2 1 155.38

83
Aluminum Ruthen ium, Al Ru

6

Structure Calculated Pattern (Peak heights)

f"l>* +" UL LI1UI i"i VVl ATTlVl 1 i~" flTI/TIl ( \ *7 — A. I CAcJ-V11/-'4-ny"a 1 IlUltLU XI— f L-iLlOLU ^DO J i La — t± , IbUbLl UC UUldl

Wl LI1 rlXc 1*111 • J.ilfc: bLIULLUIc Wcib> Lie TLcx HlXIlcQ Xiy a (a) I hkJ, 20(°) „ A = 1.540598A

71 4-/—itti nnc i t* i on q Ai

(V c\\-* / 4*

-x J-T"nU+Lh^n 11C11Xi nmLULI 4.9295 100 I 1 0 17, 98

ftO f <=i ^ ft aliimi mini N 1

l c J O a. X Ulll X J 1 U.1U I. 1 / 4.4803 42 Q 0 2 19

1

80

O H J O aX LLUlXilUlll V ^ ^ 4.3206 16 ± 1 1 20< 54

'-1 \ '-I 1 O clX U1UXI1LUH I J i LXJJXQ.J 3.7418 26 2 0 0 23, 76

3.3166 66 \ 1 2 26,> 86

Ijo. ULlLc CUllb LdJl Lo

a = 7 4886 f 4 ) A 3.2783 22 0 2 0 27, 18

biJ =— Oi JJQj RSfi^ ( ? 1 \ J/ 3.0786 8 o 2 1 28, 98

C — t3.yo±U^Dj 2.8734 24 C 0 2 3 1 <1 10

o 2.5546 5 1 1 3 35,. 10

f\ mihl UJJ-L Xi c;h^d bllCU vavallicb lupq-. aCl =— 7/* 48ft? l*<DO£.\f 4ti)r\f } A hU =— f.D. JJJ7 RRRQf?) \ OJ , 2.4663 12 2 2 0 36,.40

o 2.3329 2 3 1 0 38, 56

pn pal 1 . a — *7 4ftftfW4AA K— R Qf^l fl f ^ ^ r*— £, ^f^*} f "3 \ 1J Ceil. a. - / .'iOODl'lin, X)—O • ^ Jj , C— D , jjDj I jJ t 2.2576 27 3 1 1 on

sp. gp. BmmD(bj); a/D = 0.83b/; c/D = 0. /31o 2.2404 22 Qw 0 4 40<> 22

2.2078 21 o 2 3 40.. 84

Volume 0 2.1603 63 2 2 2 4 1 <,78

439.96 a 2.0980 30 1 3 0 43..08

2.0688 66 3 1 2 i r£

(calculated) 3.9/0 g/cm 2.0396 55 i 1 4+ 4 4 <> 36

1.9013 13 2 2 3* 47..80

Thermal parameters 1 .8719 7 4 0 0 48,.60

Isotropic [Edshammar, 1968]

1 .8497 9 0 2 4 49

.

> 22

Scattering factors 1.8385 2 3 1 3 49.1 54

Al°, Ru° [Cromer and Mann, 1968] 1.7276 5

A*9 0 2 52 <> 96

1.7168 4 1 3 3 53..32

Scale factors (integrated intensities) 1 .6582 9 2 2 4 55..36

\/ — r\ ~iA~i v l n~ 3 I/I , (calculated) 2.15 1 .6440 1 3 3 0 55.• 88

corundum 1 .6392 2 0 4 0 56..06

References 1 .6259 3 4 2 0 56..56

Cromer, D. T. and Mann, J. B. (1968) . Acta 1 .6159 8 3 1 4+ 56.• 94

Crystallogr. A24, 321. 1 .5726 2 q 2 5 58,.66

Edshammar, L.-E. (1968). Acta Chem. Scand. 22,

2374. 1.5434 5 3 3 2 59 .88

1 .5309 6 1 3 4 60 .42

1.5281 11 4 2 2 60,.54

1 .4934 3 0V 0 6 62.• 10

1 .4810 9

o£- 4 1 62 >68

1.4601 3 5 1 0 63 .68

1 .4364 1 4 0 4+ 64..86

1 .4278 5 4 2 3* 65 ,30

1 .4239 7 Cm 4 2 65..50

1.4212 5 3 1 5 65.>64

1 .3872 5 2 0 6+ 67 • 46

1.3627 3 1 3 5 OA.

1 .3416 4 2 4 3 70..08

1.3229 5 0w 4 4 71..22

1 .3159 4 4 2 4 71,.66

1.3124 3 5 1 3 71 .88

1 .2776 8 2 2 6+ 74 .16

1.2579 6 3 1 6 75..52

1 .2481 4 6 0 0+ 76..22

1.2355 5 5 3 0 77,. 14

84
Aluminum Ruthenium, Al, Ru - (continued)

6

d(A) I hkJ. 20 (°)

„ X = 1.540598A

1 .2232 9 5 1 4+ 78.06

1.2216 6 4 4 1 78.18

1 .2167 4 1 3 6 78.56

1 .2039 1 4 2 5 79.56

1.2024 1 6 0 2 79.68

Calculated Pattern (Integrated)

a (a) I 20 (°) „ X = 1.540598A

4.9329 1 00 1 o 17.97

4 .4805 43 0 o 2 19.80

4 .321

4

1

6

x 4 20.54

3 .7443 2 ow n 23.74

3.3166 72 1 1 2 26.86

3 . 2781 21 0 2 o 27.18

3 .0786 9 0 2 28.98

2 .8731 27 2 o 2 31.10

2.5551 1 j 3 35.09

2.4664 14 2 2 0 36.40

2.3328 2 3 o 38.56

2.2576 32 3 1 1 39.90

2.2402 24 0 o 4 40. 22

2.2079 24 0 2 3 4 0. 84

2.1607 76 2 2 2 41 .77

2.0979 36 1 3 o 43.08

2.0692 80 3 2 43.71

2 .0427 23 1 3 44.31

2.0398 51 1 4 44. 38

1.9019 11 2 2 3 47.79

1 .9000 y 1

•a c 47.84

1 .8721 9 4 0 w0 48.59

1 .8496 1 i o 4 49 .22

1 .8386 3 1 •a 49. 54

1.7274 6 4 0 2 52.97

1.7168 5 1 3 3 53.32

1 .6583 1

1

2 2 4 55.36

1.6443 1 3 3 0 55.87

1.6391 2 0 4 0 56.06

1 .6257 3 4 2 0 56.57

1.6173 3 3 3 1 56.89

1 .6158 9 3 1 4 56.94

1 .6123 1 0 4 1 57.08

1.5725 3 0 2 5 58.66

1.5436 6 3 3 2 59.87

1 .5393 1 0 4 2 60.06

1.5313 6 1 3 4 60.40

1.5282 1 1 4 2 2 60.54

1.4935 4 0 0 6 62. 10

1 .4809 12 2 4 1 62.69

85

o d (A) I 20(°) „ A = 1.540598A

1 .4601 4 5 1 0 63.68

1 .4499 1 2 2 s 64.19

1 .4366 1 4 0 4 64 • 85

1 .4294 2 1 1 6 65. 22

1.4279 5 4 2 3 65. 29

1.4237 6 2 4 2 65.51

1 .4212 3 3 1 5 65*64

1 .3883 2 5 1 2 67.40

1 .3872 6 2 0 6 67.46

1.3627 4 1 3 5 68.84

1.3416 5 2 4 3 70.09

1 .3228 7 0 4 4 71.23

1.3158 5 4 2 4 71 .67

1 .31 18 1 5 1 3 71 .92

1 .2784 2 1 5 1 74. 11

1.2775 9 2 2 6 74.16

1 .2578 8 3 1 6 75.53

1 .2481 5 6 0 0 76.22

1.2473 1 2 4 4 76.28

1 .2354 7 5 3 0 77. 14

1.2239 4 5 3 1 78.01

1 .2232 9 5 1 4 78.06

1 .2217 4 4 4 1 78.18

1.2167 4 1 3 6 78.56

1.2041 1 4 2 5 79.54

1 .2023 1 6 0 2 79.68
Aluminum Sama rium, AlSm

2

Structure

Orthorhombic , Pnma(62), Z = 4, isostructural

with Ni2Si and AIH02 , from powder data,

[Buschow and van der Goot, 1971]

.

Atom positions

From geometric considerations, the atomic

positions used were those for AIH02 . All

atoms were located in positions 4(c).

Lattice constants

a = 6.654 A

b = 5.193

c = 9.632

(published value for c was 9.631 A [Buschow

and van der Goot, 1971]

)

o CD cell: a = 6.654 A, b = 9.632, c = 5.193,

sp. gp. Pnam(62) ; a/b = 0.6908; c/b = 0.5391

Volume „ 332.8 A

3

Density

(calculated) 6.540 g/cm 3

Thermal parameters

Isotropic: samarium B = 0.5; aluminum

B = 1.0

Scattering factors

Al° [International Tables, 1962]

Sm° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

y = 0.180 x 10-3

References

Buschow, K.H.J. and van der Goot, A. S. (1971). J. Less-Common Metals 24_, 117.

Cromer, D. T. and Mann, J. B. (1968) . Acta

Crystallogr. A24 , 321.

International Tables for X-ray Crystallo - graphy III (1962) . (The Kynoch Press,

Birmingham, England) p. 202.

86

Calculated Pattern (Peak heights)

d(A) I hkJl 20(°) 0 A = 1.540598A

5.4 74 1A 1 U A

«ID*AC «lbQ

4*813 1A 0 AV Ap AO* 1 A AP**A 4 • 567 A 9 0 A

1A

1 Q A O 3.90

1

I A p a a • ro 3.767 45 I 1 1 23.60

3.119 1

11 Ap a9 Qo* AOUA 2.892 1 wn •aO in oa 2.801 2 1A AU Jl * Va

2.731 1A nnU U 0 A 2.690 75 2 1 1 33.28

45 0 A

rvU J **• • DA

1

1A a "3 c= CE A 2 . 421 A Ap Or • 1U

2.310 1 n 2

a 3 a Q-C O O • tO

2.264 5 0 4 39.78

2.161 3 aw A H A • f O

2.075 C= 1 A A

1 .995 1 3 1A A

Afi^ A P

1 .951 C 2 A A* A£ _ CO

1 .932 10 2 3 47.00

1.884 2 0 2 ap Ap AHotA CDPA

1 . 850 5 1 V AO.a7 pn • C\i

1 .825 3 0 3 49 • 94

1.806 I 0 A1 5

1 .743 5 1 1 5 52.46

1 .726 2 OA

*a 3J* U£

A . 9 V f 1 Ap A*» O *9 • OO

A • O D * A V 3 Ap A O O • cO

X . O S A cO 1 A DO* Of

1 .639 5 0 1 56.06

X • O «> C 3 Va •*A cDO • 0*r -a a

1 0

A aCO Or* JO

A • sj 0 r c0 2

1A C DOA A • I/OA

A • «J O -J 9

a Ap co. DO* pa

1.573 1 0 2 58.66

& * %P onCw 3 A A c q "a A

c0 2

a u 0U1

* • 3 A ** q

a aO A A 7A

1

1 *oP 110A A u c O A AOA*1 AOOA

1 .505 10 4 1 24- 61*58

1 A Q A A ** V ** 1 a 1 1 O £.0£O AA • Oo

1

1 • AQC ** OD 11 1 O AO0£ • AO*»0

X a a«J> AO O O A A • OO

A

1 .AAA. **r *rO 11 u

aCO 0A A "a 0 ** • JO

1 .421 1 4 1 3 65.66

1.400 5 4 2 0 + 66.74

1 .393 1 2 1 6 67.16

1 .386 5 4 2 1 67.52

1 .383 5 3 2 4 67.72

1 .375 1 1 3 4 68. 12

1 .366 1 0 2 6 68.68

1 .347 1 1 0 7 69.74

1.345 1 4 2 2 69.88
Aluminum Samarium, A1Sm

2

- (continued)

Calculated Pattern (Integrated)

o O d (A) I hkX. 20(°) 0 d (A) I hk£ 20 (°)

„ A = 1.540598A X = 1.540598A

5.475 1 1 0 1 16. 18 1 .507 10 1 2 5 61 .48

4.816 1 0 0 2 18.41 1 .505 10 4 1 2 61 .58

4.571 20 0 1 1 19.40 1 .495 1 0 1 1 6 62.05

3 .901 25 1 0 2 22.78 1 .493 1 3 2 3 62. 12

3.768 55 1 1 1 23. 59 1 .485 1 1 3 3 62. 48

3.119 45 1 1 2 28.59 1 .477 1 4 0 3 62.87

2.892 20 1 0 3 30.90 1 .446 1 2 0 6 64.39

2.801 35 2 1 0 31.92 1.421 5 4 1 3 65 .67

2.737 50 2 0 2 32.69 1 .403 1 2 2 5 66.61

2.731 1 00 0 1 3 32.77 1.401 5 4 2 0 66.73

2.690 95 2 1 1 33.28 1.401 1 3 1 5 66.74

2.596 60 0 2 0 34.52 1 .393 5 2 1 6 67.15

2 .526 10 1 1 3 35.50 1 .386 5 4 2 1 67 . 52

2.422 1 2 1 2 37. 10 1 .381 5 3 2 4 67 .78

2.310 1 5 2 0 3 38.95 1 .375 1 1 3 4 68. 13

2.264 10 1 0 4 39.78 1 .365 5 0 2 6 68.69

2. 162 1 0 1 2 2 41 . 75 1.347 1 1 0 7 69.73

2.161 1 5 3 0 1 41 .76 1 .345 1 4 2 2 69 . 88

2.111 1 2 1 3 42. 81

2.076 5 1 1 4 43.57

1 .995 5 3 1 1 45.41

1 .951 5 2 0 4 46.52

1 .932 1 0 1 2 3 4 7. 00

1 .884 30 2 2 2 48. 27

1 .878 1 3 1 2 48.42

1.850 1 0 1 0 5 49.20

1 .825 1 3 0 3 49.94

1 .806 1 0 1 5 50.49

1 . 743 5 1 1 5 52.45

1 .726 1 5 2 2 3 53.01

1.707 5 1 2 4 53. 66

1.704 1 0 3 1 53.76

1 .667 1 2 0 5 55. 04

1 .663 5 4 0 0 55.17

1 .66 1 10 3 2 1 55.25

1.650 5 1 3 1 55.64

1.639 5 4 0 1 56. 06

1 .631 5 3 0 4 56.35

1.605 5 0 0 6 57.35

1 . 587 5 2 1 5 58.06

1 .584 1 4 1 0 58. 19

1.582 5 1 3 2 58.27

1 . 572 1 4 0 2 58.67

1 .563 5 4 1 1 59. 05

1 .561 5 1 0 6 59.16

1 .560 5 2 2 4 59.20

1 .556 25 3 1 4 59.33

1 .536 5 2 3 riU f\ (\ OO

1 .524 1 5 0 3 3 60.74

1.516 15 2 3 1 61 . 06

87
Aluminum Samarium, AlSm

3

Structure Calculated Pattern (Peak heights)

Cubic, Pm3m(221), Z = 1, isostructural with AuCu 3, 0 AlCe3 and AlLa 3 from powder data [Iandelli, 1959]. r) (A) x hk£

— -i S40S9RA

Atom positions

1(a) 1 aluminum

3(c) 3 samarium 4.897 20 1 0 0 18.10

3 .464 20 1 1 0 25.70

Lattice constant 0 2 .829 1 00 1 1 1 31 .60

a = 4.901 A [Iandelli, 1959] 2.451 50 2 0 0 36.64

2.191 1

0

2 1 0 41*16

Volume 0 117.7 A

3 2 .001 5 2 1 1 45. 28

1 .732 30 2 2 0 52* 80

Density 1 .634 5 2 2 1 + 56*26

(calculated) 6.743 g/cm 3

1 .550 5 3 1 0 59 .60

1 .478 30 3 1 1 62. 84

Thermal parameters

Isotropic: aluminum B = 1.0, samarium B = 0.5 1.415 10 2 2 2 65.98

1 .359 1 2 0 69. 04

Scattering factors 1.310 5 3 2 1 72 . 04

Al° [Cromer and Mann, 1968] 1 .225 5 4 0 0 77.90

Sm° [International Tables, 1974] 1 .1 89 1 3 2 z* 80.78

Scale factor (integrated intensities) 1 .1 55 1 4 1 I* 83.64

Y = 0.737 x 10 3 1 .1 24 1 0 3 3 1 86*48

1 .096 1

0

4 2 0 89* 32

References 1 .069 1 4 2 1 92* 16

Cromer, D.T. and Mann, J.B. (1968). Acta Crystal- 1 .000 10 4 2 2 1 00*70

logr. A24, 321.

Iandelli, A. (1959). Physical Chemistry of .980 1 4 3 0+ 103*60

Metallic Solutions and Intermetallic Compounds, .96

1

1 4 3 1 + 106 • 54

Vol. 1. (HMSO, London), 3F. p. 2. .943 1 0 5 1 1 + 1 09* 50

International Tables for X-ray Crystallography, .910 1 4 3 2+ 1 15*64

IV (1974). (The Kynoch Press, Birmingham, Eng.), .695 1 5 2 1 1 1 8* 82

p. 100.

.866 5 4 4 0 125.52

• 853 1 4 4 1 + 129.08

• 841 1 4 3 3+ 132.82

• 828 IS 5 3 1 136.82

.817 10 4 2* 141 . 14

.795 1 5 3 2* 151 .34

88
Aluminum Samarium, AlSm

3

- (continued)

Calculated Pattern (Integrated)

0 a (a) I hkJ> 20(°) o = 1.540598A

4.901 20 1 0 0 18.09

3.466 15 1 1 0 25.69

2.630 100 1 1 1 31 .59

2.451 50 2 o 0 36.64

o too i ft 2 I

ft •H • 13

2.001 5 2 1 1 45.29

I .733 35 2 2 0 52.79

1 .634 1 3 o 0 56.27

1 .634 5 2 2 1 56.27

1 C C ft 1 .SOU 3 1

ft J7i OA

1 .478 40 3 1 1 62.84

1 .415 10 2 2 2 65.96

1 .359 1 3 2 0 69.04

1.310 5 3 2 1 72.04

4 0 ft f » . » 1

1 .189 l 4 1 0 80.79

1 .189 l 3 2 2 80.79

1 .155 l 4 1 1 83.64

1.124 15 3 3 1 86.49

1i . noA uvo i <s; 1 o 4 2 ft

1 .069 i 4 2 1 92. 15

1.045 i 3 3 2 94.99

1 .000 10 4 2 2 100.70

• 980 1 4 3 0 103.60

11 4 3

«1

.961 1 5 1 0 106.53

.943 10 5 1 1 109.51

.943 5 3 3 3 109.51

.910 1 5 2 0 1 15.64

1 4 3 c. lie: A.A

.895 1 5 2 1 118.83

• 866 5 4 4 0 125.52

• 853 1 5 2 2 129.08

.853 1 4 4 1 129.08

OA 1 • OA 1 1 5 3 ft loci OO

.841 1 4 3 3 132.83

.626 25 5 3 1 136.82

.817 IS 4 4 2 141.13

.817 5 6 0 0 141.13

• 806 1 6 1 0 145.90

.795 5 5 3 2 151.33

.795 1 6 1 1 151 .33

89
Aluminum Samarium, A! Sm

Structure

Cubic, Fd3m(227) , Z = 8, a Laves phase, isostructural with Cu2Mg [Harris et al., 1965].

Atom positions

8(a) 8 samarium

16(d) 16 aluminum

origin at 43m [ibid.

]

Lattice constant

a = 7.9423 A

(published value: 7.9258 kX [ibid.])

Volume 0 501.00 A

3

Density

(calculated) 5.418 g/cm 3

Thermal parameters

Isotropic: aluminum B = 1.0, samarium B = 0.5.

Scattering factors

Al° [Cromer and Mann, 1968]

Sm° [International Tables, 1974]

Scale factor (integrated intensities)

Y = 0.583 x 10~ 3

References

Cromer, D. T. and Mann, J. B. (1968) . Acta

Crystallogr. A24 , 321.

Harris, I. R. , Mansey, R. C. and Raynor, G. V. (1965). J. Less-Common Metals % 270.

International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham,

Eng.) p. 100.

Calculated Pattern (Peak heights)

d(A) I hkS, 2G(°) „ A = 1.540598A

4 .581 70 1 1 1 19.36

2.8083 100 2 2 0 31.84

2.3939 95 3 1 1 37.54

2.2929 5 2 2 2 39.26

1 .9853 5 4 0 0 45.66

1.8220 15 3 3 1 50.02

1 .6211 30 4 2 2 56.74

1 .5286 25 5 1 1* 60.52

1 .4042 .15 4 4 0 66 .54

1 .3426 10 5 3 1 70. 02

1 .2557 1 0 6 2 0 75.68

1 .21 13 10 5 3 3 78.98

1.1974 1 6 2 2 80. 08

1 .1463 1 4 4 4 84.44

1. 1121 5 7 1 1 + 87.68

1 .0614 15 6 4 2 93. 06

1 .0339 15 7 3 1+ 96.32

.9927 1 8 0 0 101 .78

.9703 1 7 3 3 105.10

.9360 10 8 2 2+ 1 10.76

0 a (A) ±

Kir 0 20 ( ) 0 A = ± . D40598A

.9171 10 7 5 1 + 1 1 4 . 26

.8879 5 8 4 0 120.34

.8718 5 7 5 3+ 124. 16

.8467 5 6 6 4 130 .96

.8326 5 9 3 1 135.40

.8106 5 8 4 4 143.72

.7982 5 7 5 5+ 149.60

.7788 15 8 6 2* 163. 04

Calculated Pattern (Integrated)

o d(A) I 20(°) „ A = 1.540598A

4.585 60 1 1 1 19.34

2.8080 1 00 2 2 0 31 .84

2.3947 1 00 3 1 1 37.53

2.2927 5 2 2 2 39.26

1 .9856 10 4 0 0 45. 65

1 .8221 15 3 3 1 50 .02

1 .6212 35 4 2 2 56.74

1 .5285 20 5 1 1 60.52

1.5285 5 3 3 3 6 0.52

1 .4040 20 4 4 0 66 .55

1 .3425 10 5 3 1 70.03

1.2558 15 6 2 0 75.67

1 .21 12 10 5 3 3 78.99

1 .1973 1 6 2 2 80.08

1.1464 1 4 4 4 84.43

1.1121 5 5 5 1 8 7.68

1.1 121 5 7 1 1 87.68

1.0613 15 6 4 2 93.07

1.0340 10 7 3 1 96.31

1 .0340 5 5 5 3 96.31

.9928 e 8 0 0 1 0 1 . 77

.9703 1 7 3 3 105. 10

.9360 5 8 2 2 110.76

.9360 5 6 6 0 110.76

.9171 10 7 5 1 1 1 4 . 27

.9171 1 5 5 5 114.27

.8880 5 8 4 0 120.33

.8718 5 9 1 1 124. 16

.8718 5 7 5 3 124. 16

.8467 10 6 6 4 130.96

.8326 15 9 3 1 135.40

.8106 20 8 4 4 143.71

.7982 5 7 7 1 149.60

.7982 5 9 3 3 149.60

.7982 5 7 5 5 149. 60

.7788 25 10 2 0 163.05

.7788 45 8 6 2 163.05
Aluminum Samarium, Al

3 Sm

Structure

Hexagonal, P63/mmc (194) , Z = 2, isostructural

with Ni3Sn and Mg3Cd [Buschow and van Vucht,

1965]. It is unstable above 1055° [ibid.].

Atom positions

2(c) 2 samarium

6(h) 6 aluminum with x = 0.857, y = 0.714

These are the positions given by Murray [1956]

for Al3Th; the parameters were modified slightly because of the substitution of Sm for Th.

Lattice constants

a = 6.380(3) A

c = 4.597(4) [Buschow and van Vucht, 1965]

c/a = 0.7205

Volume „ 162.1 A

3

Density

(calculated) 4.740 g/cm 3

Thermal parameters

Isotropic: aluminum B = 0.75; samarium B = 1.0

Scattering factors

Al° Sm° [International Tables, 1962]

Scale factor (integrated intensities)

Y = 0.461 x 10" 3

References

Buschow, K.H.J, and van Vucht, J.H.N. (1965) . Philips Res. Rep. 2£, 15.

International Tables for X-ray Crystallography

III (1962) . (The Kynoch Press, Birmingham,

England) pp. 202, 211.

Murray, J.R. (1956). J. Inst. Metals 84, 1663.

Calculated Pattern (Peak heights)

d(A) I hk£ 20 (°) A = 1.540598A

5.521 25 1 0 0 16.04

3.534 100 1 0 1 25. 18

3.169 50 1 1 0 27.96

2.763 25 2 0 0 32.38

2.367 90 2 0 1 37.98

2.299 20 0 0 2 39. 16

2.122 5 1 0 2 42.56

2.088 10 2 1 0 43.30

1.901 20 2 1 1 47.80

1 .865 15 1 1 2 48.80

1 .842 5 3 0 0 49.44

1.767 10 2 0 2 51 .70

1 .710 1 3 0 1 53.56

1.595 1 5 2 2 0 57.76

1 .546 10 2 1 2 59.78

d(A) I 20 (°) 0 A = 1.540598A

1 .532 1 3 1 0 60.36

1 .476 c—> ia n\j -a 1.454 15 3 1 i 64.00

1 .437 5 3 0 2 64.82

1.381 1 4 0 0 67.76

1.340 10 2 0 3 70. 18

1 .323 A V *»A V

1

ft f 1 • 1 .311 10 2 2 2 72.00

1.275 1 3 1 2 74.34

1 .236 5 2 1 3 77. 14

1.222 5 3 2 1 78. 16

1 .206 5 4 4 \j 7Q _ A p

1 .184 1 4 0 2 81 . 18

1 . 149 1 0 0 4 84.18

1 .105 1 5 0 0 88.38

1.084 5 3 1 3 90.62

1 .081 A1 7U4 CO

1.074 1 5 0 1 91.60

1 .068 5 4 1 2 92.34

1.063 1 3 3 0 92.84

1 .061 1 2 0 4 93. 10

1 .044 A

i A"» n\f

1 .026 5 4 0 3 97.32

1.018 5 4 2 1 98.32

1 .007 1 2 1 4 99.82

.996 1 c 0 2 101.32

.992 5 1 g . V A . .977 5 3 2 3 104. 12

.975 1 3 0 4 104.40

.970 5 5 1 1 105.14

.965 5 3 3 2 105.92

.951 1 4 2 2 108.24

.932 5 2 2 4 11 1 .40

.QOI 11 KJ U f\\S 1 1 Ji 0*r .QIQ . A

1A

1 A** 1 1 Jt 0£

.911 l 5 i 2 1 1 5 . 44

• 908 l

-j J

lie; QQ

.907 l 1 0 5 116.28

.691 l 4 J 1 1 19.64

91
Aluminum Samarium, Al

3 Sm - (continued)

Calculated Pattern (Integrated)

d(A) hkJ> 20 (°) „ X = 1.540598A

o *o <tO t O 1 u I

1 AO 4 a "a

» Oo

3.534 100 1 0 1 25.> 18

3. 190 50 1 1 0 27,>95

O 7 A. "3 £9 O<c A O <£ t JO-3 a 2 • 36

8

0 A0 1 Q7

0 Odd £ (J 0

A 0<& jya 0 *1 lO

2*122 5 1 0 2 42< 57

2*088 15 2 1 0 43* 29

1*901 26 1 1 «* 7

1 o865 2 0 1 1 2 4 8

t a a 0 A A AC

1 .767 10 2 0 2 51..69

1 .7 10 1 3 0 1 53 .56

1 C,QK 1 • O 7!) O£. 0& A Or* 7<.

1 • 5 46 1 a 11 <c Dy» / O

11 OOc CTO 1 1 A 0 u > JO

1.477 5 1 0 3 62..89

1.454 15 3 1 1 63..99

1 A 77 a Au

Q<C A A 1 OcL

1 "3(11 11 A*» A A<J 1 fy

1 "3 A A l b £ A f (J « 1 .323 10 4 0 1 71. 22

1*310 15 2 2 2 72. 01

i a0 1

"7 A "a *a

1 0 "a c 5 <c 1

ai T f <> 1 b

1 0 0 0 1 A X u

-a 11 r O 1> to

1 .206 5 4 1 0 79 .42

1 . 184 5 4 0 2 81 .. 18

1.1 49 1 0 0 4 OHO A I» 1 7

1.105 1 O 0 Oul> jy

1.0 84 5 3 1 3 9 0

> 62

1.081 5 1 1 4 90<,87

1 .074 1 5 0 1 91< 60

1.0 68 5 4 1 2 92

.

1 33

1 .063 1 3 3 0 92.> 84

1.061 1 2 0 4 93.> 10

1.044 1 4 2 0 95..07

1 .026 5 4 0 3 97,.32

1.0 16 1

0

4 2 1 98.> 3

1

1.007 1 2 1 4 99

,

82

.996 1 5 0 2 10 1. 33

• 992 1 5 1 0 101. 83

.977 5 3 2 3 104..12

.975 1 3 0 4 104. 38

.970 5 5 1 1 105. 14

.965 5 3 3 2 105..91

.951 1 4 2 2 108. 24

.932 5 2 2 4 11 1. 41

.9 21 1 6 0 0 1 13. 54

.9 19 1 3 1 4 1 13. 82

0 d (A) I 20(°) 0 X = 1.540598A

.91 1 1 5 1 2 115.45

.908 1 4 3 0 1 16.00

.907 1 1 0 5 1 1 6 . 28

.896 1 5 0 3 1 1 8 . 50

.891 5 4 3 1 119.63

92
Aluminum Technetium, Al, Tc

6

Structure

Orthorhombic, Ccmm(63), Z = 4, isostructural with

AlgMn. The structure was determined by Wilkinson

[1967].

Atom positions

4(c) 4 technetium

8(e) 8 aluminum (1), y = 0.3257

8(f) 8 aluminum (2), x 2 = .1338, z 2 = .1030

8(g) 8 aluminum (3), x 3 = .2880, y 3 = .3180,

z 3 = .25

[Wilkinson, 1978, private communication]

Lattice constants

a = 6.5948(9) A

b = 7.629(9)

c = 9.0016(11)

o (published values: a = 6.5944(9)A, b = 7.629(9),

c = 9.0011(11) [Wilkinson, 1967]).

CD cell: a = 7.629(9); b = 9.0016(11);

c = 6.5948(9); a/b = 0.8475; c/b = 0.7326; sp. gp. Bmmb(63)

.

Volume „ 452.89 A

3

Density

(calculated) 3.826 g/cm 3

Thermal parameters

Isotropic: aluminum B = 1.0, technetium B = 0.5

Scattering factors

Al°, Tc° [Cromer and Mann, 1968]

Scale factors (integrated intensities)

Y = 0.330 x 10~ 3 I/I , (calculated) 1.97 corundum

References

Cromer, D.T. and Mann, J.B. (1968). Acta Crystallogr. A24 , 321.

Wilkinson, C. (1967). Acta Crystallogr. 22^, 924.

Calculated Pattern (Peak heights)

o d (A) I hkJ.

\ = 1 . 54059

4.98 1 00 1 1 0 17.78

4 .50 45 0 0 2 19.72

4*36 21 1 1 1 20.34

3*81 30 o 2 0 23. 32

3*341 63 1 1 2 26.66

3.297 21 2 0 0 27.02

3*095 9 2 0 1 28. 82

2.910 24 0 2 2 30.70

2.572 5 1 1 3 34. 86

2.494 14 2 2 0 35.98

2.372 1 1 3 0 37.90

2*294 35 1 3 1 39*24

2*250 21 0 0 4 40* 04

2*219 25 2 0 3 40.62

2*181 62 2 2 2 4 1 • 36

2.112 32 3 1 0 42.78

2.099 75 1 3 2 43.06

2.051 66 1 1 4 44. 12

1 .918 14 2 2 3 47.36

1 .913 12 3 1 2 47.48

1 .907 1 1 0 4 0 47.64

1 .859 9 2 0 4*4- 48*96

1 .756 6 0 4 2 52*04

1 .727 5 3 1 3 52*98

1 .671 9 2 2 4 54*90

1.651 3 2 4 0 55. 64

1 .649 3 4 0 0 55.70

1 .633 9 1 3 4* 56.30

1 .622 2 4 0 1 56.72

1 .580 3 2 0 5 58.36

1 .560 5 3 3 2 59.18

1.550 10 2 4 2 59.60

1.540 4 3 1 4 60.02

1.513 1 4 2 0 61 .20

1 .500 4 0 0 6 61.78

1.493 11 4 2 1 62. 14

1 .489 7 1 5 0 62.32

1 .460 1 2 2 5 63.70

1 .446 6 2 4 3 64.36

1 .434 6 1 3 5+ 64.96

1*412

1 .396

1 .370

1 .351

1 .337

2

5

4

5

1

10

3

4

3

S

2

12

3

2

6

5

3

4

66. 14

66.98

68.42

69.52

70.34

1 .330 8 4 0 4+ 70.78

1 .286 9 2 2 6+ 73.62

1 .271 6 0 6 0 74.58

1 .268 9 1 3 6 74.80

1 .253 6 3 5 0 75.84

93
Aluminum Technetium, Al Tc - (continued)

6

o d(A) I hkS. 2G(°) 0 A = 1. 540598A

1 .245 2 1 1 7 76.44

1 .240 10 1 5 4+ 76.78

1 .236 5 4 1 77 .14

i o *5 "a 4•ao 1 6+ 78. 06

1 Z 5+ 78. 56

1 .207 1 3 5 2 79.28

1 .202 2 4 4 2 79.72

1 . 193 5 5 1 3 60. 46

1.1 86 1 2 6 0 80.98

1.1 79 3 0 4 6 81. 58

1 • 176 2 2 6 1 81 . 82

1.161 3 5 3 1 83. 12

1 .158 5 4 2 5 8 3.36

1 .157 . 3 3 5 3 83.52

1 .152 2 4 4 3 fi^.«4

Calculated Pattern (Integrated)

o d(A) i hk£ 20(°) „ A = 1. 540598A

4.99 100 1 1 0 1 7.76

4.50 45 0 0 2 19.71

4 .36 21 1 1 1 20.33

3.81 32 0 2 0 23.30

3.342 68 1 1 2 26.65

3 .297 2

1

2 0 o 27. 02

3.096 10 2 0 1 28.81

2.910 27 0 2 2 30.70

2.571 5 1 1 3 34.86

2.495 16 2 2 0 35.97

2.373 1 1 3 0 37.89

2.294 41 1 3 1 39.23

2.250 25 0 0 4 40.03

2.219 29 2 0 3 40.62

2.182 75 2 2 2 41 .35

2.112 34 3 1 0 42.77

2.099 88 1 3 2 43.06

2.056 34 3 1 1 44. 00

2.051 59 1 1 4 44. 11

1 .918 17 2 2 3 47.35

1 .912 5 3 1 2 47.51

1 .907 9 0 4 0 47.64

1 .861 3 1 3 3 48.90

1 .859 9 2 0 4 48.96

1 .756 8 0 4 2 52.04

1 .727 6 3 1 3 52.97

1 .671 1 1 2 2 4 54.90

1 .651 3 2 4 0 55.62

1 .649 2 4 0 0 55.71

1 .635 4 3 3 1 56.20

o d (A) I nKx- ir\ i o \ 20 ( ) o A = l.D40by8A

1.633 10 1 3 4 56.30

1 .622 2 4 0 1 56.72

1 .580 4 2 o 5 58. 35

1 .560 6 3 3 2 59. 18

1 .550 13 2 4 2 59 . 60

1 .540 5 3 1 4 60.02

1.513 2 4 2 0 61.19

1 .500 5 0 0 6 61 .79

1 .492 14 4 2 1 62. 15

1 .487 4 1 5 0 62 • 42

1 .460 2 2 2 5 63.69

1 .446 8 2 4 3 64.35

1 .437 1 1 1 6 64. 84

1 .434 4 4 2 2 64.96

1 .434 4 1 3 5 64 • 97

1 .412 3 1 5 2 66. 15

1 .396 7 0 2 6 66.97

1 .370 5 3 1 5 68.41

1 .351 7 4 2 3 69.51

1 .337 2 3 3 4 70.33

1.332 1 1 5 3 70.66

1 .331 4 2 4 4 70.71

1 .330 8 4 0 4 70.79

1 .286 2 5 1 1 73.57

1 .286 1

1

2 2 6 73. 62

1 .272 8 0 6 0 74.58

1 .268 9 1 3 6 74.81

1 .253 7 3 5 0 75. 84

1 .245 I 1 1 7 76.43

1 .24

1

7 3 5 1 76.70

1 .240 1 1 1 5 4 76.78

1 .235 5 4 4 1 77.14

1 .224 I 0 6 2 78.03

1 .223 3 3 1 6 78. 07

1.217 1 2 4 5 78.55

1 .208 1 3 5 2 79.28

1 .202 2 4 4 2 79.71

1.1 93 7 5 1 3 80. 47

1.186 2 2 6 0 80.98

1.1 79 4 0 4 6 81 .57

1.176 1 2 6 1 81 .83

1 .161 3 5 3 1 83.13

1 .158 5 4 2 5 83.36

1 .157 2 3 5 3 83.52

1 .152 3 4 4 3 83.95

94
Aluminum Terbium, A^Tb

Structure

Cubic, Fd3m(227), Z = 8, a Laves phase, isostructural with Cu£Mg [Harris et al. , 1965]

.

Atom positions

8(a) 8 terbium

16(d) 16 aluminum

origin at 43m [ibid.]

Lattice constant

a = 7.8658 A

(published value: 7.8495 kX [ibid.])

d(A) I hkJi. A

20(°) „ = 1.540598A

• 9082 1

0

7 5 1 + 1 16.02

.8795 5 8 4 0 122.30

.8634 5 7 5 3+ 126.30

.8385 5 6 4 133. 46

.8 246 5 9 3 1 138.20

.8028 10 8 4 4 147.28

.7905 5 7 5 5+ 154.02

Volume 0 486.66 A

;

Density

(calculated) 5.811 g/cm 3

Thermal parameters

Isotropic: aluminum B = 1.0; terbium B = 0.5.

Scattering factors

Al° [Cromer and Mann, 1968]

Tb° [International Tables, 1974]

Scale factor (integrated intensities)

Y = 0.892 x 10" 3

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24 , 321.

Harris, I. R. , Mansey, R. C. and Raynor, G. V. (1965). J. Less-Common Metals 9>, 270.

International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham,

Eng.) p. 101.

Calculated Pattern (Peak heights)

d(A) I hkJi. 20(°) 0 X = 1.540598A

4.539 70 1 1 1 19.54

2.781

1

1 00 2 2 0 32. 16

2.3708 95 3 1 1 37.92

2.2707 5 2 2 2 39.66

1 .9666 10 4 0 0 46.12

1 .8045 15 3 3 1 50.54

1 .6056 30 4 2 2 57.34

1 .5137 25 5 1 1«- 61 . 18

1 .3905 15 4 4 0 67.28

1 .3294 1 0 5 3 1 70.82

1.2437 10 6 2 0 76.54

1 .1996 10 5 3 3 79.90

1 . 1858 1 6 2 2 81.02

1 .1352 1 4 4 4 85.46

1 .1013 5 7 1 1 + 88.76

1.0510 15 6 4 2 94.26

1.0241 15 7 3 1 + 97.56

.9832 1 8 0 0 103.16

.9610 1 7 3 3 106.56

.9270 1 0 8 2 2* 112.40

Calculated Pattern (Integrated)

d(A) hkS. 20(°) 0 1. 540598A

4 .541 65 1 I I 19.53

2.7810 100 2 2 0 32. 16

2.3716 95 3 1 1 37.91

2.2707 5 2 2 2 39.66

1 .9665 1

0

4 0 0 46. 12

1 .8045 1 5 3 3 I 50 • 54

1 .60 56 35 4 2 2 57.34

1 .5138 20 5 1 1 61.18

1.5138 5 3 3 3 61.18

1 .3905 20 4 4 o 67. 28

i a 5 3 70 • 81

x1 «P437 * " -J ' 1 5 2 o 76 • 54

1 .1995 10 5 3 3 79.91

1. 1858 1 6 2 2 81 .02

1 .1353 1 4 4 4 85.45

1.1014 5 5 5 1 88.75

1.1014 5 7 1 1 88.75

1 .051

1

20 6 4 2 94.25

1 .0240 10 7 3 1 97.57

1.0240 5 5 5 3 97.57

.9832 5 8 0 0 103.15

.9610 5 7 3 3 106.57

.9270 10 8 2 2 112.40

.9270 5 6 6 0 112.40

.9083 10 7 5 1 1 16.01

.9083 1 5 5 5 1 16. 01

.6794 5 8 4 0 122.31

.8634 5 7 5 3 126.30

.8634 5 9 1 1 126. 30

.8385 1 0 6 6 4 133.46

.8246 15 9 3 1 138.20

.8028 20 8 4 4 147.28

.7905 5 7 7 1 154. 01

.7905 5 9 3 3 154. 01

.7905 5 7 5 5 154.01

95
Aluminum Terbi urn, Al

2 Tb

3

Structure

Tetragonal, P42nm (102), Z = 4, isostructural

with Al 2 Gd3, from powder data [Buschow, 1965]

.

Baenziger and Hegenbarth [1964] determined the

structure for Al 2 Gd3.

Atom positions

4(c) 4 aluminum (1) 4(c) 4 aluminum (2) 4(c) 4 terbium (1) 4(c) 4 terbium(2)

4(b) 4 terbium (3)

Information on atomic position parameters was not

available. From considerations of atomic size,

the parameters for Al 2 Gd3 were used instead.

Lattice constants

a = 8.255 A

c = 7.568 [Buschow, 1965]

c/a = 0.9168

Volume

515.7 g/cm 3

Density

(calculated) 6.836 g/cm 3

Thermal parameters

Isotropic: aluminum B = 1.97; terbium (1) B = 1.55;

terbium (2) B = 1.65; terbium (3) B = 1.75

Scattering factors

Al° [International Tables, 1962]

Tb° [International Tables, 1974]

Scale factor (integrated intensities)

Y = 0.436 x

10~ 3

References

Baenziger, N.C. and Hegenbarth, J. J., Jr. (1964)

Acta Crystallogr. 17_, 620.

Buschow, K. H. J. (1965) . J. Less-Common Metals

8_, 209.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham, Eng.)

p. 202.

International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham, Eng.)

p. 101.

Calculated Pattern (Peak heights)

o d(A) I hk£ 20(°) „ X = 1.540598A

— • vJ :J £L 1 o 1 i Aw

5 ,576 «S 1 V A I 3*00

4 .61 9 5 1 1 1A I 7 • C W

3*783 5 0 p 3.690 55 2 1 0 24. 10

3.1 75 50 1 1A p P A Afl 2.917 40 2 O o art _ ftp

2.790 i fin 2 aV p 2 .723 1 O 2 p 1A 2.642 75 2 1 2 33*90

2.611 65 3 A Q

2 . 468 3 1A A c 1 UA w"a S7 _ p*

O.Tift ts 1

tA a•9 a Q _ AA

2.311 5 2 2 2 38.94

2.290 1 3 p o 2.191 Ai 3 2 1 41.1ft

2 .148 | 3 2 4 2.02

2.002 1 5 4 I o 45.26

1 .946 1 3 3 0 . 46.64

1 .936 5 4 i 46 . 90

1 .908 iA 2 p 3 47.6?

I » O JC A V 0 AV 4 Aft. OA

i1 .AAn • OO V tA 3 UA "a 1*846 5 4 2 0 49.34

1 ft 1 2 A V 4 Aw p+ en.3?

1 #>800 I 1 \ 4 50 .68

1 »770 A -~> 4 A 2 51. 60

1 «73 1 20 3 3 2 52. 86

1 .695 1 3 2 3 54.06

1 • O O -O A V 2 iA 54 . 46

A • V 9 7 4 2 p 55. 74

A «0 1 7 5 A Aw

C00 OA . 0*+

1 All A U 4 *a<j A * Of. v*.

1 .567 10 2 2 4 58.06

A • O O O A V 5 1

11 I m ^ DO 4 A a 58 . 84

A 3 3 a 60 . 00

1.532 15 3 1 4 60.38

1 .513 1 4 3 2 61.20

1.502 5 5 2 1 61.70

1 .488 10 5 1 2 62.34

1 .465 1 1 1 5 63.44

1 .459 5 4 4 0 63.72
Aluminum Terbium, Al

2 Tb

3

- (continued)

Calculated Pattern (Integrated)

o a (a) I hk£

A

20 ( ) o

1 C A act no T\

5 .837 10 1 1 0 15. 17

5.578 5 1 0 1 1 5. 87

4.622 5 1 1 1 19. 19

3.784 5 0 0 2 23.49

3.692 50 2 1 0 24.09

3. 1 75 45 1 1 2 28.08

2.9 19 40 2 2 0 30.61

2*789 1 00 2 0 2 32. 06

2.723 10 2 2 1 32. 86

2.642 75 2 1 2 33.90

2.610 60 3 1 0 34.32

" 2.586 1 3 0 1 34.66

2.468 25 3 1 1 36.38

2 .41 3 5 1 0 3 37.24

2.316 5 1 1 3 38.86

2.31

1

1 2 2 2 38.94

2.290 1 3 2 0 39.32

2.191 1 3 2 1 41.16

2.1 49 1 3 1 2 42.01

2.002 15 4 1 0 45.26

1 .946 1 3 3 0 46.64

1 .936 5 4 1 1 46.90

1 .909 1 2 2 3 47.61

1.892 1 5 0 0 4 48.05

1.859 1 3 0 3 48.94

1 .846 5 4 2 0 49.33

1.814 5 3 1 3 50. 25

1.812 5 4 0 2 50.32

1 .800 1 1 1 4 50.68

1 .770 15 4 1 2 51.61

1.730 25 3 3 2 52. 87

1 .720 1 2 0 4 53.21

1 .695 1 3 2 3 54.05

1 .684 10 2 1 4 54.45

1 .659 10 4 2 2 55.33

1 .6 19 5 5 1 0 56*82

1 .613 1 5 0 1 57. 05

1 .6 1 3 5 4 3 1 57. 05

1 .588 1 0 2 2 4 58. 05

1 .583 5 5 1 1 58.23

1 .568 5 4 1 3 58.84

1.541 1 3 3 3 60.00

; 1.533 1 5 2 0 60.33

1 .532 15 3 1 4 60.37

1.513 1 4 3 2 61. 20

1.502 5 5 2 1 61.69

1 .488 10 5 1 2 62.33

1 .465 1 1 1 5 63.44

1 .459 5 4 4 0 63.72

97
Aluminum Thorium Uranium, Al ThU

6

Structure

Hexagonal, P63/mmc (194) , Z = 1, isostructural

with Al3Th and Ni3Sn, from powder data [van

Vucht, 1966]

.

Atom positions

2(c) 1 thorium and 1 uranium

6(h) 6 aluminum, with x = 0.857

From geometric considerations, the atomic

positions used were those of Al 3 Th , given

by Murray [1956] , slightly modified.

Lattice constants

a = 6.43 A

c = 4.61 [van Vucht, 1966]

c/a = 0.7170

Volume 0 165.1 A

3

Density

(calculated) 6.36 g/cm 3

Thermal parameters

Isotropic: aluminum B = 1.0; thorium, uranium

B = 0.75

Scattering factors

Al°, Th°, U° [International Tables, 1962]

Scale factor (integrated intensities)

Y = 1.843 x 10~ 3

References

International Tables for X-ray Crystallography

III (1962) . (The Kynoch Press, Birmingham,

Eng.) pp. 202, 212.

Murray, J.R. (1956). J. Inst. Metals 84_, 1663. van Vucht, J. H. N. (1966) . J. Less-Common

Metals 11, 308)

.

Calculated Pattern (Peak heights)

0 d(A) I hk P

\ = 1.540598A

bibb 35 1 0 0 15.92

3.55 100 1 0 1 25.06

3.21 50 1 1 0 27.74

2.78 20 2 0 0 32. 12

2.38 65 2 0 1 37.72

0 "art c. . JU 1 5 0 0 2 39.06

2.13 5 1 0 2 42.42

2. 10 10 2 1 0 42.94

1 .91 25 2 1 1 47.46

1 .8 7 20 1 1 2 48.56

I lOO 1 0 3 0 0 49.04

1.78 10 2 0 2 51 .42

1 .61 10 2 2 0 57.26

1 .55 5 2 1 2 59.42

1 .54 1 3 1 0 59.84

5 1 0 3 62.66

1 .46 15 3 1 1 63.48

1.45 5 3 0 2 64.40

1 .39 1 4 0 0 67. 20

1 .35 1 0 2 0 3 69.86

5 4 0 1 70.62

1 .32 10 2 2 2 71 . 50

1 .26 1 3 1 2 73.80

1.24 5 2 1 3 76 .74

1 .23 5 3 2 1 77.46

5 4 1 0 7 8.68

1.19 1 4 0 2 80 .54

1.15 1 0 0 4 8 3.68

1.11 1 5 0 0 87.52

1 .09 5 3 1 3 90.00

1 .08 5 1 1 4 90.46

1 .08 5 5 0 1 90.74

1 .07 5 4 1 2 91.56

1.07 5 3 3 0 91.86

1 .06 1 2 0 4 92.66

1 .05 1 4 2 0 94. 10

1.0 3 5 4 0 3 96. 60

1.03 5 4 2 1 97.32

1.01 1 2 1 4 99. 28

1.00 1 5 0 2 100.38

1 .00 1 5 1 0 100 .74

.982 5 3 2 3 103.28

.979 5 3 0 4 103.76

.977 5 5 1 1 104.02

.972 1 3 3 2 104.88

.957 1 < 2 2 107.16

.937 5 Z' 2 4 110.66

.928 1 6 0 0 1 1 2 . 20

.924 1 3 1 4 1 13.02

.918 1 5 1 2 114.18

98
Aluminum Thorium Uranium, Al ThU - (continued)

0 d (A) I 2©(°) o X = 1.540598A

.915 1

•33> VI 114. 60

.910 1 1 0 5 1 15.74

.902 1 5 0 3 117.34

.898 1 4 O-a 11

1 1 A. IA

.892 1 5 2

rtfj 1 1 O ^1*1 1 1 V •

.888 1 4 0

A 1 Oft. 7Q

.875 5 2 0 5 123. 30

.868 5 4 2 3 125.04

.861 1 6 0 2 126.94

.851 1 4 3 2 129.74

Calculated Pattern (Integrated)

0 a (a) I hiU 20(°) 0 X = 1.540598A

5.57 35 1 0 0 15.90

3.55 100 1 0 1 25.06

3.22 50 1 1 0 27.73

2.78 20 2 0 0 32. 12

2.38 75 2 0 1 37.71

2.31 15 0 0 2 39.05

2.13 5 1 0 2 42.41

2. 10 10 2 1 0 42.94

1 .9 1 30 2 1 1 47.45

1 .87 20 1 1 2 48.56

1 .86 1 0 3 0 0 49.04

1 .78 10 2 0 2 51 .42

1 .6 1 15 2 2 0 57.27

1.55 10 2 1 2 59.42

1 .54 5 3 1 0 59.84

1 .48 5 1 0 3 62.67

1.46 15 3 1 1 63. 47

1 .45 1 0 3 0 2 64.39

1 .39 1 4 0 0 67. 19

1.35 1 0 2 0 3 69.86

1 .33 10 4 0 1 70.62

1 .32 10 2 2 2 71.49

1.28 5 3 1 2 73.79

1 .24 5 2 1 3 76.73

1 .23 10 3 2 1 77.47

O d (A) I hkX. 20(°) 0 X = 1.540598A

1.22 5 4 1 0 78.68

1.19 1 4 0 2 80.54

1.15 1 0 0 4 83.68

1.13 1 1 0 4 86.08

1.12 1 3 2 2 87. 16

1.11 5 o 0 87. 52

1 .09 5 3 1 3 90.00

1 .08 5 1 1 4 90.47

1.08 1 5 o 1 90 . 72

1 .07 5 4 1 2 9 1 . 55

1 . 07 I 3 3 0 91 .91

1 .06 1 2 0 4 92.67

1.05 1 4 2 0 94. 10

1 .03 5 4 0 3 96*60

1.03 5 4 2 1 97. 32

1.01 1 2 1 4 99 .28

1 .00 1 5 0 2 10 0.38

1.00 1 5 1 0 10 0.74

.982 5 3 2 3 103. 28

• 979 5 3 0 4 1 03 • 76

.977 5 5 1 1 104.02

.972 5 3 3 2 104.87

.957 1 4 2 2 107. 15

.937 5 2 2 4 110.65

.928 1 6 0 0 1 12. 19

.924 I 3 1 4 1 13. 01

.917 1 5 1 2 114.19

.915 1 4 3 0 1 14.58

.910 1 1 0 5 1 15.74

.902 1 5 o 3 1 1 7 • 34

.898 5 4 3 1 118.15

.892 5 5 2 0 1 19.51

.888 1 4 0 4 120.38

• 875 5 2 0 5 123. 30

.868 5 4 2 3 125.04

.861 5 6 0 2 126.95

.851 5 4 3 2 129.75
Aluminum Tungsten, Al W, 6-phase

Structure

Hexagonal, P63(173), Z = 2, probably isostructural

with M0AI5; the structure was determined by Adam

and Rich [1955]. Previous work [Clark, 1940] had

indicated a formula AI9W2.

Atom positions

2(b) 2 tungsten

2(b) 2 aluminum (1)

2(a) 2 aluminum(2)

6(c) 6 aluminum(3) [ibid]

Lattice constants

a = 4.9023(3) A

c = 8.8576(5)

c/a = 1.8068

(published values: a = 4.9020(3) A, c = 8.8570(5)

[Adam and Rich,_ 1955] )

.

Volume 0 184.35 A

3

Density

(calculated) 5.742 g/cm 3 (measured) 5.5 g/cm 3 [Adam and Rich, 1955]

Thermal parameters

Isotropic: aluminum B = 1.0; tungsten B = 0.5

Scattering factors

Al°, W° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 1.129 x

10~ 3 I/I 3 (calculated) 8.47

corundum

References

Adam, J. and Rich, J. B. (1955) . Acta Crystallogr.

8_, 349.

Clark, W. D. (1940). J. Inst. Metals 66, 271.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham, Eng.)

pp. 202, 212.

Calculated Pattern (Peak heights)

0 d (A) I hkJ> 20(°) 0 A = 1.540598A

4.427 33 0 0 2 20. 04

4.243 22 1 0 0 20.92

3.8276 100 1 0 1 23. 22

3.0641 1 8 1 0 2 29. 12

2.4507 30 1 1 0 36.64

2.4238 28 1 0 3 37. 06

2.3624 7 1 1 1 38. 06

2.2140 19 0 0 4 40.72

2 .1446 76 1 1 2 42.10

2.1234 5 2 0 0 42.54

2.0643 16 2 0 1 43.82

1 .9634 5 1 0 4 46.20

1 .9141 4 2 0 2 47.46

1 .8857 3 1 1 3 4 8. 22

1 .7233 9 2 0 3 53.10

1 .6429 1 5 1 1 4 55.92

1 .6349 9 1 0 5 56.22

1 .6046 2 2 1 0+ 57. 38

1 .5789 1 3 1 2 1 + 58 • 40

1.5323 2 2 0 4 60.36

1 .5088 4 2 1 2+ 61 .40

1 .4764 1 0 0 6 62.90

1 .4356 1 1 1 5 64.90

1 .4151 1 1 3 0 0 65. 96

1 .4102 10 1 2 3 + 66.22

1 .3945 1 1 0 6 67.06

1 .3600 4 2 0 5 69. 00

1 .3480 5 3 0 2 69.70

1 .2993 2 2 1 4+ 72.72

1 .2645 10 1 1 6 75. 06

1 .2256 3 2 2 0 77.88

1 . 2 1 26 3 1 0 7+ 78.88

1.1 924 1 1 3 0 4 80. 48

1.1 895 1 0 1 2 5+ 80.72

1.1813 8 2 2 2 81 .40

1 . 1671 4 3 1 1 + 82. 60

1.1 380 I 1 3 2+ 85. 20

1.1 073 I 0 0 8 88.16

1 .0938 4 3 3* 89. 54

1 .0867 3 2 0 74- 90.28

1 .0723 3 2 2 4 9 1 .84

1 .0538 2 4 0 1 93.94

1 .0396 1

I

1 3 4 + 95.62

1 .0216 2 3 0 6 97. 88

1 .0090 3

e

1 1 8 99.54

.9989 1 4 0 3 100.92

.9936 3 1 2 7«- 1 0 1 . 66

.9806 3 3 1 5«- 103.54

.9681 3 2 3 1 + 105.44

.9587 1 1 0 9 106.92
Aluminum Tungsten, AlrW, 6-phase - (continued)

Calculated Pattern (Integrated)

a (a) hkJl 20(°) „ 1. 540598A

4.429

4.246

3.6285

3.0648

2.4512

2.4240

2.3624

2.2144

2.1446

2.1228

2.0643

1 .9634

1 .9142

1 .8859

1.7235

1 .6432

1 .6349

1.6047

1 .6047

1 .5790

1 .5790

1 .5324

1 .5087

1 .5087

1 .4763

1 .4358

1 .4152

1 .4099

1 .4099

1 .3944

1 .3601

1 .3480

1 .2994

1 .2994

1 .2646

1 .2256

1 .2127

1.2120

1.1925

1 .1893

1.1893

1.1812

1 .1672

1 .1672

1 .1380

1 .1380

1 .1072

1 .0937

1 .0937

1 .0869

31

21

100

19

33

30

7

21

87

3

19

5

5

3

11

18

9

1

18

8

2

2

2

1

1

1 3

5

5

2

5

6

1

1 14

3

3

1 14

3

3

1 13

3

1

12

2

2

2

0

1

1

1

1

1

10

12

2

12

12

1

12

12

12

2

10

13

2

1

1

2

3

2

1

1

2

12

3

2

12

3

13

10

3

12

0

0o

0

1

0

10

10

0

0

0

10

10

12

1

2

0

12

0

10

12

0

0

0

12

1

2

0

o

0

1

2

2

13

1

3

0

13

0

2

0

12

0

3

14

2

0

14

2

3

3

4

5

0

0

1

14

2

2

6

5

0

3

3

6

5

2

4

4

6

0

7

6

4

5

S

2

1

12

2

8

3

3

7

20.03

20.91

23.21

29. 11

36.63

37.06

38.06

40.71

42. 10

42.55

43.82

46.20

47.46

48.21

53.09

55.91

56.22

57.38

57.38

58.40

59.40

60. 35

61 .40

61 .40

62.90

64.89

65.96

66.23

66.23

67.07

68.99

69.70

72.72

72.72

75.05

77.88

78.87

78.92

80.48

80.74

80.74

81.41

82.59

82.59

85.21

85.21

68. 17

89.54

89.54

90.26

o d (A) I hkJi 2G(°) 0 = 1.540598A

1 .0864 1 2 1 6 90. 31

1 .0864 1 1 2 6 90.31

1 .0723 4 2 2 4 91 .84

1 .0714 1 1 0 8 91 .94

1 .0538 2 4 0 1 93.93

1 .0397 1 3 1 4 95.62

1 .0397 1 1 3 4 95.62

1 .0322 1 4 0 2 96.54

1 .0216 3 3 0 6 97.88

1 .0090 4 1 1 8 99.53

.9988 2 4 0 3 1 00. 93

• 9936 2 1 2 7 101 .66

.9936 2 2 1 7 1 0 1 . 66

.9806 2 3 1 5 103.54

.9806 2 1 3 5 103.54

.9682 2 3 2 1 105.43

.9682 2 2 3 1 105.43

.9588 2 1 0 9 106.92

101
Aluminum Vanadi um, Al V

Structure

Cubic, Fd3m(227), Z = 16, isostructural with

Mg 3Cr 2Al 18 [Brown, 1957]. The phase exists over a range of composition from Alj 0 V to A1 10.2 5v and Smith, 1957].

Atom positions

96(g) 96 aluminum

48(f) 48 aluminum

16(d) 16 aluminum

16(c) 16 vanadium [Brown, 1957]

Lattice constant

a = 14.493(4) A

o (published value: 14.492(4) A [Ray and Smith,

1957]

)

Volume 0 3044.2 A

3

Density

(calculated) 2.799 g/cm 3 (measured) 2.79(5) g/cm 3 [Brown, 1957]

Thermal parameters

Isotropic: aluminum B = 1.0; vanadium B = 0.5.

Scattering factors

Al°, V° [International Tables, 1962]

Scale factor (integrated intensities)

Y = 0.352 x 10~ 3

References

Brown, P. J. (1957). Acta Crystallogr. 1£, 133.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) pp. 202, 204.

Ray, A. E. and Smith, J. F. (1957). Acta Crystallogr. 10_, 604.

Calculated Pattern (Peak heights)

d(A) I hkX, 20 (°) „ A = 1.540598A

8.355 100 1 1 1 1 0.58

5.1 22 1

2

2 2 0 1 7.30

4.367 4 3 1 1 20.32

4.184 9 2 2 2 21.22

3.622 12 4 0 0 24.56

3.324 12 3 3 1 26.80

2 .9 57 '9 oe. e. 2.788 1 5 1 1 32.08

2.562 13 4 4 0 35.00

2.449 31 5 3 1 36. 66

2.415 15 4 4 2 37.20

2 .292 1

9

6 2 0 39 . 28

2.210 62 5 3 3 40. 80

2.184 99 6 2 2 41.30

2.092 37 4 4 4 43.22

2.029 55 7 1 1 + 44.62

1 .936 5 6 4 2 46 « 88

1.771 2 7 3 3 51 .58

1 .708 9 8 2 2+ 53.62

1 .673 3 5 5 5+ 54.82

1 .663 1 6 6 2 55.20

1 .6 20 7 8 4 0 56 • 78

1 .591 7 7 5 3+ 57.92

1 .581 2 8 4 2 58.30

1.479 3 e 4 4 62.76

1 .456 4 9 3 3+ 63.86

1.421 2 1 u

oc. 0

1.3945 19 10 2 2* 67.06

1 .3514 2 9 5 3 69.50

1 .3457 1 8 6 4 69. 84

1 .3229 6 10 4 2 71 .22

1 .2811 26 8 8 0 7j . 92

1 .2662 5 9 5 5+ 74.94

1.2616 5 10 4 4 75.26

1 .2429 2 8 6 6 76.60

1 .2293 1 1 1 1 3 3 77.60

1 .2077 2 8 8 4+ 79 • 26

1 .1954 5 7 7 7+ 80.24

1 .1755 2 12 2 2 + 81 .88

1.1459 2 12 4 0 84.48

1 .1352 1 9 9 1 65.46

1.1318 1 12 4 2 85.78

1 .1 182 2 10 8 2 87.06

1 .1083 3 11 5 5+ 8 8. 06

1.1051 7 10 e 6 88.38

1 .0924 7 12 4 4 89.68

1 .0833 5 13 3 1 + 90.64

1 .0378 1 13 5 1 + 95.84

1 .0249 2 10 8 6«- 97.46

1 .0173 2 13 5 3+ 9 8.44

102
Aluminum Vanadium, Al V - (continued)

Calculated Pattern (Integrated)

o d (A) I 20 (°

)

A = 1.5405

O iJDO 70f if I

ii 5.124 10 2 2 0 17.29

4.370 3 3 1 1 20.31

4.184 8 2 2 2 21 .22

3.623 10 4 0 0 24.55

J • J C J X X 3 3 1 26 . 79

2.958 8 4 2 2 30. 19

2.789 1 5 1 1 32.06

2.562 13 4 4 0 34.99

2.450 30 5 3 1 36.65

1 A A A*r p J17f •

. 1i QV

2.292 19 6 2 0 39.28

2.210 60 5 3 3 40.79

2.185 100 6 2 2 41.29

2.092 37 4 4 4 43.21

•J o X 1X 2.0 29 22 5 5 1 44.61

1 .937 5 6 4 2 46.87

1 .771 2 7 3 3 51 .58

1 .708 4 6 6 0 53.61

X • * \J O c= O p p

1.674 1 7 5 1 54.81

1 .674 2 5 5 5 54.81

1.662 1 6 6 2 55. 21

1 .620 8 8 4 0 56.77

1 .591 X X 1 .591 7 7 5 3 57.92

1 .581 2 8 4 2 58.30

1 .479 3 8 4 4 62.77

1.457 4 9 3 3 63.85

11 f

CE OJi OD

1 .421 2 10 2 0 65.64

1.3946 15 10 2 2 67.06

1 .3946 7 6 6 6 67. 06

1.3515 2 9 5 3 69.50

1 .3456 Q 4

1 .3230 7 10 4 2 71.21

1 .2810 31 8 8 0 73.93

1 .2663 2 11 3 1 74.94

1 .2663 1 9 7 1 74.94

X1 .. Pfifi"^ KJ^i a c CE f • V*f

1 .2615 5 10 4 * 75.27

1 .2428 2 8 6 6 76.61

1.2293 13 1

1

3 3 77.60

1 .2249 1 10 6 2 77.93

1 .2078 2 8 8 4 79.26

1 .1954 1 11 5 1 80.24

1 .1954 4 7 7 7 80.24

1.1755 2 12 2 2 81.88

1 .1458 3 12 4 0 84.49

103

a (a) 20 (°) 0 A = 1.540598A

1.1 352 <X g 9 85 . 46

1.1317 1 12 4 2 85.79

1 .1 182 2 10 8 2 87.09

1.1083 3 11 5 5 88. 06

1 .1 051 7 10 6 6 88.38

X • * y j C— ~J Q X1 2 4 4 89 . 68

1 .0833 4 13 3 1 90.65

1 .0833 3 9 7 7 90.65

1 .0684 1 12 6 2 92.27

1 .0379 1 13 5 1 95.84

1.0248 1 14 2 0 97.47

1 .0248 1 10 8 6 97.47

1 .0172 1 13 5 3 98.45

1 .0172 1 11 9 1 98.45

1 .0147 1 10 10 2 98.78
Aluminum Vanadium, Al

25

V

Structure

Cubic, Fd3m(227), Z = 16. The phase exists over

the range from AligV to Alio.25v [Ray and Smith,

1957; Brown, 1957].

Atom positions

96(g)

48(f)

16(d)

8(b)

16(c)

96 aluminum

48 aluminum

16 aluminum

4 aluminum

16 vanadium

The 8(b) site is 50% occupied [Ray and Smith,

1957]

.

Lattice constant

a = 14.517 A

o (published value: 14.516 A [Ray and Smith, 1957])

Volume 0 3059.4 A

3

Density

(calculated) 2.844 g/cm 3

Thermal parameters

Isotropic: [Ray and Smith, 1957].

Scattering factors

Al°, V° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 0.360 x

corundum

10'-3

(calculated) =1.74

Additional pattern

1. PDF card 7-281 [Carlson, et al., 1955].

It appears to be this phase but is labelled

AlnV.

References

Brown, P. J. (1957). Acta Crystallogr. 1£, 133.

Carlson, O. N. Kenny, D. J. and Wilhelm, H. A. (1955). Trans. Amer. Soc. Metals £7_, 520.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) pp. 202, 204.

Ray, A. E. and Smith, J. F. (1957). Acta Crystallogr. 10, 604.

Calculated Pattern (Peak heights)

o

rla (A ^ \t\i TJ.

\A

8.371 68 1 1 1 10.56

5 . 128 4 2 2 o 17.28

4.375 9 3 1 1 20. 28

4. 188 9 2 2 2 21 .20

3 .628 6 4 0 0 24. 52

3.329 8 3 3 1 26.76

2.963 5 4 2 2 30. 14

2 .566 16 4 4 0 34. 94

2.453 37 5 3 1 36.60

2.419 1 4 4 4 2 37 . 14

2.295 24 6 2 0 39.22

2.214 68 5 3 3 40.72

2.188 100 6 2 2 4 1 .22

2 .095 34 4 4 4 43. 14

2 .033 50 7 1 1 + 44. 54

1 .940 3 6 4 2 46.80

1 .774 3 7 3 3 51 .48

1 .760 1 6 4 4 5 1 • 90

1.711 1

1

8 2 2+ 53.52

1 .676 3 5 5 5 54.72

1.623 6 8 4 0 56.66

1 .593 6 7 5 3«- 57.82

1 .584 2 8 4 2 58.20

1 .548 1 6 6 4 59.70

1 .522 9 3 1 60.82

1 .481 3 8 4 4 62.66

1 .459 6 9 3 3+ 63. 74

1 .424 , 3 10 2 0+ 65.52

1 .397 1

9

10 2 2 + 66.94

1 .354 2 9 5 3 69. 36

1 .348 1 8 6 4 69.70

1 .3 25 10 4 2 71 • 08

1 .283 30 8 8 0 73. 78

1 .268 6 9 5 5 + 74. 80

1 .264 5 10 4 4 75. 12

1 .245 2 8 6 6 76.46

1 .231 1 4 1

1

3 3 77.46

1 .210 I 8 8 4+ 79. 10

1 . 1 974 5 7 7 7* 80. 08

1.1 774 1 12 2 2 + 81 .72

1.1476 3 12 4 0 84.32

1.1 369 I 9 9 1 85.30

1.1 337 1 12 4 2 85.60

1.1 20

1

2 10 8 2 86.90

1.1101 5 1

1

5 5+ 87.88

1 .1 069 8 10 6 6 88.20

1.0943 7 12 4 4 89.48

1 .0850 6 13 3 1 + 90.46

1.0701 1 12 6 2 92.08

1 .0396 1 13 5 t* 95.62

104
Aluminum Vanadium, Al V - (continued)

Calculated Pattern (Integrated)

d(A) I hki 20 (°) „ X = 1.540598A

8 • 381 54 1 1 1

1 ft cc 10. 33

5*1 33 4 2 2 0

417. OAZo

4.377 8 3 1 1 20.27

4.191 8 2 2 2 21 . 18

3 .629 6 4 0 0 OA CI

3 .330 oo O

a 11 i f O

2.963 5 4 Z 2.566 16 4 4 0 34.93

2.454 36 5 3 1 36.59

2 .4 1

9

14 A A*• o or. lo

2.295 24 6

o O"a q o o 2 .214 DO£. 0 3 O o A A T O 2.189 100 6 2 2 41 .22

2.095 34 4 4 4 43*14

2 . 033 1 9

c 1 A A CA

5a oc. f 1

il A A C A

11.940 A A ft •a c

A

*f o

1 .774 3 7 3 3 51 .49

1 .760 1 6 4 4 51 .90

1.711 6 © 6 O

C ~3 CO

1.711 7 8

o Id. Ro

"»J • COoZ

1 .676 3 O Oa C A 71

1.623 7

' 6 4 0 56.67

1 .593 1 9 1 l 57.82

1 .593 6 7 o D f . Of

1 C 0 /i o£ao

A o 3di£U

1 .548 1 o o f oy . 7o

1 .522 2 9 3 1 60.82

1.482 4 8 4 4 62.65

1 .459 5 9 3 3 63 . 74

1 .459 1 7 5 5 63 • 74

1 .424 3 1 0 2 0 65. 52

1 .397 15 10 2 2 66.93

1.397 8 6 6 6 66.93

1 .354 2 9

?

3 69 . Jo

1 .348 1 8 6 4 69 .71

1 .325 6 10 4 2 71. 08

1.283 36 8 8 0 73. 79

1.268 1 9 7 1 74.79

1 .268 2 1

1

3 1 74.79

1 . 268 3 9 5 5 74 . 79

1 .264 5 10 4 4 75. 13

1 .245 3 8 6 6 76 .46

1.231 16 1

1

3 3 77.45

1 .227 1 10 6 2 77.78

1.210 1 8 8 4 79. 10

1 .1973 1 11 5 1 80.08

1.1973 5 7 7 7 80.08

1.1775 1 12 2 2 81.72

1 .1477 3 12 4 0 84.32

0 a (a) I 20(°) 0 \ = 1.540598A

1.1371 1 9 9 1 85.29

1 • loots i o A, o 85.61

1 1 OA A 1*1 d.\J U o i n oO

oc 1*1 t 1 1 A 1 1 U A A i i A A c c 87 . 88

i*i uoy OO 11 nu D QQ. © O Oft . C V

1 .0943 8 12 4 4 89.49

1.0851 4 13 3 1 90.46

1 .0851 3 9 7 7 9 0.46

1.0702 1 12 6 2 92.07

1.0 396 1 13 5 1 95.63

105
Aluminum Vanadium, AT 23

V

4

Structure

Hexagonal, P63/mmc (194) , Z = 2. The structure

was determined by Smith and Ray [1957] and re- fined by Ray and Smith [1960]

.

Atom positions

2(a) 2 vanadium (1) 6(h) 6 vanadium (2)

12 (k) 12 aluminum(l)

12 (k) 12 aluminum(2)

12 (k) 12 aluminum (3) 6(h) 6 aluminum(4)

4(f) 4 aluminum(5) [Ray and Smith, I960].

Lattice constants

*a = 7.6933 A

*c = 17.041

c/a = 2.2150

O published values: a = 7.6928 A, c = 17.040

[Ray and Smith, 1960]

.

Volume 0 873.48 A

3

Density

(calculated) 3.134 g/cm 3

Thermal parameters

Isotropic: vanadium(l): B = 0.49; vanadium(2):

B = 0.57; aluminum(l): B = 1.14; aluminum(2):

B = 0.82; aluminum (3): B = 0.87; aluminum (4): B = 0.74; aluminum(5): B = 0.81.

Scattering factors

Al°, V° [International Tables, 1962], corrected

for dispersion [Cromer and Liberman, 1970]

.

Scale factors (integrated intensities)

Y = 0.410 x 10" 3 I/I ^ (calculated) = 2.42 corundum

Additional pattern

1. PDF card 7-359 [Carlson et al. , 1955]. It

is called AlgV, 8-phase, and is the phase

• described above.

References

Carlson, O. N. , Kenny, D. J. , and Wilhelm, H. A. (1955). Trans. Amer. Soc. Metals 47, 520.

International Tables for X-ray Crystallography

,

III (1962). (The Kynoch Press, Birmingham,

Eng.) pp. 202, 204.

Ray, A. E. and Smith, J. F. (1960). Acta Crystallogr. 13_, 876.

Smith, J. F. and Ray, A. E. (1957). Acta Crystallogr. 10, 169.

Calculated Pattern (Peak heights)

o d(A) I hkJi 2et°) 0 X = 1.540598A

O * 0 X 3

-a -a 0 n\j 2 10. 38

Olvvt 7 1 Q o 13. 28 v - 1 Q*7 • 7 r 35 1 o 1 14. 28

23 1 0 2 16. 88

4.321 IS 1 0 3 20.54

4 .259 1 1 0 o 4 20.84

3. 844 1 1 I o 23. 12

a .ROT 3 1 o 4 24.80

3.504 12 1 1 2 25.40

3.331 4 2 0 0 26.74

3. 269 7 2 o 27. 26

•a -03A 1 o 5 29.42

2 .873 1 2 o 3 31.10

2.624 4 2 o 4 34 • 14

2.518 9 2 1 0 35.62

2 .491 19 2 1 1 36. 02

2.415 2 1 2 37 .20

2.382 2 o 5 37.74

2. 302 37 2 I 3 39. 10

2.286 48 1 0 7 39.38

2 .220 1

9

3 o o 40.60

2.2 02 27 3 o 40.96

pi f.f 100 2 I 4 4 1 .64

C • 1 o c 95 2 o 41 .74

2*130 18 0 0 8 42.40

2*066 68 3 o 3 43.74

C • V/ t J 2 1 44.72

X • 7WW 1 2 2 o 7 46. 14

1 • 923 1 7 2 2 0 47 .22

1 .663 2 1 1 84- 48.84

* -ft 17 3 I 1 49. 58

1 ft/1 A 11 3 \ 2 50 .50

1 • r 79 2 o g 5 0. 84

ll r 3r 1A 3 1 3 52.00

1*750 2 3 0 6+ 52.24

* • r V"» p 0 o 1 0 53 .74

1 • O7 O 3 4 54. Q4

1 • 665 4 o o 55. 10

1 #03 1

•a 1 o 1 0 55.62

1.641 3 3 0 7 56.00

•a «j 2 8 56.54

1 *070 X 4 o 3 57 .62

11 •"Do CCA "a 1 1 1 0 59. 26

1 - c, c l g 4 a 4 59.56

11 • 3 "* 3F 1 0 3 1 6 59.64

1.476 4 3 2 3 62.92

1.454 2 4 1 0 63.98

1 .450 1 4 1 1 64. 18

1.437 1 4 0 6 + 64.84

1 .433 2 4 1 2 65.02

106
Aluminum Vanadium, AT 23

V

4 (continued)

0 d(A) I hkS. A =

20(°) 0 1. 540598A

a (!) I hkil 20 (°) 0 X = 1.540598A

1.427 4 2 2 8 6S.32 2.025 31 2 1 5 44.71

1 .420 1 0 0 12 65.70 1.969 2 3 0 4 46.05

1 .408 4 4 1 3 66.32 1 .966 13 2 0 7 46. 15

1 .395 2 3 2 5+ 67.04 1 .923 19 2 2 0 47.22

1 . 352 5 3 0 1 0 69.46 1 .863 2 1 1 8 48. 83

1 .346 2 3 2 6 69.82 1.861 1 3 0 5 48.91

1 .328 3 5 0 1 70.88 1 .837 2 3 1 1 49.58

1 .319 3 2 1 1 1 71 .44 1 .806 1 3 1 2 50. SO

1 .317 3 5 0 2 71.62 1 .795 10 2 0 8 50 .64

1.306 3 2 0 12 72.26 1 .757 1 3 1 3 52.00

1.297 7 5 0 3 72.86 1.750 2 3 0 6 52.25

ao 9 f T 0 . 04 1 .704 z O 0 ei. Tit

1 O a O 1 • ZQ2. 22 3 3 0 73.84 1 .695 1 3 1 4 54* 05

1 • £7 1 30 3 0 11 + 74.64 1 .666 1 4 0 0 55 • 09

1 9£30 1 4 2 1 75.68 1 .651 3 1 0 1 0 55*62

1 .641 3 3 0 7 56* 00

1 .626 0 1 O

ce a ca 0 0 • o*»

1 .598 1 4 0 3 57.62

Calculated fa uceirn (Integrated) 1 R er a 1.551

O£.8

i

1

o 4 0 4 59.54

d(A) I hkS, 20 (°) „ X = 1. 540598A 1 .549 8 3 1 6 59.65

1.476 5 3 2 3 62.92

8.520

6.663

6 .205

28

30

0

1

1

oo

o

2

o

1 0. 37

13.28

14. 26

1 .472

1 .454

1 .449

12

1

3

4

4

1

1

1

7

0

1

63.11

63.99

64.25

5.249

4.323

21

14

1

1

0

0

2

3

16.88

20.53 1 .4 37

1.433

1

1 4

4

0

1 6

2

64.84

65.02

4.260

3.847

3.589

10

12

0

1

1

0

10

4

0

4

2 0.83

23.10

24.79

1 .428

1 .420

1.41

1

5

11

2

0

2

2

0

1

8

1 2

10

65.31

65.70

66. 16

3.506

3.331

12

4

12102

0

25.38

26.74 1 .408

1 .396

4

1 43

11

3

8

66.31

66.99

3.269

3.034

2.874

7

11

2

12

0

0

0

15

3

27.25

29.41

31. 10

1.395

1 .352

1 .346

2

6

2

3

3

3

2

0

2

5

1 0

6

67.05

69.47

69.82

2.624

2.613

4

1

2

1

0

0

4

6

34. 14

34.29 1.328

1 .319

3

3

5

2

0

1

1

1 1 70.88

71.43

2.518

2.491

2.415

9

19

1 1

2

2

2

1

1

1

0

12

35.62

36.02

37.20

1.317

1 .306

1 .297

2

4

5

5

2

5

0

0

0

2

12

3

71.62

72.27

72.85

2.382

2.302

5

36

2

2

0

1

5

3

37.73

39. 10

1.294

1 .282

24

27

3

3

2

3

7 73.03

73 . 85

2.287

2.285

2.221

48

1 18

1

13

0

10

7

6

0

39.37

39.40

40.59

1.272

1.271

1 .268

14

3 1

1

5

3

3

0

0

3

4

1 12

74. S6

74.64

74.82

2.202 27 3 0 1 40.95

2.168 100 2 1 4 41 .63

2.161 41 2 0 6 41 .76

2.149 1 1 3 0 2 42.01

2.130 18 0 0 8 42.40

2.068 74 3 0 3 43.73

2.029 9 1 0 8 44.62

107
Aluminum Vanadium, Al V , a'-phase

Structure

Monoclinic, C2/m (12), Z = 2. The structure was determined by Brown [1959]

.

Atom positions

2(a) 2 vanadium (0)

2(d) 2 aluminum(O)

4(i) 4 vanadium (1)

4(i) 4 each of aluminum (3) , (4), (5)

(6) , (7) , (8) , (9) , and (10)

8(j) 8 each of aluminum(ll) , (12), (13)

(14) , (15) , (16) , and (17)

[ibid]

Lattice constants „ a = 25.605(14) A

b = 7.6218(18)

c = 11.082(12)

6 = 128.92 (3) 0

(published values: a=25. 604 (14) A, b=7 . 6213 (18)

,

c=ll. 081(12) , 3=128° 55(2)' [Brown, 1959]).

CD cell: a = 20.540(14)A, b = 7.6218(18),

c = 11.082(12), 6 = 104.10(3)°, sp. gp. I2/m;

a/b = 2.6949, c/b = 1.4540.

Volume o 1682.6 a

3

Density

(calculated) 3.100 g/cm 3 (measured) 3.10(3) g/cm 3 [Brown, 1959]

Thermal parameters

Isotropic: aluminum B = 1.0; vanadium B = 0.5

Scattering factors

Al°, V° [Cromer and Mann, 1968]

Scale factors (integrated intensities)

Y = 0.0786 x 10" 3 I/I , (calculated) 0.45 corundum

References

Brown, P. J. (1959). Acta Crystallogr. 12, 995.

Cromer, D.T. and Mann, J.B. (1968). Acta Crystallogr. A24 , 321.

Calculated Pattern (Peak heights)

o d(A) I hkJl

A

20 (°) = 1.5405?

0.59 33 -2 0 1 8.34

9.95 8 2 0 0 8.88

8.61 2 0 0 1 10.26

7.11 2 1 1 0 12.44

6.38 1

9

— 4 o I 1 3.86

6.21 70 -1 1 1 14.24

5.37 1 -2 0 2 16.50

5.30 2 -4 0 2 16.72

5.12 15 2 0 1 17.32

4.968 3 \ 17. 84

4.480 1 -3 1 2 19.80

4.308 1 1 0 0 2 20.60

4.188 23 -6 0 2* 21 .20

4.118 2 -1 1 2 21 .56

4 .074 2 —6 o 1 21 .80

3.684 4 -4 0 3 24. 14

3.645 1 3 1 1 24.40

3.584 4 -2 2 1 24.82

3.559 2 2 2 0 25.00

3.531 3 5 o 25 • 20

3.469 2 4 0 1 25,66

3.383 3 -2 0 3 26,32

3.368 4 1 1 2 26.44

3.307 5 6 0 0 + 26.94

3 ,274 2 —4 2 i 27.22

3.241 1 -3 1 3 27.50

3.108 3 -2 2 Z* 28.70

3.040 5 -7 1 3 29.36

2.932 1 -8 0 1 30.46

2 .90

1

2 _| 3 30. 80

2.673 1 0 0 3 31.10

2.820 3 -6 2 2 31 .70

2.771 3 5 1 1 32.28

2.695 1 1 3 1 2 33.22

2.650 5 -8 0 4* 33.80

2.627 8 -9 1 3 34. 10

2.590 6 -6 2 3* 34.60

2.566 5 4 2 1 34.94

2.531 3 -2 2 3 35.44

2.520 3 1 3 0 35.60

2.504 14 -10 0 2 + 35.84

2.490 10 8 0 0 36. 04

2.485 8 2 2 2 36. 12

2.473 20 -1 3 1 36.30

2.448 13 -2 0 4+ 36.68

2.390 23 2 0 3+ 37.60

2.368 13 1 3 1 37.96

2.324 2 -8 2 1 38.72

2.309 8 -3 3 2 38.98

2.294 15 0 2 3 39.24

108
Aluminum Vanadium, A1 45

V

?

. a' -phase (continued)

d(A) I hkJl

A

20(°) 0 = 1.540598A

2.261 10 -10 0 1 39.48

1 c & 3 O£

2.244 40 -5 3 2 40. 16

2.226 54 -11 1 3 40.50

2.207 61 7 1 1 + 40.86

2.196 51 -4 2 4+ 41 .06

£ . A r 3 O r a c. A 2.167 52 3 3 1 41.64

2.155 29 0 0 4 41 .88

2.142 22 5 3 0 42. 16

2.120 18 -10 0 5 42. 62

Aft It AM »Ax HO • \J O

2.092 58 -10 2 2 43.20

2.085 92 8 2 0* 43.36

2.072 100 -3 3 3+ 43.64

2.070 98 -5 1 5 43.70

t • u O ( 1 9 • 19It U 9*. 2.025 23 2 2 3 + 44.72

2.004 3 4 0 3 45.22

1 .992 2 10 0 0 45.50

1.945 1 1 1 4 46.66

c a i A ^ Aft

1 .906 9 0 4 0 47. 68

1 .895 7 7 3 0 47.96

1 .876 2 0 2 4+ 48.48

1 .861 3 -12 0 1 + 48.90

1 . 853 — i ft o e

1 .834 3 -10 0 6* 49.66

1 .824 2 9 1 1 49.96

1 .814 1 -13 1 5 50.26

1 .806 3 -9 3 1* 50.50

x • o w c "a ft *a

1 .796 3 -12 2 2+ 50. 80

1 .792 3 -6 0 6«- 50.92

1 .780 1 4 4 0 51 .28

1 .773 1 -14 0 5+ 51.50

* • f OO 11

11 AV to A 5 1 ft

1 .758 1 -11 1 6 51 .98

1 .743 3 -12 2 5 52.46

1 .725 1 0 0 5 + 53.06

1.708 2 -14 0 2 53.62

1 .703 2 5 3 2 53. 78

1 .683 2 2 2 4 + 54.46

1 .670 2 -7 3 5*- 54.94

Calculated Pattern (Integrated)

d(A) hkJ> 20(°) o 1.540598A

10.60

9.96

8.62

7.12

6.39

6.22

5.37

5.30

5.12

5.01

4.980

4 .969

4.481

4.31

1

4.198

4.18S

4.120

4.073

3.686

3.644

3.586

3.559

3.531

3.470

3.385

3.368

3.320

3.305

3.295

3.273

3.242

3.1 17

3.1 09

3.057

3.041

3.027

2.934

2.901

2.874

2.822

2.783

2.771

2.696

2.650

2.649

2.627

2.591

2.589

2.566

2.531

44

10

2

2

23

97

13

21

5

18

2

16

21

18

2

2

6

2

6

13

3

4

4

5

5

12

12

4

2

7

3

14

15

3

4

18

6

1

12

5

4

6

3

-2

2

0

1 -4

-1-2

-4

2

3

4

1 •3

0

-6

5

-1-6

-4

3

2

2

5

4

-2

16

-5

-7

-4

-3

-7

-2

2

-7

4

-8

-10

-6

-6

5

3

-8

-4

-9

-6

-5

4

-2

0

0

0

10

10

0

0

1

0

1

10

0

1

1o

0

1

2

2

10

0

10

1

12

1

12

2

1

2

0

10

2

2

1

10

2

12

12

2

10

10

1

12

2

10

0

12

2

2

12

13

1

10

0

13

2

0

3

2

1

3

12

13

0

13

3

2

1

12

4

3

3

3

4

13

8.33

8.87

1 0.25

12.42

13.85

14.23

16.48

16.71

17.31

17.70

17.80

17. 84

19.80

20.59

21 .15

21.21

21.55

21 .80

24.12

24.40

24.81

25.00

25.20

25.65

26.30

26.44

26.83

26.96

27.04

27.23

27.49

28.62

28.69

29.19

29. 35

29.49

30.45

30.80

31 .09

31 .68

32. 14

32.28

33.20

33.80

3 3.80

54. 10

34.59

34.61

34.94

35.44

109
Aluminum Vanadium, A"! V

7

, a'-phase - (continued)

o I hkJl 20(°) 0 X = 1.540598A

2.520 2 1 3 0 35.59

1 O

110rt 0

O<£. a. ft"a. 2.503 6 6 2 0 35.84

2.490 10 8 0 0 36. 04

2.484 1 2 2 2 36. 12

2.479 1 1 1 3 36.21

9 .475 a 1 O A _ « a 11 2.449 1

1

-2 0 4 36.67

2.448 8 -8 2 2 36. 66

2.445 1 -3 1 4 36.73

2.432 1 -3 3 1 36. 94

f 1 A "a. "7 AA 2.393 15 -10 0 4 37.55

2.390 24 2 0 3 37.60

2.386 1 -8 2 3 37.67

2.373 2 3 3 0 37.89

1 0 I 1 a<3 11 2.325 2 -8 2 1 38.70

2.309 12 -3 3 2 38.97

2.295 22 0 2 3 39. 23

2.281 13 -10 0 1 39.48

£ • cDD A aO 11 O V . r 0

2.255 16 -1 3 2 39.94

2.244 56 -5 3 2 40.15

2.240 8 -6 2 4 40.22

2.2 26 86 -11 1 3 40.49

O O /\ O cry 00 0

Art Q O 2.207 68 7 1 1 40. 86

2.205 1 -1 1 4 40.90

2.197 10 5 1 2 4 1. 05

2.196 52 -4 2 4 41 .07

O.I QC r —A a 1 .no 2.176 50 -8 2 4 41. 47

2.167 70 3 3 1 41 .65

2.156 32 0 0 4 41 .88

2.154 1 -11 1 4 41 .90

A«* O c. 1 2.142 27 5 3 0 42.15

2.126 1 9 1 0 42.49

2.1 20 25 -10 0 s 42.61

2.104 1 3 1 3 2 42.95

c#O _ 11UUf\f\ 1

•a 1*aO A "7 OA

2.099 40 -12 0 4 43.06

2.093 54 -10 2 2 43.20

2.089 3 -5 3 3 43.29

2.086 51 -7 3 2 43. 34

2.085 70 8 2 0 43.37

2 .084 13 -4 0 5 43.39

2.075 44 6 0 2 4 3.59

2.072 100 -3 3 3 43.64

a (a) I hki

A

20(°) „ — 1 . D4iuoy csa

2.071 2 8 0 1 4 3.68

2 .069 66 -5 1 5 43.72

2.060 6 -2 2 4 43.92

2.039 7 -7 3 1 44. 40

2.037 9 -12 0 2 44.45

2.027 9 -10 2 4 4 4.68

2.025 30 2 2 3 44.72

2.017 5 -7 3 3 44.91

2.003 3 4 0 3 45. 23

1.992 2 10 0 0 45.50

1.945 1 1 1 4 46. 65

1 .932 4 5 3 1 47.00

1.913 3 -2 0 5 47.49

1.911 1 -8 2 5 47. 54

1 .906 2 3 3 2 47 .68

1.905 13 0 4 0 47.69

1 .895 9 7 3 0 47.96

1 .877 1 2 0 4 48.46

1 .876 2 0 2 4 48. 48

1 .862 2 -12 0 1 48.88

1 .861 2 -7 3 4 48.91

1 .85 3 4 -10 2 5 49.14

1 .839 2 -12 2 4 49.54

1.835 1 7 1 2 49.63

1 .834 3 -10 0 6 49 . 67

1 .827 1 -14 0 4 49.86

1 .824 1 9 1 1 49.96

1 .814 2 -13 1 5 5 0.25

1 .806 3 -9 3 1 50.50

1 .803 2 -14 0 3 50. 59

1 .796 2 -12 2 2 50.79

1 .796 1 -2 4 2 50.80

1 .793 1 5 1 3 50.88

1.791 1 -6 0 6 5 0.94

1 .780 1 4 4 0 51 .30

1 .773 1 -14 0 5 51 . 50

1 .765 1 10 2 0 51 .74

1.758 2 -11 1 6 51 .97

1 .743 5 - 12 2 5 52.45

1 .743 1 0 4 2 52. 46

1 .735 1 8 0 2 52.71

1 .724 2 0 0 5 53. 06

1 .708 3 -14 0 2 53.62

1 .703 1 5 3 2 53. 79

1 .684 2 2 2 4 54.45

1 .684 1 -11 3 2 54 .45

1 .683 1 -11 3 4 54.49

1X . O f I — 13 1 6 54. 78

1.673 1 -12 2 1 54.84

1 .670 1 4 4 1 54.93

110
Aluminum Ytterbium, Al

2 Yb

Structure

Cubic, Fd3m(227), Z = 8, isostructural with

Cu2 Mg [Havinga et al., 1973].

Atom positions

16(d) 16 aluminum

8(a) 8 ytterbium

Lattice constants

a = 7.875 A [ibid.]

Volume 0 488.4 A

3

Density

(calculated) 6.175 g/cm 3

Thermal parameters

Isotropic: aluminum B = 1.0; ytterbium B = 0.5

Scattering factors

Al° [Cromer and Mann, 1968]

Yb° [International Tables, 1974]

Scale factor (integrated intensities)

Y = 1.770 x icr 3

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24 , 321.

Havinga, E. E. , Buschow, K.H.J, and van Daal,

H. J. (1973). Solid State Commun. 1_3, 621.

International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham,

Eng.) p. 101.

Calculated Pattern (Peak heights)

d(A) I hki 20 (°) „ A = 1.540598A

4.544 75 1 1 1 19.52

2.784 1 00 2 2 0 32.12

2.374 90 3 1 1 37.86

2.273 5 2 2 2 39.62

1 .969 10 4 0 0 46. 06

1.806 15 3 3 1 50.48

1 .608 35 4 2 2 57.26

1 .515 25 5 1 1 + 61 .10

1.392 15 4 4 0 67.20

1 .331 10 5 3 1 70.72

1 .245 10 6 2 0 76.44

1 .201 10 5 3 3 79.80

1 .187 1 6 2 2 80.90

1 .1 37 1 4 4 4 85.32

1.103 5 7 1 1* 38.62

1 .052 15 6 4 2 94. 10

1 .0 25 15 7 3 1 + 97.42

.984 1 8 0 0 102.98

.962 1 7 3 3 106. 38

.928 10 8 2 Z* 112.20

d(A) I hkJ> 20 (°) „ \ = 1.540598A

.909 10 7 5 1 + 1 15. 80

.880 5 8 4 0 122.06

.864 5 7 5 3+ 1 26 • 04

.839 5 6 6 4 133. 16

.826 5 9 3 1 137.84

.804 5 8 4 4 146.82

.791 5 7 5 5+ 153.44

Calculated Pattern (Integrated)

o d(A) I

hk£ 20(°) „ X = 1.540598A

"t • 3 "* f 1 1 1X 1 9. 51

O 7 A A p 2 o 3 2.12

2 .374 95 9a \ 1 37 • 86

2.273 5 p 2 2 39.61

1 .969 10 0 0 46. 07

M1 .RA7 • O w r 2 0 3 3 50. 47

1 - ft (\~? 35 2 2 57.27

1 1 ft i 61.10

1 .516 5 a 3 3 61.10

1 .392 20 A•» 4 0 67. 19

1 • O O i 5 3 70 .72

1 OAR 1 ^ o p 76. 43

i n eD 3 3 79 .80

1 . 187 1 o 2 2 80.91

1 .137 1 A 4 4 85.33

1 - 1 1 . 1 U O e 5

c= iX a a „ a p

1

1 «lwJ 1 f\ 1 f11 OO e ut

1 .U O £ o p Q4 . 1 I

1 .025 1 0 f 3 1 97.41

1 .025 5 5 3 97.41

.984 5 8 0 0 102.98

.962 5 7 3 3 106.39

.928 10 8 2 2 112.20

.928 5 6 6 0 112.20

.909 1 0 7 5 1 1 15.80

.909 1 B 5 5 1 1 5 . 80

.880 5 8 4 0 122.06

.864 5 7 5 3 126.03

.864 5 9 1 1 126. 03

.839 10 6 6 4 133. 15

.826 15 9 3 1 137.85

.804 20 8 4 4 146.83

.791 5 9 3 3 153.44

.791 5 7 7 1 153.44

.791 5 7 5 5 153.44

111
Aluminum Yttrium, Al

3 Y

Structure

Hexagonal, P6 3/mmc (194), Z = 2, isostructural

with Ni3Sn. The structure refinement was based

on two-dimensional data [Bailey, 1967]

.

Atom positions

2(c) 2 yttrium

6(h) 6 aluminum, x = 0.8534

These are a transformation of positions from

those given by Bailey [1967] , to show more clearly the relation to the isostructural com- pounds .

Po lymorphi sm This form occurs in small quantities in the residues of preparations of the high temperature

rhombohedral polymorph [ibid.]. A third form

with cubic cell a = 4.323 was found by Dagerhamn

[1967].

Lattice constants

a = 6.276(2) A

c = 4.582(1) [ibid.]

c/a = 0.7301

Volume „ 156.3 A

3

Density

(calculated) 3.609 g/cm 3

Thermal parameters

Isotropic : aluminum B

[ibid.

]

1.38; yttrium B = 0.16

Scattering factors

Al°, Y° [International Tables, 1962]

Scale factor (integrated intensities)

y = 0.986 x 10" 3

References

Bailey, D. M. (1967). Acta Crystallogr. 23_, 729.

Dagerhamn, T. (1967). Ark. Kemi 2_7, 363.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) pp. 202, 211.

Calculated Pattern (Peak heights)

CI \r\ } TJ. ^JK 9P1 ( ° \

) 0

\A

5.434 10 1 0 0 16.30

3.501 65 1 0 1 25.42

3.138 30 1 1 0 28.42

2.717 25 2 0 0 32.94

2.338 100 2 0 1 38.48

2.291 25 0 0 2 39.30

2.111 i 1 0 2 42.80

2.05S 10 2 1 0 44. 04

1.875 10 2 1 1 48.52

1 .850 10 1 1 2 49.20

1.812 5 3 0 0 50.32

1 .752 10 2 0 2 52.18

1.685 1 3 0 1 54.42

1 .569 15 2 2 0 58.80

1 .530 5 2 1 2 60.48

1.507 1 3 1 0 61.46

1 .470 5 1 0 3 63. 18

1.432 10 3 1 1 65.08

1.421 5 3 0 2 65.64

1.359 1 4 0 0 69.06

1.331 10 2 0 3 70.70

1 .303 10 4 0 1 72.50

1 .294 IS 2 2 2 73.04

1.259 1 3 1 2 75.42

1 .226 5 2 1 3 77.88

1.203 5 3 2 1 79.62

1. 186 5 4 1 0 81.00

1 .169 1 4 0 2 82.46

1 .145 1 0 0 4 84.52

1.0871 1 5 0 0 90.24

1 .0761 1 1 1 4 91 .42

1 .0730 5 3 1 3 91.76

1 .0555 1 2 0 4 93,74

1.0533 5 4 1 2 94.00

1.0460 1 3 3 0 94.86

1.0271 1 4 2 0 97. 18

1 .0151 5 4 0 3 98.72

1 .0023 5 4 2 1 100.44

.9999 5 2 1 4 100.78

.9821 1 5 0 2 103.32

.9762 1 5 1 0 104.20

.9682 1 3 0 4 105.42

•9659 5 3 2 3 105.78

.9548 5 5 1 1 107.56

.9515 5 3 3 2 108. 10

.9373 1 4 2 2 1 10.54

.9251 5 2 2 4 112.74

.9059 1 6 0 0 116.50

•9036 1 1 0 5 1 16.96

112
Aluminum Yttrium, Al ,Y - (continued)

Calculated Pattern (Integrated)

o a (a) I hkJl 20(°) „ X = 1.540598A

5.435 10 1 0 0 16. 30

3.503 60 1 0 1 25. 40

3.138 25 1 1 0 28f 42

2.718 25 2 0 0 32. 93

2.337 100 2 0 1 38. 48

2.291 20 0 0 2 39. 29

2.111 1 1 0 2 42. 80

2.054 10 2 1 0 44 < 04

1.875 10 2 1 1 48. 53

1 .850 10 1 1 2 49. 20

1 .812 5 3 0 0 50..32

1.752 15 2 0 2 52.> 18

1 .685 1 3 0 1 54 < 41

1 .569 15 2 2 0 58..81

1.529 5 2 1 2 60. 48

1 .507 1 3 1 0 61 ..46

1 .470 5 1 0 3 63 .19

1.432 10 3 1 1 65.> 09

1 .421 5 3 0 2 65..65

1.359 1 4 0 0 69. 07

1.331 15 2 0 3 70..70

1 .303 10 4 0 1 72..50

1.295 15 2 2 2 73. 03

1 .259 1 3 1 2 75..42

1 .226 5 2 1 3 77,.87

1.203 5 3 2 1 79..62

1 .186 5 4 1 0 81 .00

1 .169 5 4 0 2 82 > 46

1.145 1 0 0 4 84..51

1 .0870 1 5 0 0 90..25

1 .0760 1 1 1 4 91 .43

1.0729 5 3 1 3 91..77

1 .0556 1 2 0 4 93 • 73

1.0 533 5 4 1 2 94..00

1 .0460 1 3 3 0 94..86

1 .0272 1 4 2 0 97,. 17

1 .0152 5 4 0 3 98..71

1 .0023 10 4 2 1 100 1 45

1 .0005 1 2 1 4 100..70

.9821 1 5 0 2 103 .32

.9762 1 5 1 0 104 .20

.9682 1 3 0 4 105 .42

.9659 5 3 2 3 105 .78

.9548 5 5 1 1 107 .57

.9515 5 3 3 2 108 . 10

_ Q -3 *7 "3 1 c c 110 .54

.9252 5 2 2 4 112 .73

.9121 1 3 1 4 115 .25

.9059 1 6 0 0 116 .50

.9036 1 1 0 5 116 .96

113
Amobarbital , form I, C..H, N 0, XX 18 2 3

Calculated Pattern (Peak heights)

5-Ethyl-5-isoamylbarbituric acid o

•Hilly Lai A (A) 1 hkJ, 2R ( ° 1 = 1.54059

O U.L Lit* L. U.J. tr

iVl*"** Y"\/"\ | T T"\ T /-^ f*"1 / I 1 .k 1 *7 Q ' 1 ' V"» c~* 4— Y*1 1 z

-"* 4- 1 lVA T.T —

%

noiiui-iiiiit , ^-^/ c- / .0 — o B i ne strucLure was i y • u + 2 u u C . O U

dctclullilcU Jjy LLdVcIl dl lu V lzzini L IjO" J 10*18 10 0 o 8.68

7.46 32—J C- — 1 j 14

11-1 UHfiU

71 "I M (_.<_>! - Am11 pUoJ.LJ.Ullb nAc i (- i /~» ri c 7.03 79 l ip, CO X c . so

ocvcii iiyuj. cjy cii jjoid ±i_xuiit> wt=x (r riot, locateu in tne 6 »05 6

-aO o 1 A - ftp structure de termination All other atoms weir© in

general positions 8 ( f ). The data for H ( 112 ) appar- 5 «79 u 2 ow 15. 28

cI11_Xy 1 IdU cl xTUITo ctllU Wao (Jill J- 1- UcCl IiUUI L.11C pOWUci 5.47 2 2 J 16.18

data calculations here. 5.32 1 6 A*fr o o 16 .64

5.15 6 u o 2 17. 22

iro J.y iiioxrpi ix .~ in 5.09 4 £ 2 0 1 7 .40

A polymorph called form II is also monoclinic

with similar cell volume and space group /

c

4.996 2 1 1 17.74

(14) . The two forms crystallize simultaneously 4.870 -2 r\\j 2 18.20

from the same aqueous ethanol solution by slow 4 • 6 72 1 2 -2 2 j 1 8 .98

evaporation at room temperature [Craven and 4 .453 1 0 <* 2 19.90

Uvizzini, i .t n i n i 1 QCQ1 j.yoyj . 4.423 1 0

o«c o 2 20 . 06

Lattice constants 4.141 1 — -a 1 2 2 1.44

a = 21.481(10) A 4.001 7 5 o 2 2.20

b = 11.591(6) 3. 802 35 1 3 o 23 . 38

C — 1U. J /I (b ) 3 .733 1 0 i 2+

O CkH ft? / \ o p — y / . U / I 3 • 590 5 1 2 4. 78

a/ D — X . oD 3 • 542 4 6 0 0+ 25.12

„ /V. — n QCM7 —' 9 -~J 1 ' A 2 2 2 25 . 30

o 3 .394 aO 3 0 2 6. 24

(publxshed values: a = 2X.4bU(10jA, fc> = XX.b90(o), 3. 351 4 2 26 • 58

c = 10. 370 lb; / p = y / 4(2) [Craven ana Vizzini

,

3.264 1 2 2 27. 30

1969] )

.

3.193 6 1 1 3 27.92

VulUluc 0 3 • 1 08 3 —6 o 2 28 .70

ncco c 7\ 3 3.026 2 1 3 2 29. 50

2 .992 4 —6 2 1 4- 29 . 84

Density 2.951 5

Au 2 3 30. 26

(calculated) 1.173 g/cm 3 (measured ) 1.167 (7) g/cm 3 [Craven and Vizzini

,

2.925 2 -7 1 1 + 30. 54

J 2 .897 7 0 4 0 3 0 • 84

(-O.Q1Q » U 1 7 6 2 31. 72

Thermal parameters 2 .796 6 2 4 o 31.98

Overall isotropic B = 5.0 for hydrogen atoms. 2 .769 2

oc. 2 3 + 32 • 30

Anisotropic, for all others, as given [Craven

and Vizzini, 1969]

.

2 .698 5

-7 x 2 33.18

2 .676 3

o 4 1 33.46

Scattering factors -3 _5 o J . 3 "» C , H , N

u

, 0 [International Tables, 19d2J e o

n 4

T3 A . CA 2.546 4 4 0 35.22

Scale factors (integrated intensities)

Y = ^. '4^ X 1U 2.5 29 — i 1 4 35.46

I/I (calculated) 1.08 2 .494 -8 o 2*- 35.98

corundum 2.474 4 2 3 36 . 28

Additional patterns c . * o o c i 3 36 • 38

1. Williams [1959] 2.4 38 — 4 0 4«- 3 6. 84

PDF card 27-1596 is labelled form I but is either 2.418 = 8 2 1 + 37.16

form II or a mixture of the two forms. 2.399 -6 2 3 37.46

2 .379 -7 1 3 37. 78

References 2.336 -4 4 2 38.50

Craven, B. M. and Vizzini, E. A. (1969) . Acta 2.282 7 3 14- 39.46

Crystallogr. B25 , 1993.

International Tables for X-ray Crystallography

,

III (1962). (The Kynoch Press, Birmingham, Eng.)

p. 202.

Williams, P. P. (1959). Anal. Chem. 31^ 140.

114
Amobarbital , form I, C H N 0, - (continued)

11 18 2 3

a (a) j

X

20(°) 0 = 1.540598A

2 .253 1 -7 3 2 + 39 .98

2.243 2 1 5 1 + 40. 18

2.213 1 0 4 3 + 40.74

2 .208 1 3 5 0+ 4 0. 84

2. 1 72 1 - 3 5 41. 54

2.1 59 1 6 1

41. 80

2. 153 1 -1 3 4 4 1.92

2.120 i -e 4 2 42.62

2 • 092 1 7 3 2 + 4 3. 20

2 .059 1 5 1 4+ 4 3. 94

2 . 040 1X =1X

iX c 44 36

2.037 1 5 5 0 44 .44

2.015 1 -3 1 5 44. 96

2.0 09 1X — 1X 0V 2 1X 45.10

1 .995 1 1 X X 5+ ** J . £

1 .971 1 6 o 4 46 .00

1 .950 1 =9 3 2+ 46 .54

1.932 1 0 6 0 47.00

1 .924 1 0 4 4 + 47 . 20

1 .901 I i 5 3 + 47 • 80

1 .890 1 10 2 + 4 8.10

1 .881 i e 2 3 48.34

1.863 1 2 4 4 + 48 . 86

1 .837 1 -9 1 4«- 49. 58

1 .823 1 9 1 3 + 50.00

Calculated Pattern (Integrated)

d(A) I

X

20(°) 0 = 1.540598A

10.66 32 , ,2 0 0 8.29

10.18 1 00 1 1 0 8 .68

7.46 32 -1 1 1 1 1 . 85

7.03 81 1 1 1 1 2.57

6.06 6 3 1 0 14.61

5.80 2 0 2 0 15.28

5.48 23 = 3 1 1 16. 17

5.33 17 4 0 0 16 .62

5.15 6 0 0 2 17.22

5.09 3 2 2 0 17.40

5.05 1 0 2 1 17.55

4.997 1 3 1 1 17.74

4.875 23 -2 0 2 18.18

4.706 1 -1 1 2 1 8 .84

4 .674 13 -2 2 1 1 8. 97

4.468 1 1 1 2 1 9.77

4.461 10 2 2 1 1 9 .89

4.426 1 0 2 0 2 20. 05

4.142 1 -3 1 2 21 .43

4.001 8 5 1 0 22.20

115

a (a) I hkJ,

X

20(°) „ = 1.540598A

3.884 1 = 5 1 1 22 . 88

3.802 41 1 3 0 23.38

3.734 7 3 1 2 23. 81

3 .73 1 4 -2 2 2 23 • 83

3 .592 5 5 1 24 .77

3.553 2 6 0 0 25. 04

3 .541 2 1 3 1 25.13

3.517 5 2 2 2 25.30

3.493 1 4 0 2 25.48

3.394 1 3 3 0 26 . 23

3.352 4 -5 1 2 26 . 57

3.266 1 -4 2 2 27.29

3.195 7 1 1 3 27.90

3 . 1 69 1 3 3 1 2 8.14

3.108 3 - e o 2 2 8.70

3.090 1 = i 3 2 28 .87

3.026 2 l 3 2 29.49

2.992 4 -6 2 1 29. 84

2.992 1 4 2 2 29 . 84

2 .952 6 o 2 3 3 0. 25

2.945 x 7 o 3 0. 32

2.926 1 -2 2 3 30.53

2.925 1 -7 1 1 30.53

2.898 8 0 4 0 30 • 83

2.827 1 6 2 31. 63

2.8 19 1 _ e 3 1 31.72

2.796 7 2 4 0 31 . 98

2.789 1 0 4 1 3 2.06

2.771 ii o 3o TO_':*, O D £. O

i o u o 2 • j 1 2.701 1 c 3 \ 71. -> —' •

11 A*"V 2.699 6 -7 1 2 33.17

2.677 3 2 4 1 33.45

2.665 1 8 0 0 33 .fei 2.595 3 -5 3 2 34 , 54

2.575 1 = i 3 3 3 4.81

2.573 6 0 0 4 34.84

2.546 1 4 4 0 35. 23

2.530 1

. i 1 4 35 . 45

2.520 1 1 3 3 35.60

2.495 2 — 8 0 2 3 5.97

2.491 1 = 2 4 2 36.03

2.487 1 -3 3 3 36.08

2.474 1 4 2 3 3 6. 29

2 .467 1 5 3 o o « o o

2.418 1 — 8 2 1 O f . X D 2.399 1 -e 2 3 37.46

2 .379 1 -7 1 3 37.78

2 .337 1 -4 4 2

2.288 1 -5 1 4 O 7 • O *J

2.2 82 1 7 3

2.255 1 -1 5 1 39.94

2 .254 1 -7 3 2 39.97

2.246 1 6 4 0 40. 12

2 .243 2 1 5 1 40.18
Amobarbital , form I, C. H N 0. - (continued)

XI 18 2. 3

o d(A) I hkS.

X

20(°) „ = 1.540598A

2.218 1 =6 0 4 40.65

2.214 0 4 3 40.73

2.207 9 1 1 40. 85

2.204 3 5 0 40.92

2.172 ! -3 5 1 41 . 54

2.159 1 6 4 1 41.80

2.153 -1 3 4 41 .93

2.119 J -e 4 2 42.62

2. 093 7 3 2 43. 19

2.093 l 1 5 2 43. 19

2.0 59 1 5 1 4 43.95

2.041 -

1

1 5 44.35

2.037 J 5 5 0 44 .45

2.014 j -3 1 5 44. 96

2.008 -10 2 1 45.12

1 .998 1 3 5 2 45.34

1 .995 1 1 5 45. 43

1 .972 J 6 0 4 45.99

1 .951 j -9 3 2 46. 52

1 .949 = 2 2 5 46.57

1 .932 1 0 6 0 47.00

1 .891 -8 4 2 4 8.08

1 .889 10 0 2 48.13

1 .881 } 8 2 3 48 .34

1 .837 -9 1 4 49.58

1 .823 1 9 1 3 49 .99

116
Amobarbital, form II, C_.H,JL0,

11 13 2 3

Synonyms

5-Ethyl-5-isoamyl barbituric acid

Amytal

Structure

Monoclinic, P2]/c (14) , Z = 8. The structure was determined by Craven and Vizzini [1969]

.

Atom positions

Fourteen hydrogen atoms were not located in the

structure determination. All other atoms were in

general positions 4(e). Data for H(112), molecule

B, appeared to be in error and was omitted from

the powder data calculations here.

Polymorphism

A polymorph, form I, is also monoclinic with similar cell volume and space group C2/c (15) . The

two forms crystallize simultaneously from the same aqueous ethanol solution by slow evaporation

at room temperature [Craven and Vizzini, 1969]

.

Lattice constants

„

a = 10.282(6) A

b = 22.602(10)

c = 11.680(6)

3 = 109.1(3)

International Tables for X-ray Crystallography

,

III (1962). (The Kynoch Press, Birmingham, Eng.)

p. 202.

(published values:

c = 11.679(6) , 6

= 1969]

)

a = 10.281(6)A, b = 22.601(10),

109° 6(2)' [Craven and Vizzini,

CD cell: a = 11.680(6)A, b = 22.602(10),

c = 10.282(6), 3 = 109.1(3)°; sp. gp. P?i/a;

a/b = 0.5167; c/b = 0.4549.

Volume „ 2564.9 A

3

Density

(calculated) 1.172 g/cm

(measured) 1.185(7) g/cm [Craven and Vizzini,

1969]

Thermal parameters

Overall B = 5.0 for hydrogen atoms

Anisotropic for all others, as given [Craven and

Vizzini, 1969].

Scattering factors

C°, H°, N°, 0° [International Tables, 1962]

Scale factor (integrated intensities)

Y = 2.847 x 10" 3 I/I „ (calculated) 1.12 corundum

Additional patterns

1. PDF card 23-1682 [Eli Lilly and Co.,

Indianapolis, Ind.

]

2. PDF card 27-1596 [Cleverly and Williams,

1959]

.

The card is labelled "Amobarbital I," but is

apparently form II given here.

References

Cleverly, B., and Williams, P. P. (1959). Tetrahedron 7_, 277.

Craven, B. M. and Vizzini, E. A. (1969) . Acta

Crystallogr. B25 , 1993.

117

Calculated Pattern (Peak heights)

o d (A) I nKJc 2t> ( ) „ A — i . DfUJoyoA

1 1 .30 1 00 O 2 0 7.82

9 .91 53 1 1 8. 92

8.93 1 2 1 1 o 9 . 90

7.36 1 1 2 o 1 2 .02

6 .98 5 8 TM 1 2 1 12. 68

6.21 1 U 3 1 14.24

5.95 16 1 3 0 14.88

5.6 5 4 0 4 o 1 5 • 68

5.52 40 1 2 1 + 1 6 • 04

5 .36 5 U 1 2 1 6 . 54

5.05 2 _ «1 2 2 17.54

4.962 7 U 2 2 + 17 .86

4 .855 22 2 o o 18. 26

4.762 1 0 -1 4 1 18.62

4.521 " 1 3 2 19 • 62

4.436 1 1 _ o 0 2 20. 00

4.354 1 ^2 1 2 20.38

4.180 1 2 0 5 21. 24

4.1 30 2 -2 2 2 21.50

3.767 22 0 6 0 23.60

3.675 7

_ 1 2 3 + 24.20

3.630 c r\u 1 3 24.50

3.565 x 0 6 1 24 .96

3 .490 6 -2 4 2+ 25. 50

3 .269 5

—. -ao 1 2 27 • 26

3.204 2 _ o 3 3+ 27. 82

3 .166 3

o

c. 0 2 28. 16

3.0 97 1 3 0 7 28 • 80

3. 050 2 2 2 29 . 26

3.026 -3 3 2 29. 50

2.992 2

oc. 5 1 29.84

2.929 2 o 4 1 + 30.50

2.872 2 -2 2+ 31.12

2 .826 5 0 3 o 3 1 .64

2 .786 i u 7 2+ 3 2.10

2.759 1 0 0 4 32.42

2.730 2 1 4 3 32.78

P£~ -• A7Q D r ii 0 2 4 3 3.42

C <ODO = 3 c oc —4 u 2 35.14

2.546 5 2 1 3 35. 22

2.510 1 2 7 1 35 . 74

2.448 1 0 9 1 + 36 .68

2.425 2 2 6 2+ 3 7. 04

2.295 1 -1 9 2 39.22

2.223 1 -4 5 1 + 40.54

2.128 1 1 1 0 1* 42.44

2.109 1 2 8 2 + 42.84

2.004 1 2 7 3 + 45. 20

1 .999 1 -5 2 1 45.34
Amobarbital, form II, C H N 0 - (continued)

11 18 2 3

d(A) I

\

20(°) „ = 1.540598A

1 .981 2 —4 5+ 4 5.76

1 .883 1 0 12 0+ 48.30

1 .774 1 3 3 4 51 .46

Calculated Pattern (Integrated)

d(A) 20(°) 0 1.540598A

1 1 .30

9 .92

8.93

7.37

6 .98

6.22

5.95

5.65

5.53

5 .52

5.36

5.06

4 .979

4.959

4 .858

4.766

4 .525

4 .463

4.452

4.437

4 . 354

4.217

4.183

4.1 30

3.767

3 .684

3.676

3.631

3.565

3 .501

3.490

3.270

3 .207

3.168

3 .099

3.092

3. 064

3.051

3.026

3.007

2.992

2 .929

2 .921

2.872

2 .825

1 00

53

1 2

1 60

1

i e3

25

19

5

13

5

24

10

6

2

1

1 1

13

1 32

25

3

55

12

5

e

l3

14

23

9

6

1

2

2

12

6

0

0

1

1 -1

0

10

10

0

-1-2

0

2

- 1 -12

0

-2

-2

10-2

0

2

-10

0-2

= 2•3

-2

2

0

1

12

-3

1

2-3

2

= 2

0

2

1

12

2

3

3

4

2

0

12

12

0

4

3

2

3

0

14

5

2

6

4

2

16

1

4

13

0

7

5

7

23

2

54

3

6

8

0

10

0

1

10

0

12

2

2

12

0

12

0

2

2

2

112

0

0

3

3

1

2

2

3

2

1

2

0

2

2

3

1

12

2

0

7.82

8. 91

9 .90

12.00

12.67

14.22

14.87

15.67

16.02

16. 05

16. 52

17.51

17.80

17.87

1 8.25

le.eo

19. 60

19.83

1 9. 93

20 .00

20.38

21 . 05

21 .22

21.50

23.60

24 . 14

24. 19

24 .49

24.96

25.42

25.50

27.25

27. eo 28.14

28.79

28.85

29.12

29. 25

29 .49

29. 69

29. 84

30 .49

30. 59

31.12

31 .64

a (a) I hkH

X

20(°) 0 = 1.540598A

c. « f O f 1 0 7 2 3 2.09

2.759 1 0 0 4 32.42

2.731 2 1 4 3 32.77

2*681 1 0 2 4 33.40

2.668 1 -3 5 2 33.56

C o ~j ^ c. T -4 0 2 35.13

2 .541 4 2 1 3 35.29

2*510 1 2 7 1 35.74

*£ • *r £ O

J 2 6 2 37 . 05

*C O *t 1 3 2 3 8. 42

-1 9 2 39. 21

2.224 1 -4 5 1 40.53

2.005 1 2 7 3 45. 19

1 - QCQ

1

-5 2 1 4 5.34

1 .982 -4 1 5 45.75

1 .830 = 3 3 6 49.79

1 .775 3 3 4 51 .45

118
Amphetamine Sulfate, d-, CH N.O.S

18 28 2 4

Synonyms

(+) -Methylphenethylamine sulfate

d-Benzedrine sulfate

Dexedrine sulfate

d-l-Phenyl-2-aminopropane sulfate

Structure

Monoclinic, P2± (4) , Z = 4. The structure was determined by Bergin and Carlstrom [1971]

.

Atom positions

25 atoms in general positions 2 (a) . The hydrogen

atom positions were not determined [ibid.].

Lattice constants

a = 10.509(2) A

b = 6.350(1)

c = 31.338(5)

6 = 94.99(6)°

(published values: a=10. 508(2) A, b=6. 350(1),

c=31.336(5), B=94.99(6)° [Bergin and Carlstr3m,

1971])

.

CD cell: a=31. 338(5) A, b=6. 350(1), c=10. 509(2),

6=94.99(6)°; sp. gp. P2 1? a/b=4.9351; c/b=1.6550.

Volume 0 2083.3 A

3

Density

(calculated) 1.175 g/cm 3 (measured) 1.172(2) g/cm 3 [Bergin and Carlstrom,

1971]

Thermal parameters

Isotropic B., estimated from 6i i , 822' 833 for

each atom.

Scattering factors

C°, N°, 0°, S° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 1.318 x 10" 3 I/I , (calculated) 1.16 corundum

Additional pattern

1. Folen [1975]

(1971) . Acta CrysReferencesBergin, R. and Carlstrom, D. tallogr. B27 , 2146.

Folen, V. A. (1975) . J. Forens. Sci. 20, 348.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Calculated Pattern (Peak heights)

d(A) hkS, 2G(°) 0 1. 540598A

15.60

7.80

6.215

5.878

5.420

5.298

5.199

5.093

5.058

4.908

4.844

4.726

4.5 35

4 .449

4.363

4.191

4.037

4.008

3.973

3.897

3.844

3.675

3.548

3.498

3.435

3.371

3.293

3.257

3.239

3.173

3.110

3.064

3.019

2.996

2.940

2.875

2.833

2.759

2.714

2.695

2.656

2 .61 8

2.589

2.529

2 .4702

2.3053

2.2587

2 .1822

2.0953

2.0607

00 0 0 2 5.66

9 0 0 4 1 1 .34

3 0 1 1 14.24

7 0 1 2 1 5 .06

1 8 0 1 3 + 16.34

4 1 1 1 1 6. 72

26 = 1 1 2+ 17. 04

33 -2 0 2 + 17.40

3 1 1 1 2 1 7. 52

1 4 -1 1 3 + 1 8 • 06

7 -2 0 3 + 18.30

1 8 1 1 3 1 8.76

8 -2 0 4* 19.56

4 0 1 5 1 9. 94

46 1 1 4 20.34

23 -2 0 5 21.18

7 2 1 0+ 22. 00

5 1 1 5 22 . 16

4 2 1 1 + 2 2.36

2 0 0 8 22. 80

1 6 = 1 1 6+ 23.12

3 1 1 6 24.20

6 -2 0 7 25.08

2 3 0 0 + 25.44

1 3 0 1 25. 92

3 1 1 7 26 • 42

1 -3 0 4 + 27.06

1 2 0 74- 27.36

2 = 1 1 8 27 .52

3 0 2 0 28.10

1 0 0 2 2 28. 68

5 -3 1 1 29.12

e 3 1 1 + 2 9.56

6 -3 1 3 29. 80

7 0 2 4 30.38

4 3 1 3 31.08

1 -3 1 54- 31 . 56

1 -1 1 10 + 32 .42

2 2 2 0+ 32 • 98

1 -2 2 2 + 33.22

2 — 2 2 3+ 33 • 72

1 _ 3 7+ 34 . 22

2 4 0 1 + 34.62

1 2 2 4 35.46

1 1 1 1 1 36.34

1 1 1 1 2 39 .04

2 -2 0 13 + 39 .88

1 -2 2 9+ 41 . 34

1 2 2 9 + 43.14

1 - 1 3 2 + 43. 90

119
Amphetamine Sulfate, d-, C 18

H 28N 2°4S " ( continued )

o d (A) I nXx. 2Q( ) a

1A = 1. D40DybA

2.0519 1 1 3 2 44.10

2.0137 1 -1 3 4+ A4.98

2.0078 1 -2 2 11 + 45.12

1 Q Q Q <£, 1 • V o o o 1 Od.

1 .9157 1 1 3 6+ 47.42

1 .8850 1 4 2 5+ 4 3.24

Calculated Pattern (Integrated)

0 j /as J. 'Ul ) o X = 1.540598A

15.61 100 0 0 2 5.66

7.80 9 0 0 4 1 1 .33

7.72 1 - 1 0 3 1 1 .45

6.223 3 0 1 1 14.22

5 .882 7 0 1 2 1 5. 05

5.429 9 1 1 0 16.31

5.421 10 0 1 3 16.34

5.390 1 -1 1 1 16.43

5.309 2 1 1 1 16.69

5 .237 2 -2 o 1 1 6. 92

5.235 5 2 0 0 16.92

5.203 1 0 0 0 6 17.03

5.201 14 -1 1 2 1 7. 03

5.098 24 -2 0 2 17.38

5.091 7 2 o 1 17.41

5.058 26 1 1 2 17.52

4.926 7 0 1 4 17.99

4.905 10 -1 1 3 18.07

4.849 4 -2 0 3 1 8.28

4.838 2 2 0 2 18.32

4.727 20 1 1 3 18.76

4.554 4 -1 1 4 19.48

4.534 6 -2 0 4 19.57

4.452 2 0 1 5 19.93

4.366 51 1 1 4 20.33

4.195 22 = 2 0 5 21 . 16

4.182 5 2 0 4 21.23

4.040 3 -2 1 1 21 .98

4 .039 4 2 1 0 21 .99

4.008 4 1 1 5 22. 16

3.976 1 = 2 1 2 22.34

3.972 2 2 1 1 2 2.36

3.902 2 0 0 8 22.77

3.862 4 -2 0 6 23.01

3.854 1 -2 1 3 23. 06

3.850 4 2 0 5 23.08

3.848 1 2 1 2 23.09

3.844 1 1 -1 1 6 23.12

3.675 4 1 1 6 24.20

3.551 6 -2 0 7 25.06

o

j3 /TV \ a (A) I nXx, 20 ( ) 0

- A = 1 . b4(_oyoA

3.540 1 2 0 6 25. 14

3.525 2 -1 1 7 25.24

3.502 1 -3 0 1 25 .41

3 .490 1 3 0 0 25. 50

3.435 1 3 0 1 25 . 92

3.372 4 1 1 7 26.41

3.239 2 -1 1 8 27.52

3. 175 4 0 2 0 28.08

3. 159 1 0 2 1 28.23

3.122 2 0 0 10 28.57

3.111 10 0 2 2 28.67

3.103 1 1 1 8 28.75

3.067 4 -3 1 1 29.10

J

"3 . ACQ 0 bo 1 3 1 0 2 9.18

*a A a c 1 =*3 1 2 29 • 30

3.038 1 1 2 0 29.37

3.037 1 0 2 3 29.39

3.031 1 — 1 2 1 29 .44

3 .021 5 3 1 1 2 9. 54

3.015 2 = 2 0 9 29.61

2 .997 6 -3 1 3 29. 79

2.941 8 0 2 4 30.37

5 3 1 3 31.08

2.865 1 1 1 9 31.19

2.833 1 -3 1 5 31.55

2.761 j -1 1 1 0 32 .40

2.715 2 2 0 32.97

2 .6 95 1 —2 2 2 3 3.21

i: .o 56 1 - 2 2 3 3 3. 72

2.589 1 4 0 1 34 .61

2.529 j 2 2 4 35.47

2.4 699 » 1 1 1 1 36.34

2.4 526 1 2 2 6 36 .61

2 . 3060 1 1 1 1 2 39 . 03

2 .2585 -2 0 1 3 39. 88

2.1 862 1 = 2 2 9 41 .26

2 .061

2

— 1 3 2 43 • 89

2.0520 1 3 2 44. 10

2.0137 -1 3 4 44.98

1 .8849 4 2 5 4 8.24

120
Antimony Cobalt, CoSb

Structure

Hexagonal, P63/mmc (194) , isostructural with

NiAs, from powder data [Fiirst and Halla, 1938].

Atom positions

2(c) 2 antimony

2(a) 2 cobalt

Lattice constants

a = 3.880 A

c = 5.185 [Rosenqvist, 1953]

c/a = 1.3363

Volume 0 67.6 A

3

Density

(calculated) 8.876 g/cm 3

Thermal parameters

Isotropic: cobalt B = 1.0; antimony B = 0.75

Scattering factors

Co 0

, Sb° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 0.638 x 10 -3

References

Cromer, D. T. and Mann, J. B (1968) . Acta

Crystallogr. A24

,

321.

Fiirst, U. and Halla F. (1938) Z. Phys. Chem.

Abt. B40 , 285.

Rosenqvist , T. (1953) . Acta Met . 1, 761.

Calculated Pattern (Peak heights)

a (A) I hkil 20 (°) „ X = 1.540598A

2.819 100 1 0 1 31 .72

2.592 5 0 0 2 34.58

2.053 50 1 0 2 44.06

1.940 45 1 1 0 46.80

1 .598 15 2 0 1 57.62

1 .553 5 1 1 2 59.46

1.537 10 1 0 3 60. 16

1 .410 10 2 0 2 66.24

1 .296 5 0 0 4 72.92

1.234 10 2 1 1 77.28

1.205 5 2 0 3 79.50

1.141 10 2 1 2 84.96

1 .120 5 3 0 0 86.90

1 .078 1 0 1 1 4 91 .24

1 .028 1 3 0 2 97.04

1.0 23 5 2 1 3 97. 64

.991 1 1 0 5 102.04

.970 5 2 2 0 105. 14

.917 5 3 1 1 1 14.24

.909 1 2 2 2 1 15.96

d (A) I hkil 20 (°) 0 X = 1.540598A

.882 1 2 0 5 121 .60

• 877 5 3 1 o 1 O O £3ooO .848 5 3 0 4 130.70

.837 1 1 0 6 133.96

.829 1 4 0 1 136.54

.820 5 3 1 3 139.78

.803 5 2 1 5 147.06

.799 1 4 0 2 149. 12

.789 1 1 1 6 154.74

Calculated Pattern (Integrated)

d(A) I hkil 20(°) „ X = 1.540598A

2.820 100 1 0 1 31 .71

2.593 5 0 0 2 34.57

2.053 50 1 0 2 44.08

1 .940 50 1 1 0 46. 79

1.598 15 2 0 1 57.63

1 .553 5 1 1 2 59 . 46

1.537 15 1 0 3 60. 16

1.410 15 2 0 2 66.23

1 .296 5 0 0 4 72.92

1.234 1 0 2 1 1 77. 28

1 .205 5 2 0 3 79.50

1.141 1 0 2 1 2 84. 97

1.120 5 3 0 0 86.90

1 .078 10 I 1 4 91 .24

1 .028 1 3 0 2 97. 04

1.023 5 2 1 3 97.64

.991 5 1 0 5 102.04

.970 5 2 2 0 105. 14

.917 5 3 1 1 114.24

.908 1 2 2 2 1 1 5 . 97

.882 5 2 0 5 121 .60

.877 5 3 1 2 122.88

.848 10 3 0 4 130.71

.837 5 1 0 6 133.96

.829 5 4 0 1 136.54

.820 10 3 1 3 139.79

.803 10 2 1 5 147.06

.799 5 4 0 2 149. 12

.789 5 1 1 6 154.75

121
Antimony Cobal t, CoSt>

2

Structure

Monoclinic, P2j/c (14), Z = 4, isostructural with

C0AS2 and FeAsS. The structure was determined by

Zhdanov and Kuz'min [1962], and confirmed by

Kjekshus [1971]. Previously, the structure was assumed to be orthorhombic.

Atom positions

All atoms were in general positions.

Lattice constants

„

a = 6.5081(3)A

b = 6.3883(4)

c = 6.5434(3)

6 = 117.660(4) 0

CD cell: a = 6.5434(3), b = 6.3883(4),

c = 6.5081(3), 6 = 117.660(4)°;

Sp.Gp. P2 1 /a(14); a/b = 1.0243,

c/b = 1.0188

(Published values: a = 6.5077(3), b = 6.3879(4),

c = 6. 5430(3), 6 = 117.660(4) [Kjekshus, 1971].)

Volume 0 240.96 A

3

Density

(calculated) 8.337 g/cm 3 (measured) 8.30 [Kjekshus, 1971]

Thermal parameters

Isotropic: overall B = 0.16

Scattering factors

Co 0

, Sb* [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 0.329 x 10 3

Additional pattern

1. PDF card 4-0890 [Furst and Halla, 1938].

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24, 321.

Furst, U. and Halla, F. (1938). Z. Phys. Chem.

Abt. B, 40, 285.

Kjekshus, A. (1971). Acta Chem. Scand. 25_, 411.

Zhdanov, G. S. and Kuz'min, R. N. (1961). Sov.

Phys. Crystallogr. 6, 704.

Calculated Pattern (Peak heights)

d(A) I hkJt 20 (°) „ X = 1.540598A

5.764 1 1 0 0 1 5.36

4.203 1 -1 1 1 21.12

2. 986 20 1 1 1 29.90

2.897 25 0 0 2 30.84

2.882 30 2 0 0 31.00

2.773 1 00 -1 2 1 32.26

2.638 55 0 1 2 33.96

2.627 65 2 1 0 34. 1 0

2.557 20 -2 1 2 35.06

2.210 5 1 0 2 40.80

2. 146 1 0 2 2 42.08

2. 140 5 2 2 0 42.20

2.102 10 -2 2 2 43. 00

2. 089 1 1 1 2 43.28

2.045 25 -1 1 3 44.26

2.033 25 -3 1 1 44.52

2.016 5 -2 1 3 44.92

1 .989 1 0 -

1

3 1 45. 56

1. 849 1 0 1 3 49.24

1.80 1 35 1 3 1 50.64

1 .787 25 -3 1 3 + 51 .06

1 .782 20 -3 2 1 51 .22

1.716 5 0 3 2 53.36

1.713 1 0 2 3 0 53.46

1. 689 15 2 0 2 54 .28

1 .653 1 0 2 3 55 .56

1 .634 5 -2 0 4 56.24

1.626 5 -4 0 2 56.56

1 .608 5 -3 2 3 57.24

1 .5969 5 0 4 0 57.68

1. 5834 5 -2 1 4 58.22

1 .5755 5 -4 1 2 58.54

1 .5355 1 -1 4 1 + 60.22

1.5318 1 2 3 1 60.38

1 .5159 5 -1 3 3 61 .08

1.51 15 5 -3 3 1 + 61 .28

1. 4548 1 -2 2 4 63.94

1 .4488 5 -4 2 2+ 64.24

1 .4443 10 1 2 3 64.46

1.4404 1 5 3 2 1 + 64.66

1.4128 1 0 1 4 66.08

1 .4057 5 4 1 0 66.46

1 .40 1 5 5 -3 3 3 66.68

1 .3960 1 -4 0 4 66.98

1 .3861 1 0 -2 4 2 67.52

1.3638 5 -4 1 4 68.78

1.3403 1 3 0 2 70.16

1.3194 1 0 2 4 71 .44

1 .3137 1 4 2 0 71.80

1 .28 89 1 1 3 3 73.40

1 .2859 5 3 3 1 73.60

1 .2791 1 -2 1 5+ 74. 06

122
Antimony Cobalt, C0SD2 - continued

5.764

4.204

2.986

2.910

2.898

2.882

2.792

2.773

2.639

2.627

2.558

2.210

2.146

2. 140

2. 102

2.088

2.045

2.034

2.016

1.990

1 .849

1.801

1.788

1 .787

1.781

1.716

1.713

1.693

1 .689

1.653

1.634

1.626

1.608

1.5971

1.5833

1.5757

1 .5355

1 .5316

1.5159

1.5114

1.5106

1.4549

1.4490

1 .4489

1 .4442

1.4411

1 .4404

1.4130

1.4058

1.4014

1

1 20

1 20

25

15

100

50

50

20

5

1

1 10

1 25

25

1 15

1 40

1 0

20

1 0

5

5

1 15

1

5

5

5

5

5

5

1

15

5

1

1

1

1 10

1

1 0

15

5

1 -1

1 -1

0

2

-2

-1

0

2

-2

1O

2

-2

1 -1

-3

-2

-1

0

1 -1

-3

-3

0

2

-2

2

0

-2

-4

-3

0

-2

-4

-1

2

-1

-3

-3

-2

-4

0

1

4

3

0

4

-3

0

1

1

10

0

0

2

1

1

10

2

2

2

1

1

1

13

13

2

12

3

3

3

0

2

0

0

2

4

1

14

3

3

3

12

2

0

2

0

2

1

13

0

1

12

2

0

2

12

0

2

2

2

0

2

2

3

13

1

3

13

3

1

2

0

2

2

3

4

2

3

0

4

2

1

13

1

4

4

2

4

3

0

14

0

3

1 5.36

21 . 12

29.90

30.70

30.83

31.00

32. 03

32.26

33.94

34.10

35.05

40.80

42. 07

42.20

42.99

43.29

44. 26

44.51

44.93

45.55

49.24

50.63

51 .03

51.07

51 .25

53.35

53.46

54. 12

54.27

55.55

56.24

56.56

57.24

57.67

58.22

58.53

60.22

60.39

61 .08

61 .28

61 .32

63.94

64.23

64.23

64 .47

64.62

64 .66

66.07

66.45

66.69

a (2) I 20 (°)

A = 1.540598(E)

1 .3959 1 -4 0 4 66.99

1.3863 1 0 -2 4 2 67.51

1 . 36 37 5 -4 1 4 68. 78

1 .3403 1 3 0 2 70.16

1.3195 1 0 2 4 71 .43

1.3136 1 4 2 0 71.81

1.2889 1 1 3 3 73.40

1 .2861 5 3 3 1 73 .59

123
Antimony Cobalt Titanium, CoSbTi

Structure

Cubic, FU3m (216), Z=4, isostructural with AgAsMg

[Webster and Ziebeck, 1973] , from x-ray and neutron powder data.

Atom positions

4(a) 4 cobalt

4(c) 4 titanium

4(d) 4 antimony

Lattice constant

a = 5.884 A [ibid.

]

Volume 0 203.71 A

3

Density

(calculated) 7.454 g/cm 3

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 0

, Sb°, Ti° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 0.660 x 10" 3

References

Cromer, D.T. and Mann, J.B. (1968). Acta Crystallogr. A24 , 321.

Webster, P. J. and Ziebeck, K. R. A. (1973). J. Phys. Chem. Solids 34_, 1647.

Calculated Pattern (Peak heights)

0 a va; T

J. nKJc 2fc> ( ) 0 A

3.396 55 1 1 1 26.22

2.942 35 2 0 0 30. 36

2.081 1 00 2 2 o 43 . 46

1 .774 20 3 1 1 51. 48

1 .698 5 2 2 2 53.94

1 .471 15 4 0 0 63. 16

1 .350 5 3 3 1 69. 60

1 .316 5 4 2 o 71. 68

1.201 20 4 2 2 79.78

1 .1324 5 5 1 1 + 85.72

1.0401 5 4 4 0 95 . 56

.9946 5 5 3 1 1 01 . 52

.9806 5 4 4 z* 103. 54

• 9304 1 0 6 2 o 111. 78

.8973 1 5 3 3 1 16.28

.8871 1 6 2 2 120.54

.8493 5 4 4 4 130. 18

.8239 5 7 1 1 + 138.42

.8160 1 6 4 0 141 .48

.7863 15 6 4 2 156.86

Calculated Pattern (Integrated)

d(A) I hki. 20 (°) „ X = 1.540598A

3.397 50 1 1 1 26.21

2.942 30 2 0 0 30.36

2.080 1 00 2 2 0 43.47

1 .774 20 3 1 1 51 .47

1 .699 5 2 2 2 53.94

1 .471 15 4 0 0 63. 16

1 .350 5 3 3 1 69.59

1 .316 10 4 2 0 71 . 67

1 .201 25 4 2 2 79.78

1.1324 5 5 1 1 85.73

1 .1324 1 3 3 3 85.73

1 .0402 5 4 4 0 95.56

.9946 5 5 3 1 1 0 1 . 52

.9807 5 4 4 2 103.53

.9807 1 6 0 0 103.53

.9303 1 0 6 2 0 1 1 1 .78

.8973 1 5 3 3 11 8.29

.8870 5 6 2 2 120.54

.8493 5 4 4 4 130. 19

.8239 5 5 5 1 138.43

.8239 5 7 1 1 138 .43

.8160 5 6 4 0 141.48

.7863 50 6 4 2 156.86

124
Antimony Cobalt Vanadium, CoSbV

Structure

Cubic, F43m(216) , Z = 4, isostructural with

AgAsMg, from powder data [Kripyakevich and

Markiv, 1963].

Atom positions

4(d) 4 antimony

4(a) 4 cobalt

4(c) 4 vanadium

Lattice constant

a = 5.796 A [ibid.]

Volume 0 194.71 A

3

Density

(calculated) 7.902 g/cm 3

Additional pattern

1. PDF card 26-104 [Terada et al. , 1972]

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 0

, Sb°, V° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

y = 0.652 x lO" 3

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24 , 321.

Kripyakevich, P. I. and Markiv, V. Ya. (1963).

Dopov. Akad. Nauk Ukr. RSR 12_, 1606.

Terada, M. , Endo, K. , Fujita, Y. , and Kimura,

R. (1972). J. Phys. Soc. Jap. 3_2, 91.

Calculated Pattern (Peak heights)

0 d (A) I hkX. 20(°) „ X = 1.540598A

3.346 50 1 1 1 26.62

2.897 35 2 0 0 30. 84

2.049 100 2 2 0 44. 16

1 .747 20 3 1 1 52.32

1.673 5 2 2 2 54.82

1 .449 10 4 0 0 64.22

1 .330 5 3 3 1 70.80

1 .296 5 4 2 0 7 2.94

1 .183 20 4 2 2 81 .24

1.115 5 5 1 1«- 87.36

1 .025 5 4 4 0 97.50

.980 5 5 3 1 103.68

.966 5 4 4 2 + 105.76

.916 10 6 2 0 1 1 4 . 40

.884 1 5 3 3 121.26

.874 1 6 2 2 123.66

S

A*¥ 4 4 134.08

.812 5 7 1 1 + 143.28

.804 1 6 4 0 146.82

Calculated Pattern (Integrated)

d(A) I hk£ 20(°) 0 A = 1.540598A

3.346 45 1 1 1 26.62

2.898 30 2 0 0 30.83

2.049 100 2 2 0 44 . 16

1 .748 20 3 1 1 52.31

1 .673 5 2 2 2 54.82

1.449 IS 4 0 0 64.23

1 .330 5 3 3 1 70.80

1 .296 10 4 2 0 72.93

1.183 25 4 2 2 81 .25

1.115 5 5 1 1 87.35

1.1 15 1 3 3 3 87.35

1.025 5 4 4 0 97.49

.980 5 5 3 1 103.67

.966 5 4 4 2 10 5.77

.966 1 6 0 0 105.77

.916 1 0 6 2 0 114.40

.884 1 5 3 3 121 .27

.874 5 6 2 2 123.66

.837 5 4 4 4 134.08

.812 5 5 5 1 143.28

.812 5 7 1 1 143.28

.804 5 6 4 0 146.82

125
Barbital , form I

' C

8

H12N 2°3

Synonyms

5, 5-Diethylbarbituric acid, form I Diemal

Veronal

Diethylmalonylurea

Structure

Hexagonal, R3 (148) , Z = 18. The structure was determined by Craven, Vizzini, and Rodrigues

[1969]

.

Atom positions

All atoms are in general positions 18(f).

Polymorphism

Six forms of barbital have been reported though

forms V and VI have not been isolated as single

crystals. Form I described here is the most stable. Crystals of forms I, II, and IV were obtained

from the same ethanol solution by slow evaporation at room temperature [ibid.].

Lattice constants

a = 26.923(6) A

c = 6.828(9)

c/a = 0.2536

O (published values: a = 26.921(6)A, c = 6.828(9)

[Craven et al. , 1969] )

.

Volume 0 4286.2 A

3

Density

(calculated) 1.284 g/cm 3 (measured) 1.287(7) g/cm 3 [Craven et al. , 1969]

Thermal parameters

Isotropic B., estimated from 8i i

, 622' 3 3 3 for

each atom.

Scattering factors

C°, H°, N°, 0° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 2.484 x 10" 3 I/I , (calculated) 1.02 corundum

Additional patterns

1. PDF card 5-129 [Huang, T.-Y. , 1951]

2. Williams [1959]. The pattern appears to

represent a mixture of forms I and II.

References

Craven, B.M., Vizzini, E.A., and Rodrigues, M.M.

[1969]. Acta Crystallogr. B25 , 1978.

Huang, T.-Y. (1951). Acta Pharm. Int. 2^, 95.

International Tables for X-ray Crystallography,

III (1962). (The Kynoch Press, Birmingham, Eng.)

p. 202.

Williams, P. P. (1959). Anal. Chem. 31, 140.

Calculated Pattern (Peak heights)

d(A) I hkZ

A

20(°)

= 1.5405S

3.46 14 1 1 0 6. 56

7.77 100 3 0 0 1 1 .38

6 .72 7 2 2 0 13.16

6.54 8 1 0 1 13.52

5 .89 5 0 2 1 1 5. 04

5.39 70 1 2 - 1+ 16.42

5. 09 65 1 4 0 17.42

4.69 25 3 1 -1 + 18.90

4 .48 9 3 3 0 1 9.78

4.21 8 3 2 1+ 21.10

3.88 6 6 0 0 2 2. 88

3 .85 7 0 5 1 23.08

3.73 7 2 5 0 23.82

3.70 5 4 2 - 1 + 24. 02

3.57 8 5 1 1 + 24.94

3.36 14 4 4 0 26.48

3 .34 1 2 3 4 - 1 + 26.66

3.28 2 2 0 2 27 .20

3.18 8 1 2 2 28. 02

3.15 9 6 1 - 1 28.28

3.09 23 1 7 0+ 28.90

3.02 1 0 1 3 -2+ 29.58

2 .994 5

c 3 - 1 + 29. 82

2.938 4 0 4 2 + 30.40

2.877 3 2 3 2 31 . 06

2.754 4 5 0 2 32.48

2.735 2 4 5 -1 + 32 .72

2.645 4 1 5 2 33. 86

2.629 1 1 7 2 = 1 34. 08

2.590 4 9 0 0 34. 60

2.543 8 2 8 0 35.26

2.490 2 4 6 1 36 .04

2.418 1 4 7 0 37.16

2.301 5 1 9 1 + 39. 12

2.276 2 0 0 3 39.56

2.244 4 1 1 3 + 40.16

2.213 3 1 1 0 0+ 40.74

2. 1 78 1 9 2 1 + 41 .42

2.155 2 2 2 3* 41 . 88

2. 079 2 7 3 -2+ 43.50

2 .024 1 0 1 1 1 4 4.74

2 .002 1 1 0 2 - 1 + 45. 26

1 .943 2 2 5 -3«- 46 .72

1 .939 2 5 4 - 14- 46. 82

1 .923 1 2 1 1 0 + 47. 22

1 .867 1 10 4 0+ 48 .74

1 .851 1 e 4 -2 4 9. 18

1 .846 1 e 6 -1 49.34

1 .739 1 9 4 2 + 52.58

1 .735 2 e 7 1 52.72

126
Barbital , form I , C

o a (a) I hkS, 20(°) „ X = 1. 540598A

1 .71 1 1 3 10 2 + 53.52

1 .696 1 3 12 0+ 54. 02

1 .658 1 5 9 2 + 55.38

1 .634 2 1 12-2+ 56. 26

1 .618 1 0 14 1 56 .86

1 .607 1 2 13 1 + 57.30

Calculated Pattern (Integrated)

o TJ. hkX.

X = 1.540598A

1 3.46 14 1 1 0 6 . 56

7.77 100 3 0 0 1 1 . 38

6.73 7 2 2 0 13.14

6 .55 g 1 0 11 13. 50

5.89 5 0 2 1 15. 02

5.40 24 2 1 1 16.41

5.40 48 1 2 -1 16.41

5.09 69 1 4 0 17. 42

4.70 g 1 3

11 18. 89

4.70 17 3 1 - 1 13.89

4.49 - 10 3 3 0 19.77

4.21 5 3 2 1 21.08

4.21 4 2 3 -1 oi .nc

3 .89 7 6 0

r\w 2 2.87

3.85 7 0 5 1 23.08

3.73 6 2 5 0 • C 1 3.70 2 2 4 1 24. 02

3.70 3 4 2 -1 2 4.02

3 .57 g 5 1

1X 24 . 92

3.57 2 1 5 = 1 24.92

3.37 15 4 4 0

3.34 3 4 3 1 2 6.65

3.34 9 3 4 = 1 26.6 5 3.28 2 2 0 2

3.18 8 1 2 2 2 8.01

3.15 3 1 6 1 2 8.28

3.15 6 6 1 - 1 28.28

3.09 8 7 1 0 28. 89

3.09 1 9 1 7 0 28.89

3.02 4 3 1 2 29.56

3.02 7 1 3 -2 29. 56

2.994 2 7 0 1 29.82

2.994 2 3 -1 29.82

2.946 2 0 4 2 30.32

2.938 2 6 3 0 30.40

2.938 2 3 6 0 3 0.40

2.922 2 6 2 1 30.57

2.878 3 2 3 2 31.05

2.755 4 5 0 2 32.48

2.735 2 4 5 - 1 32.71

H 12N 2°3 " ( continued )

o a (A) hkl

A

2o ( ) o — 1 C/1ACQQ7V 1 . D4UbyBA

2.646 3 1 5 2 3 3. 85

2.629 13 7 2 -1 34 .08

2 .591 5 9 0 0 34. 60

2 . 544 9 2 8 0 35. 25

2.534 1 Q I 1 35. 39

2.534 1 I Q -= 1 35 . 39

2.490 2 4 1 36 .04

2.418 1 4 7 0 37. 16

2 .301 2 1 9 1 39. 11

2.301 2 5 1 39. 11

2.301 1 5 6 -1 39. 1

1

2.301 1 9 1 -1 39.11

2 .276 3 0 0 3 39. 56

2.244 1 1 1 = 3 40.15

2 .24 4 2 1 1 3 40.15

2.244 1 6 6 0 40.16

2.217 2 8 0 2 40 .67

2.213 2 1 1 0 0 4 0. 74

2.177 1 9 2 1 4 1 . 44

2. 1 56 1 2 2 3 41 .87

2. 156 1 2 2 -3 41 . 87

2 .080 1 7 3 -2 43.47

2.078 1 4 1 3 4 3 .53

2.053 1 e 5 0 44. 08

2.024 1 0 1 1 1 4 4.73

2.002 1 10 2 -1 45.26

1 .943 1 2 5 -3 46. 70

1 .939 1 4 9 1 46 . 83

1 .939 1 9 4 -

1

46. 83

1 .851 1 8 4 -2 49 .18

1 .735 1 8 7 1 52.73

1.711 1 3 1 0 2 53.50

1 .658 1 5 9 2 55.35

1 .634 1 1 12 = 2 56.26

1.618 1 0 14 1 56. 86

127
Barbital, form II, C H N 0

8 12 2 3

Synonyms

5,5-Diethyl barbituric acid

Diemal

Veronal

Diethylmalonylurea

Structure

Monoclinic, C2/c (15) , Z = 4. The structure was determined by Craven, Vizzini, and Rodrigues

[1969]

.

Atom positions

4(e) 4 C(2)

4(e) 4 C(5)

4(e) 4 0(2)

All other atoms in general positions 8(f) [ibid.]

Polymorphism

Six forms of barbital have been reported though

forms V and VI have not been isolated as single

crystals. The hexagonal form I is the most stable.

Form II described here is the 2nd most stable.

Crystals of forms I, II, and IV were obtained

from the same ethanol solution by slow evaporation

at room temperature [ibid. ]

.

Lattice constants

a = 7.120(5) A

b = 14.163 (10) c = 9.810(7)

6 = 89.23(3) 0 (published values: a = 7.120(5)A, b = 14.162(10),

c = 9.810(7), 8 = 89° 14(2)' [Craven et al.,

1969] )

.

CD cell: a = 9.810(7)A, b = 14.163(10),

c = 7.120(5), 6 = 90.77(3)°, sp. gp. A2/a;

a/b = 0.6926; c/b = 0.5027

Volume „ 989. 2 A

3

Density

(calculated) 1.237 g/cm 3 (measured) 1.238(7) g/cm 3 [Craven et al. , 1969]

Thermal parameters

Isotropic B. estimated from Bi

i

, &22' $33 f°r eacn

atom.

Scattering factors

C°, H°, N°, 0° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 5.144 x 10 3 I/I , (calculated) 2.12 corundum

Additional patterns

1. PDF card 14-953 [Huang, 1951]

2. Williams [1959]. The pattern appears to represent a mixture of forms I and II

References

Craven, B. M. , Vizzini, E. A., and Rodrigues, M.M.

(1969). Acta. Crystallogr. B25_, 1978.

Huang, T.-Y. (1951). Acta Pharm. Int. 2_, 95.

International Tables of X-ray Crystallography,

III (1962). (The Kynoch Press, Birmingham, Eng.)

p. 202.

Williams, P. P. (1959). Anal. Chem. 3^, 140. 12

Calculated Pattern (Peak heights)

o d(A) I hki. 20(°) o X = 1.540598A

7.08 4 0 2 0 1 2. 50

6.36 4 1X 1 0 1 3 .92

5 .73 20 ri 2 1 1 5.44

5.36 36 1A 1 1 16.54

1 u u 1 1 16.70

4.90 5 0 0 2 1 8. 08

3 .90 1 1 1 2 22 .76

3.86 2 -

1

1 2 23. 02

3 .66 5 1 3 1 24.30

o

A u

3 .33 1 0 4 1 26. 76

3.08 4 1 3 2 28.98

3.04 9 c. 2 1 29.40

2 .968 9 Au 2 3 30. 08

ctO?J _1 1 3 3 0.88

2.863 14 -2 0 2 3 1 .22

2.682 3 2 2 2 33.38

2.653 5 -2 2 2 33 .76

2.543 2 \

cz 1 35. 26

2.524 6 \ 3 3 35 • 54

2.340 1 3 1 0 38.44

2.294 1 2 2 3+ 39.24

2.278 1 _ j 1 4 39.52

2.243 1 2 4 2 40.18

2 .226 3 — 2 4 2 40.50

1 .953 1 2 2 4 46. 46

1 .947 1 1 7 0 46.62

1 .931 1 2 6 1 + 47. 02

1 .891 2 -3 1 3 48.08

1 .762 1 2 4 4+ 51 . 84

Calculated Pattern (Integrated)

d(A) I hk£ 20(°) „ A = 1.540598A

7.08 4 0 2 0 12.49

6.36 4 1 1 0 13.91

5 .74 20 0 2 1 15.42

5. 37 26 1 1 1 16.51

5.31 100 - 1 1 1 1 6. 69

4.90 5 0 0 2 1 8. 07

3.91 1 1 1 2 22.74

3 .86 2 -

1

1 2 23. 01 3.66 6 1 3 1 24 .29

3 .54 6 0 4 0 25.13

3.33 1 0 4 1 26.75

3.08 4 1 3 2 28 .96

3.04 1 0 2 2 1 29.39

2 .969 10 0 2 3 30. 08

2.894 1 -1 1 3 3 0 .87

8
Barbital

,

form II, C o H n „N.,0 8 12 2 3 (continued)

o a (A) i hkS, 20(°) 0 A = 1.540598A

2.871 l 0 4 2 31.13

2.863 16 -2 0 2 31. 22

2.683 3 2 2 2 3 3. 37

2 .6 54 c. d. 2 33 • 74

2.545 2 i 5 1 35.23

2.5 24 6 l 3 3 35 . 54

2.340 1 3 1 0 3 8. 43

2.294 1 2 2 3 39 • 25

2 .279 ii — i 1 4 39. 51

2.243 1 2 4 2 40.17

2.226 3 -2 4 2 4 0.49

1 .953 1 2 2 4 46 .45

I .946 1 1 7 0 46. 63

1 .891 3 -3 1 3 48.07

1 .763 1 2 4 4 51 . 83

129
Barbital , form IV, C H NO

8 12 2 3

Synonyms

5 , 5-Diethylbarbituric acid

Diemal

Veronal

Diethylmalonylurea

Structure

Monoclinic, P2 l (4) , Z = 8. The structure was determined by Craven and Vizzini [1971]

.

Atom positions

All atoms were in general positions 2(a). Positions for hydrogen (72) (molecule 3) appeared to be in error and were omitted from these calculations.

Polymorphism

Six forms of barbital have been reported though

forms V and VI have not been isolated as single

crystals. The pha'se described as form III may not

exist [Craven and Vizzini, 1971] . Crystals described here were hand-picked from the mixture of

forms I, II, and IV, obtained from the same ethanol solution by slow evaporation at room temperature

.

Lattice constants

a = 12.586(8) A

b = 22.084(10)

c = 6.788(9)

B = 90.92(3)

a/b = 0. 5699

c/b = 0.3074

(published values: a = 12.585(8)A; b = 22.083(10),

c = 6.788(9), B = 90°55(2)' [Craven and Vizzini,

1971] )

.

Volume 0 1886.5 A

3

Density

(calculated) 1.297 g/cm 3 (measured) 1.296(7) g/cm 3 [Craven and Vizzini,

1971]

Thermal parameters

Isotropic for hydrogens; anisotropic for all

others [Craven and Vizzini, 1971]

Scattering factors

C°, H°, N°, 0° [International Tables, 1962]

Scale factors (integrated intensities)

y = 1.804 x 10~ 3 I/I ^ (calculated) 0.743 corundum

Additional pattern

1. PDF card 5-0083 [Huang, 1951]

References

Craven, B. M. and Vizzini, E. A. (1971) . Acta

Crystallogr. B27 , 1917.

Huang, T.-Y. (1951). Acta Pharm. Int. 2_, 95.

International Tables for X-ray Crystallography,

III (1962). (The Kynoch Press, Birmingham, Eng.)

p. 202.

1

Calculated Pattern (Peak heights)

o d(A) I hkJ, 20 (°) 0 A = 1.540598A

1 .04 77 0 2 0 8.00

6.49 100 0 1 1 13.64

5.93 9 1 0 1 14. 94

5.78 58 0 2 1 15.32

5.47 69 2 2 0 1 6.20

5 .28 3 - 1 2 1 16.78

5.22 5 1 2 1 16.96

4 .98 42 0 3 1 1 7 .78

4 .78 13 2 3 0 1 e.54

4.65 1 0 -2 0 1 + 19.06

4.55 14 -2 1 1 19.50

4.48 1 5 2 1 1 19.80

4.28 2 0 4 1 * 20.72

4 .23 1 2 2 1 21.00

4.15 1 0 2 4 0 21 .40

4.04 5 1 4 1 21 .98

3 .678 5 0 6 0 24. 18

3.613 2 1 2 5 0 24 .62

3 .548 13 -3 1 1+ 25.08

3.498 2 3 1 1 25.44

3.373 9 3 2 1 26 .40

3.257 4 1 0 2 27.36

3.245 4 0 2 2 27. 46

3.175 5 2 6 0 28.08

3.144 13 4 0 0 28.36

3.1 16 6 4 1 0 28.62

3.081 1 0 0 3 2 28 .96

3 .004 1 7 -

1

3 2+ 29. 72

2.982 1 1 1 3 2 + 29.94

2 .968 10 2 0 2 30 .08

2.940 4 2 1 2 30.38

2.901 1 0 = 2 2 2 30. 80

2 . 86 4 1 0 2 2 2 31.20

2 .824 1 1 -1 4 2 31 .66

2.820 1 1 2 7 0 + 31 .70

2.812 9 1 4 2 31.80

2.793 8 -1 7 1 3 2. 02

2.784 9 -2 3 2* 32.12

2.753 6 2 3 2+ 32. 50

2.735 2 4 4 0 32.72

2.659 4 -3 0 2 33.68

2.639 e -3 1 2+ 3 3. 94

2.624 6 1 5 2 34 . 14

2. 599 5 3 1 2 34.48

2.572 1 -3 6 1 34. 66

2.548 3 3 2 2 35.20

2. 528 4 2 8 0 35.48

2.502 4 1 8 1«- 35.86

2.466 2 3 3 2 36 .40

2 .453 1 -1 6 2 36. 60
Barbital

,

o d (A) I

A = 1.540598A

O "3 7 1 *1 —O

-7f

1 A. 1 Of . V A o ~a c q 2

c, 1

t A. o a . l o "a a o O2 Au 1

*a q "a a O O . JU

o -a 1 a A -7f 2*" O A. O O . V O

2.275 2 = 4 2 2+ 39.58

2 • 2 58 1 = 5 3 1

•a O O A • y u

2 • 24 1 1 4 2 2 4 0. 20

O O 1 "7 o AO £ A 2*185 2 4 O

O A. 2A 1 O O *f 1 • 2o

2.142 1 0 8 2 42. 16

£•1 H 1

=* 1 QO 2O A.+ AO "7 A 2 • 088 2 o 1 A A. *+A "3 "a A J . oO

1 e o

1 A. 1 + O • C C. 2*055 1

A 9

O A. 4 4 • 02

2*032 1 2 3 3+ 44*56

O A fl "7 1 c

-aO

A A, A A OA

o 2 2 AC OA

i • y y o o

(

1 O A CT ** w • JO

1 O "7 O i .y ry o2AD1 A, h3» C2

1 *973 2 -3 2 3 + 45.96

o2 D

A A. A A

1 O O A o2aUAo

a a, 0*> A 7 1 A

aO oa a. O T AT C A

o o A 7 on

1 .891 i 2 9 2 + 48.08

1 iOOj o

A -a a Jt

1 0 A Ct — A*f 1 AOC

"7 (5 . f O

1 Q C A 1 A** 9 1 AO A A *»y . 0*t1 O A A 1 • O **U A 1 2

A A. 4 9 • 5 0

1 *825 1 -4 2 3 + 49.92

1 O A "3 1

=> o

QyO A. 2 +

1 • r y a nU

O A. 5 0.72

1 770 oc1 A 2*> O A> O 1 . w *f

1 "7 C A O 2O A. 2 T O c . 24

1 .746 1 -6 3 2* 52.36

1 TOO A 1 1 2+ 5 2.96

1*711 ! -1 1 1 2 + 53 .50

1 .693 5 7 2+ 54.14

1 .688 3 1 0 2 + 54 .30

1 .639 -5 8 2* 56. 06

1 .589 4 1 2 0 58.00

1 .569 1 5 44- 58. e2

IV, C

g

H i2

N

2 0

3

- (continued)

Calculated Pattern (Integrated)

o d (A) I hkX. 20(°) „ X = 1. 540598A

11.04 74 o 2 0 8 . 00

6.49 10 0 0 1 1 13.64

5.9 3 8 1 0 1 14.92

5*80 9 -1 1 1 1 5. 26

5.78 51 0 2 1 15.31

5.52 22 4 0

5 .47 67 2 2 0 1 6. 20

5.28 1 -1 2 1 16 .77

5.2 3 4 1 2 1 1 6. 95

4.99 43 0 3 1 17.76

4.78 1 3

oc 3 0 18.54

4 .66 4 -1 3 1 19. 04

4.65 5 -2 0 1 19.06

4.6 2 1 1 3 1 19.20

4.58 4 2 0 1 19.37

4.55 1 d = 2 1 1 19. 49

4.48 1 5 2 1 1 19.79

4.28 1 0 4 1 20. 72

4.23 1 2

o2 1 20.99

4.15 1 0 2 4 0 21 .39

4.04 5 \ 4 1 21. 97

3.681 5 0 oA A 24.16

3.615 2 3 2

CTD

A 24.61

3 .560 1 -1 CTo 1 24 .99

3.557 1 -2 4 1 25. 01

3.548 1 2 — 3 1 1 25 . 08

3 .524 1 2 4 1 25.25

3.498 1 3 1 1 25.44

3 .374 1 0 3 2 1 26.40

3.354 4 0 1 2 26.55

3.263 3 1 0 2 2 7.31

3 .254 1 -1 1 c. 27.39

3.244 2 0

oc. n 27.47

3.177 5 2 6 0 28. 06

3.1 53 2 -1 2 2 28.28

3.1 46 1 1

A, 0 0 2 8.35

3.130 4 1 2 2 28. 50

3.128 1 1 6 1 28.51

3.115 4 4 1 0 28.64

3.082 10 0 3 2 2 8.95

3.026 3

A, 2 0 29 . 50

3.0 07 8 -2 0 2 29.68

3 .004 1 1 -1 3 2 2 9. 72

2.983 6 1 3 2 29.93

2 .9 82 2 3 4 1 29.94

2.980 2 = 2 1 2 29.97

2.967 8 2 0 2 30. 10

2.941 3 2 1 2 30. 37

2.901 1 0 -2 2 2 30.79

2.893 2 4 3 0 30.88

131
Barbital, form IV, C 0 H._N 0 - (continued)

8 12 2 3

o d(A) I hk£ 20(°) „ A = 1.540598A

2 • 865 1 0 2 2 2 31.19

2.861 1 0 7 1 31 .24

2.848 1 -4 1 1 31 . 38

2.826 1 0 = 1 4 2 31 .63

2.820 3 2 7 0 31.70

2.814 1 4 1 1 31 . 77

2.809 5 1 4 2 3 1 .83

2 .794 5 -1 7 1 32. 01

2.784 5 -2 3 2 32.13

2.780 1 -4 2 1 32.18

2.761 2 0 8 0 32 .41

2.752 5 2 3 2 32.51

2.733 1 4 4 0 32.74

2 .659 4 = 3 0 2 33.68

2.641 1 -2 4 2 33.92

2 .640 4 -3 1 2 33 .93

2.638 1 -1 5 2 33.95

2.625 5 1 5 2 34. 13

2.614 1 2 4 2 34.28

2.600 5 3 1 2 34 .47

2 .572 1 -3 6 1 34 • 86

2.547 3 3 2 2 35.20

2.528 4 2 8 0 35 .48

2.503 4 1 8 1 35. 65

2.467 2 3 3 2 36.40

2.453 1 = l 6 2 36 .61

2.371 1 -3 7 1 37.92

2.359 1 -5 1 1 38.12

2.356 1 3 7 1 38. 17

2.348 5 0 1 38.31

2.311 0 7 2 38.95

2.276 1 -4 2 2 39 .57

2 .258 1 _ c 3 1 39. 89

2.241 1 4 2 2 40.20

2.218 1 -4 3 2 40.65

2. 1 86 4 3 2 41 . 27

2.141 1 0 8 2 42.16

2.115 -1 8 2 42.72

2.088 1 6 1 0 43. 30

2.017 1 6 3 0 44.90

2.0 03 _ c 2 2 45 . 22

1 .998 a 1 2 45.35

1 .979 1 5 6 1 45.81

1 .972 1 -3 2 3 45.57

1 .961 1 6 4 0 46.27

1 .927 0 6 3 47.11

1 .9 10 3 3 3 47.56

1 .891 2 9 2 48 .08

1 .866 -4 9 1 4e .77

1 .856 4 9 1 49. 05

d (A) I hkJ.

A 29 (°) •„

*? = 1.540598A

1 .803 1 -3 9 2 50.57

I . f » \J -6 3 2 52 • 36

1 .722 6 3 2 53.13

1 .693 5 7 2 54.13

1 .589 4 1 2 0 58.01

132
Bufotenine, C

Synonyms Calculated Pattern (Peak heights)

R-Hvdrnvv-N N—dim*? fchvl trvDtaminp o O V c. U -Lille l_I Iy XcUUX 1 1<_i fcr L-l 1 y ± 7 111UU1 J Ul d (A) I hkJ> 20 (°) c Mappine X = 1.540598A

St* Y"ii .r

, hwJ i_ _l law 'l~iiT'P l. n. i_ w 10.70 1 0 0 1 Qc • O A Monoclinic, P2j /a (14) , Z = 8. The structure was 8.89 1 1

i 1 1 0 OA

determined j^y Falkenburg [1972] . 7 .84 1 0 1 1 11* O A 7.08 26 1 1

1 O Atom positions 6.74 1 2 2 0 0

1 -a 1 O All atoms were in general positions 4(e) [ibid. ]

.

5 .98 4 0 TM 2 1 2

1It*A. 80

Lattice constants 5*81 1 6 2 1 0 1 O • O A

a = 17. 95 (1) A 5.76 1 1 0 2 0 1 0 « JO

b = 11 52 f 1) 5*3 2 5 1 — 1 2 1 1 ft - 64

c = 14. 24 (2) 5 • 1 9 1 O 1 2 1If*"7 - 8 = 131. 29 (3)

o 5.07 f— AT 2 1 1 r « A A m rpl 1 3=14 24(21A b=ll 52(11 r=13 70(11 4 .85 67 0 1 2 18. 28

g = 100.07(2)°; sp. gp. P2 1 /n; a/b = 1.2361; A St Q — A 0 2 19 . 80

c/b = 1.1891 A*f • O

"3 7f 1 P 1 2 2+ cut on.

4 • 0 2

1 Q 1 y 1 3 + Oft . c 0 w C

\7ri V U±1 1LLillC imp

0 2212.5 A

3 4 .19 46 -4 0 3 + P 1 . 1 A 4.08 100 -4 0 1 £ X • r O

T"ipn uciisiq i 1~\7 l. y J * V * DO 1 3

O O A

\ uaxuuxa i_ cr^-i / .l * £• >—' y / hi 3*89 1 1 2 OO , c. c- i QA

(mpasured) 1 205 a/cm 3

\ 111CQ O U 1 / _L « ^— W w' M / Will fFalkenbura |_ i- CL -L J vCl 1JJ U J_ W p 19721 _L. -/ / *—

J aO

11 3 0+ 0 8

X 1 1CX. ILlCtX LJcLL. dill" LClo -3O 2 3 OA.

Pi-ir i ui h\/H i iy mrriopri w m wi ! co

•

° nTrpffl uvciaii1 1 Rlj =— ^~> * 0w • fnr" n't'TiPr* airimQ s lui u li ici a luiiid $ -a 2 0 25. 12

i crrf _LoW L.X

- rnnUpx"i cW R.1 o c-f- HHCl -i tc\z\'\~ e±c\ C^-l XXfrnmWill ftp i i Rnn ft o o fnr | 1

r; [J > > p ^ J J •J 0 0 u 11 !T — A 0 4 25. 40

CuLll d lAarlll . f „ 0 0 44- 2 ft « O •0 O

a 2 1 r O

iJ^U L. UCL XI 1U L a.L- U>U X o C°, H°, N°, 0° [International Tables, 1962] 3.27 1 7 3 1 1 2 7 • 22

3.24 1 9 4 1 0

0 7 _ 5 4

Qpal p fa ctr^r ^ ( i n t" pcit*^ 1" pH "i TTt~pn c; WW CI -L ^ J_ CJ. W L_ W J_ O \ 111 L. W i "t"i p ^ J- C4 L- W W Xll L^llO _L L. _L \Z O / -3 AO C. 0 2 4 OQ. c;ft v = 1 845 v 10 -3

| — X s W _> A 1W 2 «9 94 02

- A*» 2 4 2 9, 82

I/I (calculated) 0.602 corundum

11 _-a 3 3 + 30 c

Adr^X—A"i_1_ i"LXL/11C1 "i nnfl 1 n;=) t"L- fprn LCJ. 11 0 O r\ -a c 0 4 + 3 0 « 78

_1_ 1 • PHP l lj l r-flr-H Luiu £*kj ISftfi i juu rPhvQ-iral [ n iy D±Lai ua La nfui Tnrlnl inuuicp 2 • 84

3

c c. 2 2+ 31 • 44

and Dihydroindole Alkaloids, Eli Lilly Co.

,

Q 1 4 + 31. 70

pHCUll fLCUpH huLJ y M111 Wpnccl LXCUOO J ci f CO A*T — c 1 2+ 3 2 « 34

O 741 -a — 9 4 1 64

References

Falkenburg, G. (1972). Acta Crystallogr . B28, 2.725 5 -5 1 5 A A 3219. 2 .688 2 -3 1 54- 33. 30

C iDDO 4 2 + 33. 72

TTT ill MQft9^ \l7D^/i (TVio Vx/nc-ir-Vi Pi-occ rmi nnham Pnn 1

\ inc r.y i iu l n i icbb , on ii t _l j i idiu ^ Hijiy * j C1DU7 £. a0 1 2+ O • 34

p. 202. C. *~4 3 4+ —) « 64

2.552 3 -4 2 5«- 35, 1

4

2.528 3 -2 3 4 + 35 . 48

2 A AO C. 3 2 36. 06

C 3 4 36 . 12

P ATA c — T 1 3 36. 28

2.443 4

c 2 0 36, 76

2.425 2 0 2 4+ 37. 04

2.388 1 -7 1 5 37. 64

2.374 3 -1 3 4* 37. 86

2.361 2 -2 2 54- 38 . 08

133
Bufotenine, C 10 H_ N o 0 - (continued)

12 16 2

0 a iaj T±

2.345 3 -6 2 1 38.36

2.252 1 0 5 1 40 .00

2.239 2

c 4 3+ 40.24

2.212 2 -8 0 5+ 40.76

2.186 2 -2 4 4 + 41 .26

2.097 2 -e 0 6 + 43. 1 0 2 • 063 2 —8 1 6 43. 84

2.040 1 -8 0 2 44.38

2.023 2 -7 2 1 + 44. 76

2.019 3 -1 3 5 + 44.86

2.001 1 1 3 4 45.28

1 .997 2 -6 3 £* 45.38

1 .969 1 5 4 0 + 46.06

1 .933 1 -8 0 7+ 46. 96

1 .901 2 7 1 0+ 47.82

1 .841 2 -8 1 1 + 49.46

1 . 836 1 — 1 5 4 49 .62

1 .759 1 —10 1 6 + 51.94

1 .747 1 -4 3 7 + 52.32

1 .722 1 7 3 0* 53. 16

1 .702 1 - 1 0 1 7+ 53. 82

1 .665 1 -5 2 8+ 55.12

1 .628 1 -10 0 8 + 56 .46

1 .577 1 -9 2 1 + 58.46

Calculated Pattern (Integrated)

d (A) I hkS. 20(°) 0 X = 1.540598A

10.70 1 0 0 8.26

8.97 1 -2 0 5. es 8.90 1 0 -1 1 9.93

7.84 1 0 1 1 1 . 28

7.08 24 -2 1 12.50

6.74 1 1 2 0 0 13.12

5 .99 38 -2 1 2 14.78

5.82 1 1 2 1 0 15.21

5.80 3 -1 1 2 15.25

5.76 7 0 2 0 15.37

5.35 1 1 0 0 2 1 C.56

5 .33 42 -1 2 1 1 6. 63

5.30 4 1 2 0 16.72

5.19 16 -3 1 2 17.06

5.11 3 -3 1 1 17.34

5.07 1 8 0 2 1 17.47

4.85 eo 0 1 2 1 8.27

4.85 6 -2 2 1 18.29

4.48 4 -4 0 2 19.78

4.45 1 -2 2 2 1 9 .93

4 .38 2 2 0 20.26

4 .37 1 1 -1 2 2 20. 29

4 .33 1 3 -3 1 3 20 .49

4.32 5 1 2 1 20.53

4.2 1 3 2 1 1 21.11

O TJ4.19 32 -4 0 3 21 . 16

4.19 13 3 1 0 2 1 • 20

4.18 2 -4 1 2 21 . 25

4.09 1 -3 2 2 21 .69

4 .08 100 -4 0 1 21.77

4.05 1 _ 2 2 1 21 .92

3.95 1 -1 1 3 22.51

3.94 52 -4 1 3 22. 54

3.92 1 0 2 2 22.67

3 .88 2 1 1 2 22. 87

3.70 1 -1 3 1 24.01

3 .69 1 1 3 0 24. 08

3.63 3 -2 2 3 24.50

3.54 25 3 2 0 25.11

3.54 2 -4 2 2 25. 15

3.53 1 -2 3 1 25.21

3.51 1 4 -4 0 4 25 . 39

3.37 2 4 0 0 26.41

3 .37 3 -2 3 2 26.44

3.36 3 -2 0 4 26.51

3.35 1 -4 1 4 26. 56

3.33 c •** c.

11 d. c • / o 3.28 16 3 1 1 27. 20

3.27 2 2 0 2 27.25

3.24 19 4 1 0 27.54

3.23 1 -2 1 4 27.63

3.02 1 -3 2 4 29.55

2.994 2 -4 2 4 29. 81

2.909 9 -6 0 4 30.71

2.902 4 -2 2 4 30.78

2 .898 1 1 1 3 3 0. 83

2.894 5 -6 1 3 30 .88

2.850 2 -6 0 2 31 .36

2.846 2 -4 0 5 31 .40

2.844 3 2 2 2 31 .43

2 .821 3 -1 4 1 31.69

2.820 C -6 1 4 31.70

2.811 1 1 3 2 31 .81

2 .796 1 -4 3 1 31.99

2.767 1 -5 2 1 32.32

2.767 3 -6 1 2 32 .33

2 .763 1 — 4 1 5 32. 37

2.742 3 -2 4 1 32.63

2.725 5 -5 1 5 32. 85

2.690 1 -3 1 5 33.28

2.664 1 -2 4 2 33.61

2.657 1 1 2 3 33 .71

2.610 1 3 1 2 34.33

2.589 1 -4 3 4 34.62

2.587 1 -6 1 5 34.65

2 .552 2 -4 2 5 35. 14

2.529 2 -2 3 4 35 .47

2.490 2 2 3 2 36. 05

2 .484 1 _ c 3 4 36.14

2.473 1 -7 1 3 36.29

134
Bufotenine, C 12

H 16N

2 0 - (continued)

0 j

A — 1. J4UJ30A

2.443 5

Cm 2 0 36 .76

2.426 1 0 2 4 37. 02

2.423 1 -4 4 2 37 .07

2.389 1 -7 1

c; 37. 62

2.380 1 - 1 3 4 37.76

2.374 1 -4 4 3 37.86

2.345 2 -6 2 1 38.36

2.252 1 0 5 1 40.00

2.212 2 -8 0 5 40 .76

2.187 2 -2 4 4 41 .25

2.097 1 -8 0 6 43.09

2.063 2 -8 1 6 43.84

2.039 1 -8 0 2 44.38

2.023 2 -7 2 1 44.75

2.019 1 -4 5 3 44. 85

2*016 2 -

1

3 5 44.92

2.001 1 1 3 4 45.27

1 .901 1 1 6 0 47 .81

1 .900 1 7 1 0 47. 83

1 .841 1 -8 1 1 49.46

1 .835 1 -1 5 4 49.65

1 .702 1 -10 1 7 53.81

1 .628 1 -10 0 8 56.47

1 .577 1 -9 2 1 58 .46

135
Calcium Borate, CaB

2 04

Structure

0 rthorhombic , Pnca(60) , Z = 4. The structure

was determined by Marezio et al. [1963].

Atom positions

4(c) 4 calcium

8(d) 8 boron

8(d) 8 oxygen (1) 8(d) 8 oxygen (2) [ibid.]

Lattice constants

a = 6.214(3) A

b = 11.605(4)

c = 4.285(1) [ibid.]

a/b = 0.5355

c/b = 0.3692

Volume 0 309.0 A

3

Density

(calculated) 2.702 g/cm 3

Thermal parameters

Anisotropic [Marezio et al., 1963]

Scattering factors

Ca°, B°, 0° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 0.289 x 10~ 3 I/I . (calculated) =1.05

corundum

(hkS, = 210 as scale reflection)

Additional patterns

1. PDF card 18-281 [Stojanovic, Inst. for

Refractories, Kraljevo, Yugoslavia]

2. PDF card 23-407 [Fletcher et al. , 1974]

References

Fletcher, B. L . , Stevenson, J.R. and Whitaker,

A. (1974). J. Am. Ceram. Soc. 53_, 95.

International Tables for X-ray Crystallography

III (1962) . (The Kynoch Press, Birmingham,

Eng.) pp. 202, 204.

Marezio, M. , Plettinger, H. A., and Zachariasen, W. H. (1963) . Acta Crystallogr. 16 , 390.

Calculated Pattern (Peak heights)

o a (a) I hkJl 20(°) „ X = 1.540598A

5.80 13 0 2 0 15.26

4.0 19 \ o 1 1 22.10

3.373 50 1 1 1 26.40

3.106 19 2 0 0 28.72

3 .002 100 2 1 0 29.74

2.901 20 0 4 0 30.80

2.872 1 6 o 3 1 31. 12

2.738 13 2 2 0 32.68

2.606 39 1 3 1 34.36

2.458 1 2 1 1 36.52

2.308 2 2 2 1 39.00

2 .240 1

2

1 4 1 40.22

2. 143 28 0 0 2 42. 14

2.121 22 2 4 0 42.60

2.040 3 0 5 1 44.36

2.025 1 1 0 2 44.72

2.010 9 o 2 2 45.08

1.995 2 1 1 2 45.42

1 .939 46 1 5 1 46.82

1.912 6 1 2 2 47.52

1.901 7 2 4 1 47.82

1 .859 2 2 5 0 48.96

1 .841 37 3 1 1 49.46

1 .763 3 2 0 2 51 .80

1 .743 5 2 1 2 52.44

1.723 3 0 4 2 53. 10

1 .696 I 6 1 54.04

1 .687 6 2 2 2 54.32

1.680 9 3 3 1 54.58

1 .661 1 1 4 2 55.26

1 .642 8 2 6 0 55.96

1 .605 I 2 3 2 57.36

1 .569 1 3 4 1 56.82

1 .553 1 4 0 0 59.46

1.546 1 0 7 1 59.76

1 .533 2 2 6 1 60.32

1 .507 g 2 4 2 61 .48

1.500 13 4 2 0«- 61 .78

1 .489 1 3 0 2 62.30

1 .477 1 3 1 2 62. 86

1 .454 1 3 5 1 64.00

Ai .4L<^n • — ~> W 1 1 64. 18

1.442 4 3 0 + 64.58

1 .436 1 0 6 2 64.88

1.417 1 0 1 3 + 65.84

1 .404 1 2 5 2 66.54

1 .399 1 6 2 66.82

1 .390 3 3 2 67.32

1.382 1 1 3 67.74

1 .369 2 4 4 0 68.46

136
Calcium Borate, CaB

2 04

- (continued)

0 d(A) I hkX, 20 (°

)

d (A ) TX on / o \ 2U ( ) 0 A = 1 540598A A

1.353 1 1 2 3 69.38 1.0127 x 2 0 4 99*04

1.340 2 0 3 3 70. 18 1 .0108 1 1 1

1

1 99*30

1 .325 oa 4 2 71.10 A • \J \e o C 4 p4— 99 • 64

1.314 2 p 8 0 7 1 • 76 1 IV Wt3 i ao inn.

i

a

1 .310 4 11 3 3 72 . 04 *. • w w 4— w 4 7 OA, <C 1lUWArt. AO 1 to

1 .303 5 2 6 2 72.46 .9990 1 2 1 1 0 100*90

1.290 1 2 1 3 73.34 .9977 1 2 2 4 101 .08

1 .283 f1 7 2 73. 80 4 4 + 101* 68

1 .267 I P 2 3 74 . 92 .9854 3 1 0 1 1 .257 I P 6 1 + 75.62 .9797 2 3 4

1 .255 1 1 4 3 75.74 .9754 1 6 4 0 + 104.32

1 .254 1 3 5 2 75.82 .9687 5 7 1 + 105.34

1 .239 I

*a 7 1 76 • 88 .967

1

o 1 2 o+ 105. 60

1 .236 2 A** 5 1 77 • 10 .9578 4 5 3 107. 08

1 .229 3 *A 2 2 77 • 62 .9562 2 4 4 107. 34

1.216 1 0 5 3 78.58 .9502 4 8 2 108.32

1.211 6 1 9 1 + 79.00 .9459 1 1 9 3 109.04

1.201 1 n\f 8 2 79. 78 .9390 3 2 4 110. 24

1 .196 I A*T 3 2 80 . 20 5 i j ill. 1 JL JL . ftp VC

1 . 194 2 1A 5 3 80 . 38 • 7 J C J

& V p ilia 111. Ad* *J

1.191 3 9 0 80.60 .9266 1 1 6 4 112.46

1 .188 2 5 1 1 80.88 .9 257 1 5 2 3 1 12.64

1 .185 3 2 4 3 81.12 .9 234 2 1

2

04- 113. 06

1 . 180 1 i 8 2 81. 54 .9207 2 2 2 113. 58

1 .170 4 •a 9 1 3+ 82 . 36 • 91 83 4 3 1 114. 04

1 .160 3 0 10 0 83. 18 • 9130 1 6 6 04- 115.06

1.154 2 4 4 2 83.76 .9112

J

5 3 3 1 15.42

1 .145 I 3 8 1 84 . 56 • 904

1

3 4 4 116 .86

1.141 2 3 1 84 • 96 .0020 5 7 P-O 117* 111* JUin

1 .133 p 5 3+ 85 .66 . y W V » A*+ Q p 1 1 r • o*r

1 .125 1 3 3 3 OO • ** c. .8972 2 6 4 1 1 8 • 32

1.120 2 2 8 2 86.88 .8929 6 6 1 1 1 9 . 24

1.1 02 1 A 10 1 8 8.66 .8922 cw

A*r a«J HQ. Af\

1 .0871 \ •£ 10 0 90.24 .8905 1 I A 1 i 7 • r O

1 .0820 U 7 3 90.78

1 .0776 1 2 6 3 91 .26

1 .0712 1 0 0 4 91 .96

1.0660 2 11 7 3 92. 54

1 .0604 4 *•> 8 0+ 93 • 18

1.0543 3 A*r 6 2 93.88

1.0 536 2 0 2 4 93.96

1 .0490 1 3 5 3 94.50

1 .0471 A 1 3 94.72

1 .0410 o 9 2 95 .46

1 .0385 1 2 4 + 95 . 76

1 .0357 1 6 0 0 96. 10

1.0317 6 1 0 96.60

1 .0217 2 7 3 97. e6

1.0203 2 0 1 0 2 98. 04

1 .0196 2 6 2 0 98. 14

137
Calcium Borate, CaB

2 04 (continued)

Calculated Pattern (Integrated)

d (A) hkS. 20(°) „ 1. 540598A

5 .80

4 .0 20

3.37S

3.107

3.014

3.001

2.901

2.871

2.739

2.607

2.458

2.308

2.241

2.143

2.121

2.109

2.041

2.025

2.010

1.995

1 .939

1 .934

1.912

1 .901

1 .859

1.841

1.764

1 .744

1.723

1 .696

1 .688

1.680

1 .661

1.642

1.605

1 .569

1 .553

1 .546

1 .533

1.526

1 .507

1 .501

1.500

1 .489

1.477

1.454

1 .449

1 .442

1 .442

1 .436

13

1 53

20

29

100

21

16

15

44

12

14

33

25

2

4

1

1 12

56

16

7

1

46

4

6

4

1

7

1 0

19

1

1

1

12

1

1 0

8

8

1

1

1

1

12

1

0

0

12

1

2

0

0

2

1

2

2

10

2

2

0

10

1

10

12

2

3

2

2

0

1

2

3

12

2

3

4

02

1

2

4

13

3

3

4

3

4

0

2

110

2

14

3

2

3

12

4

0

4

3

5

02

1

5

6

2

4

5

10

14

6

2

3

4

6

3

4

0

7

6

5

4

2

7

0

1

5

12

3

6

0

1

10

1

0

0

10

1

1112

0

1

12

2

2

10

2

10

12

2

2

1

2

12

0

2

10

1

12

2

0

12

2

1

12

0

2

15

22

26

28

29

29

30

31

32

34

36

39

43

42

42

42

44

44

45

45

46

46

47

47

48

49

51

52

53

54

54

54

55

55

57

58

59

59

60

60

61

61

61

62

62

63

64

64

64

64

26

10

39

71

61

74

79

12

67

38

52

00

21

14

60

85

35

70

07

42

82

94

51

82

95

46

79

43

10

03

32

59

27

95

37

82

45

76

32

63

47

77

78

30

87

99

23

56

60

90

o d (A) I hkfc

A

20 (° i = 1.540598A

i .Ala a aV 3

1*416 A1 4 2 \ 65 .90

1 *404 J 2 5 2 66 . 53

1 - 3QQ 2 6 6. 83

I .390 1 3 3 2 67.32

1 »384 1A 2 7 I 67.63

1 . TAP O iA A1 3 67 . 74

3 4 4 o 68. 45

1 *366 4 3 68 . 63

1*354 1 1 2 3 69.37

I1 .14? • J> ** 1 3 I 70 .03

A1 .14? • J *+ <—

1A 1 g 70 . 08

1 . 340 3 o 3 3 70 . 18

I .325 A1 3 4 2 71 . 10

1*314 2 2 8 0 71 .75

1*310 4 1 3 3 7 2, 04

i -in i 2 2 72 . 46

1 • 290 2 3 73 . 35

1 *283 I 7 2 73 • 80

1.266 1 2 2 3 74.92

1 • 257 2 8 75.61

1 • 255 1A 4 3 75 .72

A • *c J 1A 3 5 2 75 • 84

1A 3 7 76 . 88

1 .236 1 4 5 1 77.09

1 *230 2 3 3 77 • 52

3 4 2 2 77.61

1 o 5 3 78 . 56

1 *2 1 1 2 4 0 78 .99

1*211 5 1 9 1 79.00

Ai n 3 2 79 .77

1*1 VD 1A 4 3 2 80.19

1-1 OA. a Ai 5 3 80 . 37

1 1 Q 1 1 • 1 7 1 aO p Q 80 .60

1 .187 2 5 1 1 80.90

-a £. 4

3 81.12

t1*11 TOr V 11

1A Qo p 81. 56

1 • I f U

-a «j 1A 82 . 36

1 • A O7 A1 2 82 • 43

1.161 4 0 10 0 83. 18

1 1 CA -ao 4 4 p 83 . 76

1.1 A.** iA w-a g 1 84 . 56

1 • A *r A

"3 •J 3 8 4. 97

1.1 7A 1A 4 7 8 5.61

1 .133 l 2 5 3 85.69

1.125 2 3 3 3 86.42

1 .120 3 2 8 2 86.87

1.104 1 5 4 1 88.51

1.102 1 1 10 1 88 .66

1 .0871 1 2 10 0 90.23

138
Calcium Borate, CaB

2 04

- (continued)

o d(A) I hkJt 20(°) 0 X = 1.540598A

1 .0821 1 0 7 3 90.77

1 .0777 1 2 6 3 91.25

1.0750 1 5 0 2 91. 54

1 .0713 1 0 0 4 9 1 .95

1 .0661 3 1 7 3 92. 53

1.0615 2 5 5 1 93.05

1 .0606 2 3 9 1 93. IS

1.0 603 3 4 8 0 93. 19

1 .0557 1 1 o 4 93 .72

1 .0 544 3 4 6 2 93. 87

1.0534 2 0 2 4 93.98

1.0489

! 3 5 3 94.51

1 .0472 4 x 3 94. 72

1 .0409 2 9 2 95.46

1 .0391 3 Q 2 95.69

1 .0386 1 1 2 4 95.74

1.0358 5 3 2 96.09

1 .0357 J 6 0 0 96 .11

1 .0346 4 2 3 96 . 24

1 .0316 o 96 . 62

1.0219 1 2 7 3 97.84

1 .0204 0 10 2 98.03

1 .0196 6 2 0 98. 14

1 • 0 1 84 4 1 3 4 98 .29

1 .0127 2 0 4 99 . 04

1.0108 1 1 1 1 1 99.30

1 .0089

J 2 1 4 99.55

1 .0081 5 4 2 9 9.66

1.0 049 j 0 4 4 10 0. 08

1 .0044 I 8 3 100. 16

1 .0029 1 6 1 1 10 0.36

1.0020

j

4 7 2 10 0.49

•9990 2 1 l o 100 .90

.9977 2 2 4 101. 09

.9920 1 4 4 101. 88

.9853 1 3 10 1 102.85

.9797 2 3 4 103.67

.9754 j 6 4 o 104. 32

.9695 2 1 0 2 1 05 . 23

.9687 5 7

.9672 1 2 8 3 105.58

.9671

j

O 12 0 105. 60

.9666 4 9 105. 67

.9591 3 7 3 IDA. fl^n .9578 4 5 3 107. 08

.9562

;

2 4 4 107.34

.9515 3 0 4 108.10

.9511 6 4 1 108. 18

.9503 3 4 8 2 108.31

.9460 1 1 9 3 109.04

139

o a (a) I tiki. 20 (°) 0 X = 1.540598A

.9390 1 3 2 4 1 1 0 . 24

.9345 1 5 1 3 11 1.03

.9327 1 1 12 1 1 1 1 . 36

.9324 1 6 0 2 11 1 .40

.9294 1 6 1 2 1 1 1 .95

.9266 1 1 6 4 112.46

.9256 1 5 2 3 1 12.66

.9234 1 2 12 0 1 13.07

.9217 1 5 8 1 113.38

.9206 3 6 2 2 1 13.59

.9182 5 3 1 1 1 114.04

.9154 1 3 1 0 2 114 .60

.9147 1 2 9 3 1 14.73

.9130 1 6 6 0 1 15. 06

.9112 1 5 3 3 115.42

.9041 1 3 4 4 1 16.85

.9020 1 5 7 2 117.30

.9003 1 4 9 2 1 1 7 . 65

.8972 2 2 6 4 1 18.31

.8930 1 6 6 1 119.23

.8921 1 5 4 3 119.41

.8905 1 1 7 4 1 19.78
Chromium Cobalt Niobium, CoCrNb

Structure

Hexagonal, P6 3 /mmc ( 194) , Z = 4, a ternary Laves

phase, isostructural with MgZn2

, from powder

data [Ganglberger et al. , 1965]

.

Atom positions

6(h) 3 chromium (1) and 3 cobalt (1)

2(a) 1 chromium (2) and 1 cobalt (2)

4(f) 4 niobium

[Friauf (1927); Fallerand Skolnick (1963)]

Lattice constants

a = 4.849 A

c = 7.907 [Ganglberger et al. , 1965]

c/a = 1.6306

Volume „ 161.01 A

3

Density

(calculated) 8.409 g/cm 3

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 0

, Cr°, Nb° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 0.320 x 10" 3

References

Cromer, D. T. and Mann, J. B. (1968) . Acta

Crystallogr. A24 , 321.

Faller, J. G. and Skolnick, L. P. (1963) . Trans. AIME 227 , 687.

Friauf, J. B. (1927). Phys. Rev. 29_, 34. Ganglberger, E., Nowotny, H. , and Benesovsky,

F. (1965). Monatsh. Chem. 96, 1658.

Calculated Pattern (Peak heights)

o d (A) I hkJl 20(°) „ \ = 1.540598A

3.708 I I 0 1 23.98

2.679 5 1 0 2 31 .04

2.424 50 1 1 0 37.06

2.232 85 1 0 3 40.38

2.109 15 2 0 0 43*04

2.067 10 0 I 1 2 43.76

2.029 70 2 0 1 44.62

1 .976 10 0 0 4 45.88

1.854 5 2 0 2 49.10

1 .789 5 1 0 4 51. 02

1.480 £ I 0 5 62.74

1 .473 1 2 1 Z 63.06

1 .400 5 3 0 0 66.78

1.360 25 2 1 3 69.02

1 .319 15 3 0 2 71. 44

1 • 263 20 2 0 5 75. 16

1 .258 5 1 0 6 75.54

1 .238 5 2 1 4 76.98

1.212 15 2 2 0 78.90

1 .120 5 2 1 5 86 . 88

1.116 5 2 0 6 87.28

1.091 1 1 0 7 89.86

1.065 1 0 3 1 3 92.62

1 .050 1 4 0 0 94.40

1.041 5 4 0 1 95 .50

1 .033 5 2 2 4 96.38

1 .0 14 1 2 1 6 98.88

1.003 1 3 1 4 100.28

.962 5 1 0 8 106.38

.938 1 3 1 5 110. 44

.920 I 2 1 7 113.66

.916 5 4 1 0 114.40

.915 5 1 1 8 1 14.62

.905 5 3 2 3 116.70

.893 10 4 1 2+ 1 1 9. 28

.875 cS3 0 5 123.46

.872 5 3 1 6 123.98

.866 1 3 2 4 125.62

.860 1 1 0 9 127.22

.839 5 2 1 8 133. 30

* 823 I 3 2 5 138.86

.821 5 4 0 6 139.48

.811 1 3 1 7 143.60

.608 1 3 3 0 144.78

.807 5 3 0 8 145.12

.800 5 5 0 3 148.56

.794 1 4 2 0 152. 16

.792 5 3 3 2 153.24

140
Chromium Cobalt Niobium, CoCrNb - (continued)

Calculated (Integrated)

d (A) I wa 20(°) 0 A = 1.540598A

3.709 1 1 0 1 23.97

2.879 5 l 0 2 31.04

2.424 50 1 1 0 37.05

2.232 85 1 0 3 40 .37

2.100 15 2 0 0 43.04

2.067 100 1 1 2 43.76

2.029 70 2 0 1 44.62

1 .977 10 0 0 4 45. e7

1.854 5 2 0 2 49.09

1 .789 5 1 0 4 51 .02

1 .480 5 1 0 5 62.73

1.473 1 2 1 2 63.06

1.400 5 3 0 0 66.77

1 .360 25 2 1 3 69.02

1.320 20 3 0 2 71 .43

1.318 5 0 0 6 71.54

1.263 20 2 0 5 75.15

1 .257 1 1 0 6 75.56

1 .238 5 2 1 4 76.98

1.212 20 2 2 0 78.90

1.120 5 2 1 5 86.88

1 .1 16 5 2 0 6 87.28

1.091 1 1 0 7 89.85

1 .065 10 3 1 3 92.62

1.050 1 4 0 0 94.40

1.041 5 4 0 1 95.49

1.033 5 2 2 4 96.39

1.014 1 2 1 6 98.88

1.003 1 3 1 4 100.28

.962 5 1 0 8 106.39

.938 5 3 1 5 110.45

.920 5 2 1 7 1 13.65

• 916 5 4 1 0 114.41

.915 5 1 1 8 114.63

.905 10 3 2 3 116.71

.893 10 4 1 2 119.28

.892 5 2 2 6 1 19.40

.875 10 4 0 5 123.45

.873 1 3 1 6 123.93

.866 1 3 2 4 125.61

.860 1 1 0 9 127.21

.639 5 2 1 8 133.30

.823 5 3 2 5 138.86

.821 5 4 0 6 139.47

.811 5 3 1 7 143.60

ana i—s 3 3 0 14 4 . 78

.807 5 3 0 8 145.13

.800 5

cz 0 3 148.56

.794 5 4 2 0 152.16

.792 10 3 3 2 153.24

141
Chromium Cobalt Tantalum, CoCrTa

Structure

Hexagonal, P63/mmc ( 194 ) , Z = 4, a ternary Laves

phase, isostructural with MgZn2, from powder

data [Kuo, 1953] .

Atom positions

6(h) 3 chromium(l) and 3 cobalt(l)

2(a) 1 chromium(2) and 1 cobalt(2)

4(f) 4 tantalum

[Friauf (1927); Faller and Skolnick (1963)]

Lattice constants

a = 4.856 A

c = 7.952 [Kuo (1953), table II]

c/a = 1.6376

Volume 0 162.4 A

3

Density

(calculated) 11.94 g/cm 3

Thermal parameters

Isotropic: tantalum B = 0.75; chromium B = 1.0;

cobalt B = 1.0

Scattering factors

Co 0

, Cr°, Ta° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 0.599 x 10" 3

References

Cromer, D.T. and Mann, J.B. (1968) . Acta Crystallogr. A24 , 321.

Faller, J.G. and Skolnick, L.P. (1963) . Trans.

AIME 227 , 687.

Friauf, J. B. (1927) . Phys. Rev. 29, 34.

Kuo, K. (1953) . Acta Met. 1, 720.

Calculated Pattern (Peak heights)

d(A) I hkl 20 (°) „ A = 1.540598A

4.203 20 1 0 0 21 .12

3 .973 1 5 0 0 2 2 2.36

3.717 20 1 0 1 23.92

2 .688 20 1 0 2 3 0. 94

2.428 75 1 1 0 37.00

2.243 100 1 0 3 40. 18

2.103 15 2 0 0 42.98

2.072 90 1 1 2 43.64

2.033 45 2 0 1 44.54

1 .988 5 0 0 4 45.60

1 .797 5 1 0 4 50.76

1 .647 5 2 0 3 55.76

1.589 5 2 1 0 57.98

1 .559 5 2 1 1 59.24

1 .487 10 1 0 5 62.38

d(A) I hkJl X20 (°) = 1.540598A

1 .476 5 2 1 2 6 2.92

1.402 1 0 3 0 0 66.66

1 .363 30 2 1 3 68.82

1 .325 5 0 0 6 71 .08

1 .322 20 3 0 2 71 .28

1 .269 20 2 0 5 74.78

1.241 1 2 1 4 76.70

1.214 15 2 2 0 78.76

1 . 166 1 3 1 0 82.66

1 • 163 5 1 1 6 82.92

1.161 5 2 2 2 83 . 14

1.154 1 3 1 1 83.74

1.124 1 0 2 1 5 86.50

1.121 10 2 0 6 86 • 78

1*119 5 3 1 2 87. 04

1 .097 1 1 0 7 89.24

1 .068 15 3 1 3 92.36

1.051 1 4 0 0 94.22

1 .042 5 4 0 1 95 • 30

1 .036 1 2 2 4 96.06

1.018 1 2 1 6 98.36

.977 1 4 0 3 1 0 4 . 04

.967 5 1 0 8 105.56

.965 1 3 2 0 10 5.94

• 963 1 3 0 6 106. 24

.941 5 3 1 5 109.96

.9 38 5 3 2 2 110.38

.924 1 2 1 7 1 12.92

.920 5 1 1 8 1 13.72

.918 10 4 1 0 114.16

.9 07 1 0 3 2 3 1 16.34

.899 1 2 0 8 118.00

.895 5 2 2 6 1 18.74

.894 1 0 4 1 2 1 18.96

.877 5 4 0 5 122.88

.876 5 3 1 6 123. 24

.865 1 1 0 9 125.96

.843 5 2 1 8 132.12

• 825 5 3 2 5 136.08

.824 5 4 0 6 138.52

• 814 1 3 1 7 142.36

.811 5 3 0 8 143.62

.809 5 3 3 0 144. 28

.802 5 5 0 3 147 .82

.795 1 4 2 0+ 15 1 .50

.793 5 3 3 2 152.48

.791 5 4 2 1 153.82

142
Chromium Cobalt Tantalum, CoCrTa - (continued)

Calculated Pattern (Integrated)

o d (A) I 20 (°)

X = 1. 5405?

4.205 20 1 0 0 21.11

a Q T A 1 0 O o 2

Jirlo a 7 i q 1 3 1 0 1 2 3. 92

o coo 1 5 1 0 2 3 0. 93

2 «4 28 70 1 1 0 36.99

2.242 100 1 0 3 40. 18

1 o (J 0 42 . 98

o a 7 o o r\ *l 1 A c; oc. 0 1 4 4. 53

1 Q Q Q i\0 0 4 45 . 59

1.797 5 1 0 4 50.76

1 «o4 7 1 0 2 0 3 5 5. 76

i con 2 1 0 57.97

b 2 1 1 59 . 23

1 o

*1 0i—D 62 .37

1 .476 5 2 1 2 62.92

1 A A O 1 A1 u

aJ U

/•v 66 .67

ItJOJ o 1

t ^ -a oc ou r\U o f 1 . 0 T

1

1 Jtt 199 5 A aO U f 1 . £b

1.266 20 2 0 5 74.79

1 • col cD 1 O o 7 5. 09

1 OA 1 1 tc^l 1

t1 4 76 . 70

a k 1 o 2 0 78 . 77

1*1 DO O 1 0 62 . 66

1 .163 1 1 1 6 82.93

1 1 1 1 • 1 O 4 1 2 2 2 83.12

1 1 C A 1 o 1 1 83. 75

1 1 9A 1 A 1 o 86 . 50

1 1 Q 1 2 0 6 86 . 79

1 .1 19 1 3 1 2 86.98

1 1 0 7 89 • 24

1 A A £3

li o 3 1 3 92 . 36

1 A C 1 1 4 0 0 94 • 22

A A 1 D 4 0 1 95 . 30

1 .036 1 2 2 4 96.06

i Ala 2 1 6 98. 36

077 0 3 10 4. 04

• Vo f 1 0 8 105. 56

1 aO 2 0 10 5. 96

.963 1 3 0 6 106.23

oca i 3 2 1 107. 08

O A 1 1 0 3 1 5 109. 97

• QV Jo <i 3 2 2 110. 49

• V £ H co 2 1 7 112.91

.920 1 0 1 1 8 113.73

.918 1 0 4 1 0 114.15

.907 15 3 2 3 116.35

.899 1 2 0 8 118.00

.895 5 2 2 6 1 18.74

O d(A) I 20 (°) „ X = 1.540598A

.894 1 5 4 1 2 118.96

• 877 10 4 0 5 122.67

.876 5 3 1 6 123.23

.865 1 1 0 9 125.96

.643 1 0 2 1 8 132.13

.825 1 0 3 2 5 133.08

.8 24 5 4 0 6 138.52

• 823 1 5 0 2 138.82

• 814 5 3 1 7 142.36

• 811 10 3 0 8 143.61

.809 5 3 3 0 144.27

.802 1 0 5 0 3 147.83

1Ar\VA%J A

i n\J A 3 A . G. 3

.795 5 4 2 0 151 .50

.793 10 3 3 2 152.47

.791 10 4 2 1 153.84

143
Cobalt Gallium Niobium, Co, ,Ga„ ^Nb

1.5 0.5

Structure

Hexagonal, P6 3 /mmc(194) , Z = 4, a ternary

Laves phase, isostructural with MgZn2,

from powder data [Teslyuk et al., 1964].

Atom positions

6(h) 4.5 cobalt and 1.5 gallium

2(a) 1.5 cobalt and 0.5 gallium

4(f) 4 niobium

The positions assigned were those given

for Geo.5Nij.5Ta [ibid.]

Lattice constants

a = 4.870 A

c = 7.893 [ibid., table II]

c/a = 1.6207

Volume „ 162.1 A 3

Density

(calculated) 8.857 g/cm3

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 0

, Ga°, Nb° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 0.375 x 10" 3

References

Cromer, D. T. and Mann, J. B. (1968) . Acta

Crystallogr. A24 , 321.

Teslyuk, M. Yu. , Markiv, V. Ya., and

Gladyshevs'kii, E. I. (1964). J. Struct.

Chem. USSR 5, 364.

Calculated Pattern (Peak heights)

0 d(A) I hkJl 20(°) „ A = 1.540598A

2*681 5 1 0 2 31 .02

2*435 45 1 1 0 36.88

2.232 80 1 0 3 40 .38

2*108 15 2 0 0 42.86

2.072 100 1 1 2 43.64

2.037 75 2 0 1 44.44

1 .973 1 5 0 0 4 45.96

1 .860 10 2 0 2 48.94

1.787 1 0 1 0 4 51 .06

1 .478 5 1 0 5* 62.80

1 .406 5 3 0 0 66. 46

1 .3 63 25 2 1 3 68.80

1 .324 1 5 3 0 2 71.14

1.316 5 0 0 6 71 .68

1 .264 20 2 0 5 75. 12

1 .256 1 1 0 6 75*66

1.240 5 2 1 4 76*80

1 .217 1 5 2 2 0 78.50

1 • 122 5 2 1 5 86.74

1.116 5 2 0 6 87.28

1 .089 1 1 0 7 90.00

1 .069 10 3 1 3 92.22

1 .054 1 4 0 0 93.86

1 .045 5 4 0 1 9 4.96

1.0 36 5 2 2 4 96. 04

1.015 1 2 1 6 98.78

1 .006 1 3 1 4 99.90

.961 5 1 0 6 106.60

.940 1 3 1 5 110.10

.920 5 4 1 0+ 1 13.62

.914 5 1 1 6 114.78

.908 5 3 2 3 116.04

.896 10 4 1 2 118.50

.894 5 2 2 6 119.08

.877 5 4 0 5 122.94

.875 5 3 1 6 123.46

.869 1 3 2 4 124.92

.859 1 1 0 9 127.56

.839 5 2 1 8 133.32

.825 1 3 2 5 138.06

.823 S 4 0 6 138.86

.812 5 3 1 7+ 143.22

.808 1 3 0 8 145.04

.803 5 5 0 3 147.08

144
Cobalt Gallium Niobium, Co, r Ga^ r Nb - (continued)

1-5 0.5

Calculated Pattern (Integrated)

a (a) I hki, 20 (°) 0 A = 1.540598A

2.882 5 it 0 2 31 .01

2.435 45 1 1 0 36.88

2.232 80 1 0 3 40.37

2.109 10 2 0 0 42.85

2 ,0 72 1

1L p "» O • 0"r

2.037 70 p 0 1 44.43

1.973 15 0 0 4 45.96

1 .860 10 2 0 2 48.93

1.787 10 1 0 4 51.06

1 .478 1

f\\J

1 .478 1 p 1 2 62.82

1.406 5 3 0 0 66.45

1.363 25 2 1 3 68.80

1 .324 20 3 0 2 71 . 13

1 .3 1 ft ts 0

nKM O 7 1 , £fl f 1 • OO

1.264 20 £ 0 5 75.11

1.2S6 1 1 0 6 75.67

1.240 5 2 1 4 76.81

1 .218 20 2 2 0 78.50

1.1 22 2 1 5 Aft . 7^

1.116 5 p 0 6 87.28

1 .089 1 1 0 7 90.01

1.069 10 3 1 3 92.22

1.054 1 4 0 0 93.87

1 .045 R 4 V i

1.036 5 &o 2 4 96.05

1.019 1 4 0 2 98.26

1 .0 15 1 2 1 6 98.79

1.006 1 3 1 4 99.91

Ii 2 n\J f lull 53

.961 c 1 0 8 106.61

.940 1 3 i 5 110.09

.921 5 2 i 7 1 13.60

.920 5 4 i 0 1 13.64

eO 1

1 Oo 1 1 A 7Q

.908 10 o 2 3 1 16.04

.896 10 4 1 2 1 18.50

.894 5 2 2 6 119.10

.877 10 4 0 5 122.93

.874 1 3 1 o l«i J • OO

.869 1 2 4 124.92

.859 1 l 0 9 127.56

.839 5 2 1 8 133.32

.825 5 3 2 5 138.06

.823 5 4 0 6 138.67

.812 5 3 1 7 143.20

.8 12 5 3 3 0 143.26

.810 1 2 0 9 144.08

.808 5 3 0 8 145.04

• 803 5 5 0 3 147. 07

145
Cobalt Gallium Tantalum, Co, r Ga„ Ta

1.5 0 . d

Structure

Hexagonal, P63/mmc (194) , Z = 4, a ternaryLaves phase, isostructural with MgZn2, from

powder data [Teslyuk et al., 1964].

Atom positions

6(h) 4.5 cobalt and 1.5 gallium

2(a) 1.5 cobalt and 0.5 gallium

4(f) 4 tantalum

The positions assigned were those given for

Geg.5Ni1.5Ta [ibid.]

Lattice constants

a = 4.860 A

c = 7.861 [ibid., table II]

c/a = 1.6175

Volume „ 160.8 A

3

Density

(calculated) 12.57 g/cm 3

Thermal parameters

Isotropic: cobalt B = 1.0; gallium B = 1.0;

tantalum B = 0. 75

Scattering factors

Co Q

, Ga° [Cromer and Mann, 1968]

Ta° [International Tables, 1974]

Scale factor (integrated intensities)

Y = 0.632 x 10-3

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24 , 321.

International Tables for X-ray Crystallography TV (1974) . (The Kynoch Press,

Birmingham, Eng.) p. 101.

Teslyuk, M. Yu., Markiv, V. Ya. , and Gladyshevs'kii, E. I. (1964) . J. Struct. Chem.

DSSR 5, 364.

Calculated Pattern (Peak heights]

d(A) I hki 28(°) „ X = 1.540598A

4.207 15 1 0 0 21 . 10

3.928 1 0 0 0 2 22.62

3.708 15 1 0 1 23.98

2.872 15 1 0 2 31. 12

2.430 70 1 1 0 36.96

2.224 100 1 0 3 40.52

2.105 15 2 0 0 42.94

2.067 95 1 1 2 43.76

2.033 50 2 0 1 44.54

1.965 5 0 0 4 46. 16

1.781 5 1 0 4 51.26

1 .641 '5 2 0 3 56.00

1.591 1 2 1 0 57.92

1.559 1 2 1 1 59.22

I .473 15 1 0 5+ 63.06

d(A) I hki. X

2G(°) „ = 1.540598A

1 .403 lO 3 0 0 66.60

1 .360 30 2 1 3 69. OO

1.321 15 3 0 2 71.32

1 .310 5 0 0 6 72.02

1.260 20 2 0 5 75.40

1.251 5 1 0 6 76.02

1.237 1 2 1 4 77.06

1.215 15 2 2 0 78.70

1 . 167 1 3 1 0 82.58

1.161 1 2 2 2 83. 14

1 .155 1 3 1 1 83.70

1. 153 1 1 1 6 83.82

1 .1 18 10 2 1 5 87.08

1.112 5 2 0 6 87.66

1 .085 1 J 0 7 90.46

1 .066 15 3 1 3 92.50

1.052 1 4 0 0 94. 12

1 .043 5 4 0 1 95.22

1 .033 1 2 2 4 96.36

1.011 1 2 1 6 99.22

.976 1 4 0 3 104.16

.957 5 1 0 8+ 107.22

• 937 5 3 1 5 1 10.54

• 918 5 4 1 0 1 14. OO

•917 5 2 1 7 114.20

.911 5 1 1 8 115.46

.906 10 3 2 3 116.46

• 694 lO 4 1 2 1 1 8 . 92

.891 5 2 2 6 1 1 9 . 68

•874 5 4 0 5 123.50

.872 5 3 1 6 124.20

.855 1 1 0 9 128.50

.836 5 2 1 8 134.26

.823 5 3 2 5 138.84

.821 5 4 0 6 139.64

.810 5 3 3 0 143.98

• 809 1 3 1 7 144.26

• 805 5 3 0 8 146.30

• 801 5 5 0 3 147.96

.795 1 4 2 0 151.14

.793 5 3 3 2 152.32

.791 5 4 2 1 153.50

.786 1 0 0 10 156.96

146
Cobalt Gallium Tantalum, Co

1 5GaQ 5Ta - (continued)

Calculated Pattern (Integrated)

o a (a) I hkJl 20(°)

A = 1.54059

4.209 15 1 0 0 21 .09

3.931 1 0 0 0 2 22.60

3.71

1

15 1 0 I 23.96

2.873 15 1 0 2 31.11

2.430 70 1 1 0 36.96

2.224 100 1 0 3 40.52

2.104 15 2 0 0 42.94

2.067 1 00 1 1 2 43.76

2.033 50 2 0 1 44.53

1.965 5 0 0 4 46. 15

1 .781 5 1 0 4 51 .26

1 .641 5 2 0 3 56.00

1.591 1 2 1 0 57.92

1 .559 1 2 1 1 59.21

1.475 5 2 1 2 62.98

1 .473 10 1 0 5 63.07

1 .403 10 3 0 0 66.60

1 .360 35 2 1 3 69.01

1.321 20 3 0 2 71 .32

1 .310 5 0 0 6 72.02

1 .260 25 2 0 5 75.41

1.251 5 1 0 6 76.02

1 .236 1 2 1 4 77.07

1 .215 20 2 2 0 78.69

1. 167 1 3 1 0 82.58

1.161 1 2 2 2 83.15

1 .155 1 3 1 1 83.69

1. 153 1 1 1 6 83.82

1 .1 19 1 3 1 2 87.00

1.118 10 2 1 5 87.08

1.112 5 2 0 6 87.67

1 .085 1 1 0 7 90.46

1 .066 15 3 1 3 92.51

1.052 1 4 0 0 94.12

1 .043 5 4 0 1 95.22

1.033 5 2 2 4 96.38

1.011 5 2 1 6 99.22

1 .004 1 3 1 4 100.26

• 976 1 4 0 3 104. 16

.958 1 3 0 6 107. 11

.957 5 1 0 8 107.22

.938 1 3 2 2 110.47

• 937 5 3 1 5 1 10.55

• 9 18 10 4 1 0 1 14.00

• 917 5 2 1 7 114.20

.91 1 10 1 1 8 115.47

.906 15 3 2 3 116.47

.894 15 4 1 2 118.92

.891 5 2 2 6 119.69

.890 1 2 0 8 1 1 9 . 80

O a (A) I hkJl 20(°) 0 X = 1.540598A

• 874 io 4 0 5 123.50

.872 5 3 1 6 124.21

• 855 1 1 0 9 128.50

.836 10 2 1 8 134.27

.823 1 5 0 2 138.73

.823 IO 3 2 5 138.84

.820 5 4 0 6 139.75

.810 5 3 3 0 143.97

.809 5 3 1 7 144.28

• 805 1 0 3 0 8 146.30

.801 10 5 0 3 147.95

.795 5 4 2 0 151 . 13

.793 15 3 3 2 152.32

.791 IS 4 2 1 153.50

.786 5 0 0 10 156.99

147
Cobalt Germanium, Co

5 Ge7

Structure Calculated Pattern (Peak heights)

Tetragonal, I4mm (107) , Z = 2, from powder data

[Stolz and Schubert, 1962].

0 d (A) I hkS, 20(°) 0 X = 1.540598A

Atom positions

2(a) 2 cobalt (1) 8(c) 8 cobalt(2) A . ftp A 1 V & 10. is

2(a) 2 germanium(l) -> • O I O 1 2

rtU nU O ^ Ofi t O « £(j

4(b) 4 germanium (2) O O Aft 1C 2

11 1 ^ A . "39 8(d) 8 germanium (3) [ibid.] 1 A 0 ft 0c. 2 .701 1 O 2 c fiw O j • 1 *

Lattice constants

a = 7.641 A 2 .4 16 | 3 1 Aw O f • X o

c = 5.814 [ibid.] 2.333 1 a 3 V 1 JOTO. c A • OO

a.lt-j c • o & o

cs 2 n •jo. OA

c/a = 0.7609 1 .991 25 3 2 45 • 52

1 .979 100 2 2 2 45« 82

Volume 0 339.45 A 3 1.910 40 4 0 0 47 # 56

1 . 878 1 0 1 0 3 48 42

Density 1X -. 7ft*> ' O J e 4 11

1 O 1 • f (calculated) 7.854 g/cm 3 1 .708 1 4 2 0 5 3 • 60

1 .686 5 2 1 3 54» 38

Thermal parameters

Isotropic: overall B = 1.0 1 .596 1 4 0 2 57.70

1 .542 3 0 3 59« 92

Scattering factors 1 - 47R c 4 1 ~

Co 0

, Ge° [Cromer and Mann, 1968] 1 .474 5 4 2 2 63 • 02

1 .454 5 0 0 4 6 4 • 00

Scale factor (integrated intensities)

Y

= 0. 599 x 10" 3 1 .379 5 5 2 67« 94

1 .359 I 2 0 4 69* 08

References 1 .icl 1 n 4 A AO m. ^4

Cromer, D. T. and Mann, J. B. (1968). Acta co 4 1 a * u • ec

Crystallogr. A24, 321.

1 .5firt 1 tcou 1 2 **A 74. (\r\

( ** • Uv

Stolz, E. and Schubert, K. (1962). Chem. Erde

22, 709. 1 .228 1 6 1 1 77.72

1 •£UV cs 5 w

-ax 7Q. r 7« QQDO

1-1 oec i • i1 5

•a *1 AO AV -• 7nOu

1.1 & • 1 AQKjTF 5 4 82 • 44

1-1 AA 1

J. 6 V C QO. AA

1 .157 10 4 0 4 8 3.50

1 • 1 *»o 11 5 0c.

-aO AO**A • C3DA

1 1 1 A 1 *\ 6

0 £ AT . "2

A

11 tlUf 1 AT 1 4 A OA OA •11 OA

1 1 A 1 1 2 1 e ACO*A 0£A 9

1 .073 1 7 0 1 91 .78

1 A "at"* 7 d. t1 70» ^O

1 Aid BE 3

0c. OA 1 A

11 • un i* 0A CE 5 «»A OA. CsA

1 6 A, |I

ftU 11 • JO7ft

• 990 5 4 4 4 102.24

• 955 1 3 0 0 107.50

• 939 1 2 0 6 1 1 0. 20

• 935 1 7 4 1 + 1 1 0.88

• 927 1 8 2 0 1 1 2.46

• 912 5 2 2 6 1 15.24

148
Cobalt Germanium, Co Ge - (continued)

Calculated Pattern (Integrated)

o a (a) I hkS. 20(°) 0 X = 1.540598A

4.627 30 1 0 1 19. 17

3.820 1 2 0 0 23.26

2.946 30 2 1 1 30.32

2.907 10 0 0 2 30.73

2.702 10 2 2 0 33. 13

2.416 1 3 1 0 37. 18

2.333 10 3 0 1 38.56

2.313 5 2 0 2 38.90

1 .991 20 3 2 1 45.52

1 .979 100 2 2 2 45. 82

1.910 45 4 0 0 47.56

1.879 10 1 0 3 48.42

1 .766 5 4 1 1 51 .73

1 .709 1 4 2 0 53.60

1 .686 5 2 1 3 54. 38

1 .596 1 4 0 2 57.70

1.542 1 3 0 3 59.93

1 .478 1 5 0 1 62.82

1 .478 5 4 3 1 62.82

1 .473 5 4 2 2 63. 06

1 .453 5 0 0 4 64. 01

1 .378 5 5 2 1 67.95

1.359 1 2 0 4 69.09

1 .351 10 4 4 0 69.54

1 .339 5 4 1 3 70.21

1 .280 1 2 2 4 74.00

1 .228 1 6 1 1 77.71

1.200 5 5 0 3 79.87

1 .200 1 4 3 3 79.87

1 .195 1 5 3 2 80. 30

1 .169 1 5 4 1 82.44

1 . 166 1 6 0 2 82.66

1 .157 10 4 0 4 83.51

1.145 1 5 2 3 84.57

1.118 1 6 3 1 87. 12

1.116 15 6 2 2 87.33

1.107 1 4 2 4 86.18

1.101 1 2 1 5 88.81

1 .073 1 7 0 1 91.78

1 .060 1 6 4 0 93. 26

1 .033 5 7 2 1 96.45

1 .019 5 3 2 5 98.16

1.016 5 5 4 3 98.59

.996 1 6 4 2 101 .38

• 989 5 4 4 4 102. 25

.955 1 8 0 0 107.51

.939 1 2 0 6 110.19

.935 1 7 4 1 1 10.87

.927 1 8 2 0 1 12.47

.912 5 2 2 6 1 1 5 . 24

149
Cobalt Germanium Niobium, Co, ^Ge ^Nb

1.5 0.5

Structure Calculated Pattern (Peak heights)

Hexagonal, P63/mmc (194) , Z - 4, a ternary o Laves phase, isostructural with MgZn£ f from d (A) I hk£ 20 (°) 0 powder data [Teslyuk et al., 1964], X = 1.540598A

Atom positions 2.866 5 1 0 2 31*18

6 (h) 4.5 cobalt and 1.5 germanium 2.4 30 45 1 1 0 36.96

2(a) 1.5 cobalt and 0 . 5 germanium 2.218 80 1 0 3 40.64

4(f) 4 niobium 2.105 15 2 0 0 42.94

The positions assigned were those given for 2.064 100 1 1 2 43.82

\jQ Q ^ 5INI J ^ g 1SL L lDlU . J 2.033 75 2 0 1 44.54

Lattice constants

0 1.958 15 0 0 4 46.34

a — 4 . obi) A 1.854 10 2 0 2 49. 10

— "7 fill r ' l J n i c = /.832 Ubid. J 1.775 1 0 1 0 4 51 .44

1 .474 1 2 1 2 63.02

c/a = 1 . 6115

1.468 5 1 0 5 63.30

Volume „ 1 .403 5 3 0 0 66.60

Tar* o 7\ 3 IbU. Z A 1 .359 25 2 1 3 69.08

1.321 15 3 0 2 71 .36

Dens ity 1 .305 5 0 0 6 72.34

(calculated) y.O^z g/cm

1 .257 20 2 0 5 75.62

Thermal parameters 1.247 1 1 0 6 76.32

Isotropic: overall B = 1.0 1.235 5 2 1 4 77.20

1 .215 15 2 2 0 78.70

Scattering factors 1.116 5 2 1 5 87.28

Co", Ge", Nb° [Cromer and Mann, 1968]

1 .109 5 2 0 6 87.96

Scale factor (integrated intensities) 1.081 1 1 0 7 90.86

Y = 0.37b x 10 1.066 1 0 3 1 3 92.58

1 .052 1 4 0 0 94. 12

References 1 .043 5 4 0 1 95.24

Cromer, D. T. and Mann, J. B. (1968) . Acta

Crystallogr. A24, 321. 1 .032 5 2 2 4 96. 52

Teslyuk, M. Yu. , Markiv, V. Ya. , and Glady- 1 .009 1 2 1 6 99.52

shevs'kii, E. I. (1964) . J. Struct. Chem. 1.003 1 3 1 4 10 0.40

USSR b, 364. .988 1 2 0 7 102.48

.954 5 1 o 8 107.76

.936 1 3 1 5 110.76

.918 5 4 1 0 1 14 .00

.915 1 2 1 7 1 14.64

.908 5 1 1 8 116.06

.906 5 3 2 3 1 16.54

.894 10 4 1 2 1 1 a . 96

.889 5 2 2 6 120.02

.873 5 4 0 5 123.74

.870 3 1 6 124.56

. 866 J 3 2 4 125.62

.852 1 1 0 9 129.36

.834 2 1 8 135.00

.822 1 3 2 5 139. 16

A 1 Q 4 o 140 . 20

.8 10 3 3 0 143.98

.808 3 1 7 144.96

.803 3 0 8 147.26

.801 5 5 0 3 148 .10

150
Cobalt Germanium Niobium, Co-, 5GeQ gNb- - (continued)

Calculated Pattern (Integrated)

d(A) I hkil 20(°) „ X = 1.540598A

2.867 5 1 0 2 31.17

2.430 45 1 1 0 36.96

2.219 80 1 0 3 40 .63

2. 104 10 2 0 0 42.94

2.065 100 1 1 2 43.81

2.032 75 2 0 1 44.55

1 .958 15 0 0 4 46.33

1 .854 10 2 0 2 49.11

1.775 1 0 1 0 4 51 .43

1 .474 1 2 1 2 63.02

1.468 5 1 0 5 63.30

1 .403 5 3 0 0 66.60

1 .358 25 2 1 3 69. 09

1.321 20 3 0 2 71 .36

1 .305 5 0 0 6 72.33

1 .257 20 2 0 5 7 5.62

1 .247 1 1 0 6 76.32

1 .235 5 2 1 4 77.20

1 .2 15 20 2 2 0 78.69

1.116 5 2 1 5 87.28

1 . 109 5 2 0 6 87.96

1 .081 1 1 0 7 9 0.86

1.066 1 0 3 1 3 92. 58

1 .052 1 4 0 0 94. 12

1.043 5 4 0 1 95.23

1 .032 5 2 2 4 96.51

1 .016 1 4 0 2 9 8.58

1 .009 1 2 1 6 9 9.52

1 .003 1 3 1 4 1 0 0 . 39

.988 1 2 0 7 102.47

.954 5 1 0 8 107.77

• 936 1 3 1 5 110.77

.918 5 4 1 0 1 14.00

.915 5 2 1 7 1 14.64

.908 5 1 1 8 116.05

.906 1 0 3 2 3 11 6.55

.894 15 4 1 2 118.96

.889 5 2 2 6 120.02

.873 1 0 4 0 5 123.75

.870 1 3 1 6 124.57

• 866 1 3 2 4 125.62

• 852 1 1 0 9 129.35

• 834 1 0 2 1 8 135.00

.822 5 3 2 5 139. 16

.819 5 4 0 6 140.20

.810 5 3 3 0 143.97

.808 5 3 1 7 144. 97

.804 1 2 0 9 146.62

.803 5 3 0 8 147.26

.801 5 5 0 3 148.09

151
Cobalt Germanium Tantalum, Co

1 5 GeQ 5Ta

Structure

Hexagonal, P63/mmc (194) , Z = 4, a ternary Laves

phase, isostructural with MgZn2, from powder

data [Teslyuk et al., 1964].

Atom positions

6(h) 4.5 cobalt and 1.5 germanium

2(a) 1.5 cobalt and 0.5 germanium

4(f) 4 tantalum

The positions assigned were those given for

Geo.5Nij.5Ta [ibid.]

Lattice constants

a = 4.875 A

c = 7.817 [ibid., table II]

c/a = 1.6035

Volume 0 160.9 A

3

Density

(calculated) 12.62 g/cm3

Thermal parameters

Isotropic: cobalt B = 1.0; germanium B = 1.0;

tantalum B = 0.75

Scattering factors

Co 0

, Ge° [Cromer and Mann, 1968]

Ta° [International Tables, 1974]

Scale factor (integrated intensities)

Y = 0.623 x 10" 3

References

Cromer, D. T. and Mann, J. B. (1968) . Acta

Crystallogr. A24 , 231.

International Tables for X-ray Crystallography

IV (1974) . (The Kynoch Press, Birmingham,

Eng.) p. 101.

Teslyuk, M. Yu., Markiv

,

V. Ya. , and Gladyshevs 1 kii, E. I . (1964) J. Struct. Chem.

USSR 5 , 364.

Calculated Pattern (Peak heights)

d(A) I 20(°) 0 X = 1.540598A

4.219 15 1 0 0 21.04

3.907 10 0 0 2 22.74

3.714 15 1 0 1 23.94

2.668 15 1 0 2 31. 16

2.438 75 1 1 0 36.84

2.217 100 1 0 3 40.66

2. 1 11 15 2 0 0 42.80

2.068 100 1 1 2 43.74

2.038 50 2 0 1 44.42

1.954 5 0 0 4 46.44

d(A) I hkJl 20 (°) X = 1.5405'

1.774 5 1 0 4 51 .48

1 -A An c p AU

aO

c n p

11 -t RQK J 70 A p£. A

f\U eOr*a a>o 72

1 a 1

•1 59 • 04

D £p 1 62 • 60

1.466 10 1 0 5 63*40

A

1 .Aft7 • *r V » A1 nu

aO

A AU 0 0 • 00

A *JC 1 oua p 1A aO O O • aO

X

1 sO

aO rt

\J p r A • lO

1 «303 c•J AV Si O 79. £E|"1 » e •

1*256 20 2 0 5 75.64

cO A U D 7r AO • AA**D 1.3 A • «_ JO 1A «£ A A*r 77r r •

1 AA U

1 <s A 9

0& f\y

-7 Q A A 1.17 1 A * A r A 1

a.O A u 0«i O P • COPQ

1*163 1 2 2 2 82*92

A • A 3 0 X

-a 0 A A Q a A A 1.1 X • A AO"*7 1A

1A 1A O OA OA O** • c;U 1.1 1A aO 1A p AOOA • 7Ar *r X • A A r 1 ft p A O A a1 pp

1 .109 5 2 0 6 88.02

1 n fift 1A 1 U f O « AA

1 . rtAft A • UOO A O

•aO A aO

1 A c; c 1A •• U u qVo-a aa • 7*

1 AAA gsD 4 O

*1 9 4 • 86

1*034 1 2 2 4 96.30

1

1 »uuy n ao 1 1 O A99A CE A • DO

1 AAA 1A aO 1A A•r 1lUUt A A 1AOA

• 7 r O 1A *»A u aO a u 0

•voo A aO O A

t AU 7r • OO

.952 5 1 0 8 108.02

o a a A aO

0 P£. 1 1 A A A .Q "*7 D

aO A tin 1 1 Ul OO

A 1 A(1 A k O . **o ate: •V 1 o A O<L 1 f All. DO

.908 10 3 2 3 116.10

.907 5 1 1 8 116.26

.897 10 4 1 2 118.42

.890 c 2 2 6 1 1 9.88

.887 1 2 0 8 120.60

.875 5 4 0 5 123.42

• 671 1 a0 1 O 1 PA aa A 41**' • OO

• OOl A A Au Q 1£7I f

O

Q "3 a D p 1A 00 AOO • A O

• 0 tL-5

CEOaO p e9 AOO. 1 a 0 _ 0*r

• 620 1 4 0 6 1 39 . 86

• 8 13 1 u

O A O • D 0 O 1 O 11 f

1 a a fin

• 603 5 5 0 3 147. 08

• 803 5 3 0 8 147.36

• 798 1 4 2 0 149.80

.795 5 3 3 2 151 .08

• 794 5 4 2 1 152. 10

152
Cobalt Germanium Tantalum, Co

5GeQ 5Ta - (continued)

Calculated Pattern (Integrated)

d(A) I hkSL 2©(°) „ A = 1.540598A

4.232 1 5 1 0 0 21.03

3.908 1 0 0 0 2 22.73

3.7 I S 11 V

11 2.868 15 1 0 2 31 . 16

2.438 75 1 l 0 36.84

2.217 100 1 0 3 40.66

2.111 15 2 0 0 42.80

2.068 1 u w 1 2.038 50 2 0 1 44.42

1.954 5 0 0 4 46.43

1.773 5 1 0 4 51.49

1 .640 5 2 0 3 56.02

1 . 596 * c 1 A C "7 _

-7-3

1 .563 1 2 1 1 59.03

1 .477 5 2 1 2 62.85

1 .466 10 1 0 5 63.39

1.407 10 3 0 0 66.37

1 .36

1

35 2 A1 a—

j

1 .324 20 3 0 2 71. 15

1.303 5 0 0 6 72.49

1 .256 25 2 0 5 75.63

1.245 5 1 0 6 76.45

1 .236 \ 2 1M 77. in

1 .219 20 2 2 0 78.40

1.171 1 3 1 0 82.27

1. 163 1 2 2 2 82.91

1 .158 1 3 1 1 83.39

1.1 49 i i 11 o o** • £ u 1.122 1 3 1 2 86.74

1.117 10 2 1 5 87.22

1. 109 5 2 0 6 88.02

1 .080 1 1 0 7 91 .04

A . w wO 1 3

aO 11

•a 1.055 1 4 0 0 93.74

1 .0 46 5 4 0 l 94.86

1 .034 5 2 2 4 96.30

1.009 5 2 1 6 99.51

A . 1/ U 1 O 1 «*A 1U U. 13

.978 1 4 0 3 103.89

.956 1 3 0 6 107.36

.952 5 1 0 8 108.03

.940 1 3 2 2 1 1 0 . 04

.937 5 3 1 5 1 10.55

.921 10 4 1 0 113.46

.915 5 2 1 7 114.69

.908 15 3 2 3 116.09

.907 10 1 1 8 1 1 6 . 27

.897 15 4 1 2 118.41

.890 10 2 2 6 119.87

.887 1 2 0 8 120.61

0 d(A) I hkil 20(°) 0 A = 1.540598A

.875 10 4 0 5 123.42

.871 5 3 1 6 124.38

.851 1 1 0 9 129.77

.833 10 2 1 8 135.15

.825 1 5 0 2 137.92

.8 23 1 0 3 2 5 138.64

.820 5 4 0 6 139.86

.813 5 3 3 0 142.91

.808 5 3 1 7 144.80

.803 10 5 0 3 147.06

.803 10 3 0 8 147.37

.798 5 4 2 0 149.79

.795 15 3 3 2 151 .08

.794 15 4 2 1 152.06

153
Cobalt Holmium, Co n _Ho 9.2

Structure

Hexagonal, P63/111 (176), Z = 1. The structure

was determined by Lemaire et aJL. [1969] . One

of the 3 cobalt sites is only partially filled

at random.

Atom positions

6(h) 6 holmium(l)

6(h) 6 holmium (2)

6(h) 6 cobalt (1)

2<c) 2 cobalt (2)

2(b) 1.2 cobalt (3)

Lattice constants

a = 11.411 A

c = 3.984 „ (published values: a = 11.410 A, c = 3.984

[ibid. , table 4])

c/a = 0.3491

Volume 0 449.3 A

3

Density

(calculated) 9.319 g/cm 3

Thermal parameters

Isotropic [Lemaire et al. , 1969]

Scattering factors

Co 0

, Ho° [Cromer and Mann, 1968]

Scale factors (integrated intensities)

Y = 0.948 x 10 3 I/I (calculated) =9.96

corundum

References

Cromer, D. T. and Mann, J. B. (1969). Acta

Crystallogr. A24 , 321.-

Lemaire, P. R. , Schweizer, J., and Yakinthos, J. (1969). Acta Crystallogr. B25 , 710.

Calculated Pattern (Peak heights)

d(A) I hkS, 29 (°) „ X = 1.540598A

4.940 1 2 0 0 17.94

3.733 7 2 1 0 23.82

3.693 6 1 0 1 24. 08

3.293 1 3 0 0 27.06

3.266 2 1 1 1 27. 28

2.852 6 2 2 0 31 .34

2.740 42 3 1 0 32.66

2.7 25 1 00 2 1 1+ 32.84

2.538 23 3 0 1 35.34

2.470 5 4 0 0 36.34

2.319 9 2 2 1 38. 80

2.266 3 2 3 0+ 39.74

2 .258 5 1 3 1+ 39.90

2.1 56 19 1 4 0+ 41 .86

2.100 4 4 0 1 43. 04

0 T-L 11/-.'. A

zu I > 0

1 .992 13 0 0 2 45.50

1 .971 5 2 3 1 46.02

1 .896 1 1 4 1 + 47.94

1 .868 5 2 4 0 48.72

1 .775 4 1 5 0+ 51 • 44

1 .758 3 2 1 2+ 51 .98

1 .716 2 3 3 1 53.34

1 .704 1 3 0 2 53.74

1.691 8 2 4 1+ 54.20

1 .633 3 2 2 2 56 .28

1 .621 6 1 5 1 56.74

1.611 9 3 1 2 57.12

1 .582 5 5 2 0+ 58.26

1 .550 1 4 0 2 59. 58

1 .507 2 1 6 0+ 6 1 • 48

1 .496 2 2 3 2+ 61 .96

1 .470 15 5 2 1 63. 18

1 .463 7 1 4 2+ 63. 52

1 .412 2 3 5 0+ 66. 14

1 .362 3 2 4 2 68.86

1 .331 1 5 3 1 + 70.74

1 .325 3 1 5 2 71 .08

1 .296 2 6 2 I* 72.94

1 .265 3 4 5 0 75.00

1 .251 5 2 1 3+ 76.00

1 .243 2 1 7 1 76.56

1 .239 4 5 2 2 + 76.88

1 .236 3 8 0 0 77. 14

1 .232 2 3 0 3 77.40

1 .204 1 2 2 3 79. 58

1 .202 2 1 6 2+ 79.72

1.188 2 3 6 1 8 0.82

I .157 1 8 1 0+ 83.52

1 .152 1 5 3 2+ 83.94

1.111 3 1 8 1 + 87.82

1 .090 2 4 6 1 + 89.90

1.082 2 2 4 3* 90.76

1 .078 I B 2 0 91.18

1 .071 2 7 3 1 + 92.00

1 .068 3 4 5 2 92.30

1 .063 1 1 5 3 92.84

1 .059 1 9 0 1 93.38

1 .050 2 8 0 2 94.40

1 .0173 4 5 2 3 98.44

154
Cobalt Holmium, Co„ „Ho,„

9.2 12 (continued)

Calculated Pattern (Integrated)

d(A) hkJl 29 (°) „ 1.540598A

4.941

3.735

3.695

3.294

3.266

2.853

2.741

2.725

2.7 25

2.539

2.471

2.319

2.267

2.258

2.258

2.156

2.156

2.100

1 .992

1 .976

1 .97 0

1 .896

1 .868

1 .8 48

1.775

1 .775

1 .7 58

1 .716

1 .705

1.691

1 .691

1 .633

1 .625

1 .621

1 .6 1 1

1 .582

1 .582

1 .551

1.522

1 .507

1 .507

1.496

1 .496

1 .471

1 .463

1 .463

1 .426

1 .412

1 .362

1 .325

17

7

13

8

42

1 00

23

31

6

12

2

15

5

21

5

18

1

6

16

1

1

4

4

2

13

10

4

17

12

3

3

1

1

1

2

12

23

1

8

1

15

4

2

2

13

1

2

3

2

13

4

2

2

3

1

4

14

0

5

2

12

2

5

12

3

3

4

2

2

4

13

5

2

4

6

6

13

2

5

4

14

3

2

1

0

10

0

1

2

1

12

0

0

2

3

13

14

0

0

0

3

4

4

0

1

5

13

0

2

4

2

3

5

1

2

5

0

0

1

6

2

3

2

1

4

4

5

4

5

0

0

10

1

0

0

1

1

1

0

10

1

1

0

0

12

0

1

10

2

0

0

2

12

1

12

0

12

0

0

2

10

0

2

2

12

2

0

0

2

2

17.94

23.80

24.07

27.05

27.28

31 .33

32.65

32.84

32.84

35.33

36.33

38.79

39.73

39.89

39.89

41 .86

41 .86

43.05

45.50

45.88

46. 02

47.93

48.72

49.28

51 .44

51.44

51 .98

53.34

53.73

54.20

54.20

56.28

56.61

56.73

57. 11

58.26

58.26

59.57

60.81

61 .48

61.48

61.96

61 .96

63. 17

63.53

63.53

65.37

66. 14

68.86

71 . 08

d (A) I hkJl 29 (°) „ X = 1.540598A

1 .296 2 6 2 1 72.94

1 .296 1 2 6 1 72. 94

1 .265 4 4 5 0 75.00

1 .251 7 2 1 3 75.99

1 .251 1 1 2 3 75.99

1 .244 3 1 7 1 76.55

1 .239 2 2 5 2 76.88

1 .239 3 5 2 2 76. 88

1.235 3 8 0 0 77. 16

1 .232 2 3 0 3 77.42

1 .204 1 2 2 3 79. 56

1 .202 1 6 1 2 79.72

1 .202 2 1 6 2 79. 72

1 .188 3 3 6 1 80.81

1 .1 52 1 5 3 2 83.94

1.1 52 1 3 5 2 83 . 94

1.146 1 2 3 3 84 • 48

1.112 1 7 3 0 87.71

1.111 4 1 8 1 87.81

1 .090 .1 6 4 1 89.90

1 .090 3 4 6 1 89.90

1 .082 2 2 4 3 90.75

1 .078 1 8 2 0 91.19

1 .071 2 7 3 1 91 .99

1 .071 1 3 7 1 9 1 .99

1 .068 4 4

5' 2 92.31

1 .063 2 1 5 3 92. 84

1 .059 1 9 0 1 93.39

1 .0 50 3 8 0 2 94.40

1 .0 172 6 5 2 3 98.44

155
Cobalt Magnesium, Co

2Mg

Structure

Hexagonal, P6 3/mmc (194) , Z = 4, a Laves phase,

isostructural with MgZri2, from powder data

[Stadelmaier and Yun, 1961]

.

Atom positions

4(f) 4 magnesium

2(a) 2 cobalt (1) 6(h) 6 cobalt (2)

The "ideal" parameters and distributions of

the C14 structure type were used [Friauf,

1927]

.

Lattice constants

a = 4.866 A

c = 7.926 [Smith and Smith, 1964]

c/a = 1.6289

Volume 0 162.53 A

3

Density

(calculated) 5.811 g/cm 3

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 0

, Mg° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 0.187 x 10" 3

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24 , 321.

Friauf, J. B. (1927). Phys. Rev. 29_, 34. Smith, J. F. and Smith, M. J. (1964). ASM

(Amer. Soc. Metals) Trans. Quart. 57_, 337.

Stadelmaier, H. H. and Yun, T. S. (1961). Z. Metallk. 52, 477.

Calculated Pattern (Peak heights)

0 d(A) I hk£ 20(°) 0 X = 1.540598A

4.21 70 x 0 0 21.08

3 .96 0 u

0

3.72 1 A 1 £J« 7<J 2 .886 *1 I A(J *c 2.433 1 0 1 A OO • 7fc

2.238 40 1 0 3 40.26

2.1 06 9 2

A AII £l O Oft 2. 073 aODc 1 1 tL 0 f\ "at d • U 00 1 A A 2

AU 1A r » • "*w

1 .90I ou 0

Au rA H w • r O

1.860 40 2 0 2 48.92

1 .793 1 5 1 A A*+ 0 y » 00

1 .647 20 2

a O 9 9 • r O

1 .593 5 2 11 A

1 .561 5 2 11 A J7I 1C

1 .444 1 2 0 4 64.50

1 .405 1 3 u

A £ £ , CO

1 .364 A O 2 11 OO* r w

1 .324 1 9 3 c£ f A • Aw

1 . 267 1 9 2 A 7* _ QA

1 .241 5 2 1 4 76.70

1.216 1 5 2

A.u 7P. so

1.1 69 1 3 1A AU OO. oci AHOA

1.1 63 s 2 c. AO. OA

1.161 5 1 1 O

1.156 1 3 1 1 83.54

1.119 O 2

a O WW* PA- QA7W

1 .094 1 1 Au r Q Q . C£ W 7 • WW

1 lOOV 9 3 1

1 . 044 p 4 A QK. 7 w • UwA A

1.037 10 2 2 4 95.98

1.018 5 4 7 O • J C. 1.017 1 2

11 D OA. 7 O • CwUA

1 .0 07 5 3 11 H Q7 Q7 • OHAA

• 9974 5 2 f

1A UA 1A .10 • A t

.9908 1 0 0 8 102.06

•9786 1 4 A a IA-3. CI A .9668 1 3

O A 1A ACU 9 • OHAA

• 9644 1 0 0 A

1 OOA A • ACU £. .9622 1 3 A 0 1UQ< OO

.9229 1 2 1 7 1 13. 16

• 9079 1 3 a3 A

1 1A OA * AAUO

.8958 5 4 1 2 1 18.62

• 8949 5 2 2 6 1 18.80

.8774 5 4 0 5 122.78

.8689 1 3 2 4 124.88

156
Cobalt Magnesium, Co

2Mg - (continued)

Calculated Pattern (Integrated)

o d(A) I 20(°) 0 X = 1.540598A

4.21 60 1 0 0 21 .06

3.96 30 w 0 2 2 2.42

3.72 25 1 0 1 23.90

2.687 1 1 0 2 30.95

2.433 5 1 1 0 36.92

2.238 40 1 0 3 40.26

2.107 5 £ 0 0 42.89

2.073 85 1 1 2 43.62

2.036 100 2 0 1 44.45

1.981 30 0 0 4 45.75

1 .860 45 2 0 2 48.92

1 .793 15 1 0 4 50.68

1.647 20 2 0 3 55.76

1 .593 5 2 1 0 57.84

1.562 5 2 1 1 59.11

1 .443 1 2 0 4 64.50

1 .405 1 o 0 0 66.51

1.364 10 2 1 3 68.76

1 .324 15 3 0 2 71 . 16

1.321 1 0 0 6 71 .34

1.267 20 2 0 5 74.90

1.261 1

1X 0 6 75.34

1 .241 10 2 1 4 76.70

1.216 20 2 2 0 78.57

1.169 1 3 1 0 82.46

1.163 5 2 2 2 62.96

1.161 5 1 1 6 83. 14

1 .156 1 3 1 1 83.55

1.1 19 10 2 0 6 86.98

1 .094 1 1 0 7 89.57

1.069 5 3 1 3 92.22

1.044 5 0 1 95.05

1.037 15 2 2 4 95.98

1.018 5 4 0 2 98.32

1.017 1 2 1 6 98.50

1 .007 5 3 1 4 99.84

.9974 5 ML 0 7 101.12

.9907 1 0 0 8 102.06

.9786 5 4 0 3 103.84

.9668 1 3 2 0 105.65

.9645 5 1 0 8 106.01

•9623 1 o 0 6 106.35

.9229 1 2 1 7 113. 17

.9079 5 3 2 3 1 16.06

.8958 10 4 1 2 1 18.61

.8949 5 2 2 6 1 18.81

.8774 5 4 0 5 122.78

.8753 1 3 1 6 123.28

.8689 5 3 2 4 124.89

.8620 1 1 0 9 126.65

157
Cobalt Molybdenum, Co

2 Mo

3

Structure

o d(A) I hk£, 20(°) 0 Tetragonal, P4 2 /mnm (136), Z = 6, a-phase, iso- \ = 1.540598A

structural with a-CrFe. The structure was determined by Forsyth and d'Alte da Veiga [1963]. 2.083 A 1 2 1 2

C • UO X

A. 11

t A A

Atom positions 11 .OR • =F O O1 4 4 J

aO 1 AC 70

2(a) 2 cobalt (1)

1i • QArt y *hj y d d 0 **A ~7 O O • f O

8(i) 8 cobalt (2) 1 • 860 9 3 1 2 48 «94

8(i) 1 cobalt (3) and 7 molybdenum (2) 8(i) 1 cobalt(4) and 7 molybdenum (4) 1 .7 PA i a X

*^ 1 A fl

4(g) 4 molybdenum (1) 1 - <^ft o il **A d d C Q OO O C *

1 A C A X • ft) O

A A d OO • OO

Lattice constants 1 ACQ 11 O d u 0 0 • f d

_ . . . O a = 9.2292(4)A 1*448 3 5 1 2+ 64*28

c = 4.8271(6)

(published values: a = 9.2287(4), c = 4.8269(6) 2 O

A 0 64 «60

[ibid.]) 1 • 40 9 2 o 1

-70 66 • 28

1 • 3971 9 5 2 2 + 66 • 92

c/a = 0.5230 1*38 1

1

2 5 4 1 67« 80

i tot*; 1 o O 0 d r 1 • 1

0

Volume 0 411.16 A

3 1 •JOo4 1 6 4 1 3-4" 72 • 26

1 OQ "7 1 ao o a 0d 70 a a r £l • O O

Density 1 • d -J O i A -aO

-a-3 aO 7» "aO • aU aO

(calculated) 9.831 g/cm 3 1 • 28 44 5 6 1 2 73« 70

X • CO f f

"7 O£- 7A. f * QA • 0*r Thermal parameters

Isotropic: overall B = 2.0 1 • 2599 4 5 5 75 «38

1 . *f O r d o 0d

0c. 7ft to r O • X O

Scattering factors 1 .2374 2 5 4 2+ 77« 0

0

Co 2+

, Mo+ [Forsyth and Wells, 1959], corrected 11 • £cCl -ao

-7

r 0£— 1 7 7 - AA. for the real part of the anomalous dispersion 1 • 20 o f O U 0

A** -7 q -a a

r *a • 0*r [Dauben and Templeton, 1955]

.

1 • 12 24 1 7 2 2 86 • 68

Scale factors (integrated intensities) 1 • 1 1 93 O O d.

rtU 0

O A0 O fl • y 0

— o Y = 0.231 x 10 3

-aO

OO d 1 I/I . (calculated) = 2.97 1 1 mc r f ao

A 9 0 • 1 8

corundum i aa no 1 O d. a on. an

References

Dauben, C. H. and Templeton, D. H. (1955) . Acta 1 .06 23 7 4 1 4 92 .96

Liystaiiogr. o, ofti. 1 •0553 4 3 3 4 93.76

Forsyth, J. B. and d'Alte da Veiga, L. M. (1962). 1.0408 4 8 0 2 95.48

Acta Crystallogr. 15, 543. 1 • 03 43 7 7 4 2 96« 28

Forsyth, J. B. and Wells, M. (1959). Acta Crys- 1.0136 1 5 5 3 98.92

tallogr. 12, 412.

•99 59

• 9247

1 7 2 3

2+

101 .34

3 7 6 1 1 2« 82

Calculated Pattern (Peak heights) • 9 188

• 906 5

2 8

8

2 3+

1 +

1 13» 94

o 1 6 116* 36

U \t\) ± nKx, ZU \ J 0 • 90 23 3 9 3 2+ 1 1 7 • 24

} — T R/l n RQQ7V

Q A 1 1 • y u i i d O

aO 117 lift Afl HO

4.275 5 10 1 20.76 • 696 4 1 9 5 0 118. 48

4.126 3 2 10 21.52 • 8864 4 4 1 5+ 12 0 • 68

3.880 2 111 22.90 • 8824 1 3 3 5 12 1 • CO

3.262 2 2 2 0 27.32 • 8740 6 7 2 4+ 1 23« 60

2. 136 1 2 11 28.44

• OO d\J ii O 0 X t- 0 • 0 0

2.917 6 3 10 30.62 • 8583 1 1 0 1 2 1 2 f • OO

2.593 5 3 0 1 34.56 • 8532 2 9 6 0 1 29 . 06

2.559 4 3 2 0 35.04 • 84 02 1 9 6 1 1 O 2 . 7C

2.497 18 3 11 35.94 • 83 56 2 1 1 1 O 134. 40

2.414 18 0 0 2 37.22

Q o c c il

11 au c A 1 77 _fl/S 1 O r • O O

£.c • ~ir\ o U cO O a*t nKJ n\J O^y © 'J tz. • 8233 1 1 1 1 1 138.64

2.262 9 112+ 39.82 • 8206 3 8 2 4 139.66

2.238 95 4 10 40.26 • 8137 1 10 5 1 142.42

2.17e 46 330 41.48 • 8079 1 6 6 4 144.90

2.139 47 2 0 2 42.22

158
Cobalt Molybdenum,

Calculated Pattern (Integrated)

o a (a) I hk£ 20(°) 0 A = 1.540598A

4. 27 7 4 1 0 1 20.75

4 . 127 3 2 1 0 21.51

3.881 2 1 1 1 22.90

3 .263 2

O 2 0 27.31

3. 137 1 oc. 1 1 28.43

2 .9 19 6 3 1 0 30 .61

2.594 5 3 0 1 34.55

2. 560 4 O 2 0 35.03

2 .49 8 18 3

1 1 35.93

2.414 1 8 u 0 2 37.22

2.307 2 4 0 0 39.01

2.264 5 1 1 2 39.79

2 • 26 1 2 o 2 1 39.83

2.238 92 A 1 0 40.26

2.175 44 o 3 0 41.48

2 • 139 45 2 0 2 42.22

2 . 083 79 2 1 2 43.40

2.03 1 100 A*# 1 1 44. 58

1.983 44 o 3 1 45.71

1 .940 9 o£. 2 2 46.78

1 • 86 0 9 3 1 2 48.93

1 .724 1 4 3 1 53.08

1 • 569 1 A* 2 2 58. 83

1.466 4 A 3 2 63. 39

1.459 1 o 2 0 63.72

1 .448 3 5 1 2 64. 28

1 . 441 1 5 4 0 64.61

1 • 409 2 o 1 3 66.28

1 . 3974 8 2 2 66.91

1.3968 3 D 2 1 6 6.93

1 .38 1 1 2 5 4 1 67 .80

1 .3236 17 5 3 2 71.18

1. 3065 1 5 A 1 3 72.26

1 .3052 5

CO 5 0 72.34

1.2972 7 0 2 72.86

1 . 2936 7 3 3 3 73.09

1.28 45 5 6 1 2 73.69

1 .2677 1 4 f 2 0 74. 84

1. 2600 4

er 5 1 75.38

1.2488 3 O 2 2 76. 17

1.2375 2 5 4 2 76.99

1 .2261 4 7 2 1 77.84

1.20 68 7 0 0 4 79.33

1. 1223 1

—Jf 2 2 86.68

1.11 92 5 8 2 0 86.98

1.0903 4 ao 2 1 89.90

1.0877 2 6 6 0 90. 18

1 .0809 1 6 2 3 90. 90

1. 0622 8 4 1 4 92.97

1.061

1

2 6 6 1 93. 10

Co

2Mo

3

- (continued)

o

rl (A \ TX OR / o \

i — i cr/inc:QQ7v A — X. OfiUoytsA

# 1 . 0553 4 3 3 4 93 • 77

1 .0409 4 8 0 2 95 • 47

1 .0343 8 7 4 2 96. 28

1.01 36 2 5 5 3 9 8 »92

.99 58 2 7 2 3 101 ,35

• 9389 1 9 1 2 110. 25

• 9247 2 9 2 2 112* 83

•9247 2 7 6 2 112* 83

• 9 1 88 2 8 2 3 1 1 3» 94

.9065 1 8 6 1 1 16. 37

.90 23 3 9 3 2 1 17.23

.9022 1 1 0 1 1 117. 26

• 90 1

1

2 6 6 3 117. 48

.8964 1 9 5 0 118. 48

• e865 4 4 1 5 120.67

• 886 1 3 5 5 4 120. 76

• 8824 2 3 3 5 121 .60

. 8741 9 7 2 4 123. 59

•87 36 3 9 4 2 12 3. 72

. 8620 2 8 6 2 126.65

• 8583 1 1 0 1 2 1 27 .65

•8532 3 9 6 0 129.06

• 8402 1 9 6 1 132.92

.8356 3 1

1

1 0 134 .41

• 8255 3 10 5 0 137. 86

• 8233 2 1

1

1 1 138 .65

.8206 6 8 2 4 1 39 . 67

.8 1 37 3 1

0

5 1 142. 42

• 8095 1 1

1

3 0 14 4.21

.8079 3 6 6 4 144. 89

• 8052 1 6 2 5 1 46 .15

• 8045 1 9 6 2 146. 49

.80 06 8 6 3 148. 39

.7983 11 3 1 149.56

• f 3 ( u J 1 0 3 1 49 . 94

.79 26 2 2 0 6 152.78

.7897 5 2 1 6 154.58

.7896 2 1

1

1 2 154.62

.7888 1 10 2 3 155.14

159
Cobalt Molybdenum, Co„Nto

7 6

Structure

Hexagonal, R3m (166), Z = 3, y-phase, isostructural with FeyWg . The structure was determined

by Forsyth and d'Alte da Veiga [1962].

Atom positions

3(a) 3 cobalt (1)

18(h) 18 cobalt (2)

6(c) 6 molybdenum (1) 6(c) 6 molybdenum ( 2) 6(c) 6 molybdenum (3)

Lattice constants

a = 4.762(1) A

c = 25.617(5)

(published values: a = 4.762(1)A, c = 25.615(5)

[ibid.]

)

c/a = 5.3795

Volume „ 503.1 A

3

Density

(calculated) 9.785 g/cm3

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 2+

, Mo+ [Forsyth and Wells, 1959] , corrected

for the real part of the dispersion effects

[Dauben and Templeton, 1955]

.

Scale factors (integrated intensities)

Y = 0.223 x 10" 3 I/I (calculated) = 3.15 corundum

References

Dauben, C. H. and Templeton, D. H. (1955) . Acta

Crystallogr. 8_, 841.

Forsyth, J. B. and d'Alte da Veiga, L. M. (1962). Acta Crystallogr. 15, 543.

Forsyth, J. B. and Wells, M. (1959). Acta Crystallogr. 12, 412.

Calculated Pattern (Peak heights)

d(A) I hkit 20(°) „ X = 1.540598A

6.532 4 0 0 3 10.36

4.267 1 0 0 6 20.80

4.070 4 1 0 1 21 . 82

3.466 4 1 0 4 25.68

2.529 5 0 1 8 35.46

2.361 96 1 1 0 37.76

2.293 5 1 1 3 39.26

2.176 72 1 0 10 4 1.46

2. 135 1 8 0 0 12 42.30

2.080 100 1 1 6 43. 48

2.055 42 0 2 1 44. 02

2.027 60 0 1 1 1 44.66

1 .9626 2 1 0 2 4 46.22

1.9126 32 2 0 5 47.50

1.6261 12 1 1 9 49 .90

d(A) I hkS, 20 (°) 0 X = 1.540598A

1.7965 13 0 2 7 50.78

1.7782 4 1 0 13 51.34

1.7336 5 2 0 8 52.76

1 tOUOi -aO u O f • J 1.5439 l 2 0 1

1

59.86

1.4926 l 1 0 16 62.14

1.40 15 l 1 2 8 66.68

1. 3676 2 1 1 15 67.44

o 0

A0 DO* It) 1.3317 20 2 1 10 70.68

1.3086 15 0 3 6+ 72. 12

1 .2953 18 1 2 1 1 72.98

1.2814 1 1 0 19 73.90

f 0 Z 1 o f o. Oo

1.2379 2 3 0 9+ 76.96

1.2216 1 2 1 1 18 + 78. 18

1.2198 9 0 0 21 78.32

1.2167 1 0 2 0 17 78.56

1 • IV u o <z u

o u o U • O** 1.1168 1 2 1 16 87.22

1.0880 3 2 0 20 90.14

1 .0856 6 1 1 21 90.40

1.0752 1 0 1 23 91.52

1 • 0 r 08 1 oa a 1 o+ Q O A A

1 .0674 1 0 0 24 92.38

1.0445 9 i 3 10 95.04

1.0398 5 2 2 12 95.60

1 .0301 2 4 0 1 96.80

1. 0266 8 3 1 1 1 97.24

1.0197 1 2 1 19 98. 12

1 • G 1 f9 <

A«* A v a • jo

1 . O 1 39 1 A o O Q C Q

1 . Q 1 Oo c. 0

jk*+ cr yy«oo

.9923 1 4 0 7 101 .84

.9895 5 1 2 20 102.24

.9888 6 0 3 1 8+ 102.34

.9739 1 1 1 24 104.54

.9564 1 4 0 10 107.30

.91 24 3 0 3 21 + 115.18

.9063 1 1 2 23 116.42

.8999 7 4 1 0 1 17.74

.6875 6 3 2 1 0 120.44

.8806 9 4 1 6+ 122.04

.8765 6 c.

-ao 1 1 191 A A .e723 1 1 3 19 124.04

.8669 2 4 0 16 125. 40

.6636 1 0 1 29 126. 20

.6561 1 1 4 9+ 127.72

.8531 3 3 1 20 129. 10

.8520 8 2 2 21 129. 40

.6510 4 0 4 17 129.70

.8363 2 0 2 28 134. 18

.83 29 1 1 2 26 135.30

.6120 4 2 0 29 143. 12

.8101 3 1 0 31 143.92

160
Cobalt Molybdenum, Co

7Mo&

- (continued)

d(A) I hkZ 20(°) „ X = 1.540598A

• CUJ 1 pc o *A 147. 12

• 8012 1 2 3 17 148.08

•7980 1 3 1 23 149.74

• r ^ C A \ I 4 15+ 150.76

.7947 3 2 2 24 151 .52

.7937 3 3 3 0 152. 12

.7851 3 0 5 10 157.70

Calculated Pattern (Integrated)

o d (A) I hkJl 20(°) 0 X = 1.540598A

8. 539 3 nVI o 3 1 0.35

4.270 1 u o 20 . 79

4.072 4 \ 0 1 21.81

3.467 4 I 0 4 25.67

2. 529 5 0 1 8 35 * 46

2 .38 1 95 1 0 37.75

2. 29 4 4 1 3 39. 25

2. 176 72 1X 0 1 0 41 .46

2. 135 17 o 0 12 42.30

2 .079 10 0 1 1 6 4 3. 48

2.055 39 ou 2 44.02

2 . 036 Q CL o 2 44. 47

2.028 58 r\\J 1 1 1 44.65

1.9628 21 2 4 46.21

1.91 29 3 2 2 o 5 47 • 49

1 .8 263 1 2 1 g 49 . 89

1 .7965 1 3 nu 2 50 . 78

1.7780 4 1 0 13 51 .35

1.7337 5 0 8 52.76

3 0 p 1X o\J J ' • J 1

1 l%f CO X u X X 37 . OU

1 - AO 1X

t1 X o

1 »4U 1

O

11 1 oc. o 00(00

1.3877 2 1 1 15 67.43

1 .37 47 13 3 0 0 68. 16

1.3316 23 2 1 10 70.69

1.30e5 8 3 0 6 72. 13

1 .3085 8 0 3 6 72. 13

1.2954 20 1 2 1 1 72.98

1 .2815 1 1 0 19 73.90

1.2646 8 0 2 16 75.05

1 .2379 1 3 0 9 76.97

1.2379 1 0 3 9 76.97

1.2222 3 0 1 20 78.06

1.2225 2 2 1 13 78.12

1.2216 1 1 1 1 18 78.19

1.2199 4 0 0 21 78.32

1.2166 8 2 0 17 78.56

1. 1905 24 2 2 0 80.64

1 . 1 169 1 2 1 16 87.21

d(A) I

X

20(°) 0 = 1.540598A

1 • C8 80 4 2 0 20 90. 14

1.0857 5 1 1 21 90.39

1.0753 1 0 1 23 91.51

1 • 0674 1 0 0 24 92.39

1 • 0444 1 0 1 3 1 0 95.04

1.0397 6 2 2 12 95.61

1.0302 3 4 0 1 96.79

1.0267 9 3 1 1 1 97 .23

1.0 197 1 2 1 19 98.12

1. CI 79 2 4 0 4 98.36

1.0139 1 0 2 22 98.88

1.0107 2 0 4 5 99.30

.9924 1 4 0 7 101.83

.9696 4 1 2 20 102.23

• 9892 1 1 3 13 102.28

.9887 3 0 3 1 8 102.35

.9687 3 3 0 1 8 102.35

.9740 1 1 1 24 104.53

•9564 1 4 0 10 107.29

• 91 24 2 0 3 21 115.18

.9 1 24 2 3 0 2 1 1 1 5. 1 8

.9062 2 1 2 23 116.43

.8999 9 4 1 0 1 17.73

.8875 9 3 2 1 0 120.44

.8814 3 1 1 27 121 .85

.8806 6 1 4 6 122.03

.8806 6 4 1 6 122.03

.8765 8 2 3 1 1 123.00

• e722 1 1 3 19 124.05

.8668 3 4 0 16 125.41

.8638 2 0 1 29 126.20

.8561 1 4 1 9 127.72

.8581 1 1 4 9 127.72

.8531 4 3 1 20 129.08

.8520 1 2 2 2 2 1 129.41

.8509 3 0 4 17 129.72

.8363 4 0 2 28 134. 18

.8328 1 1 2 26 135.31

.8145 1 3 2 16 142.06

.8120 8 2 0 29 143.13

.8102 4 1 0 3 1 143.87

.803 1 4 0 4 20 147. 12

.8013 1 2 3 17 148.04

.7980 3 3 1 23 149.74

• 7962 1 1 4 15 150.71

7962 1 4 1 1 5 1 50 .71

.79 47 7 2 2 24 151 .52

.7937 8 3 3 0 152. 12

.7890 1 2 1 28 154.99

.7851 9 0 5 10 157.71

161
Cobalt Molybdenum Silicide, Co

3Mo2 Si

Structure

Hexagonal, P63/mmc (194) , Z = 2, a ternary Laves

phase, isostructural with MgZn2, from powder

data [Bardos et al. , 1961].

Atom positions

6(h) 6 cobalt

4(f) 4 molybdenum

2(a) 2 silicon

The positions assigned were those given for

Co 3 Nb2 Si [Kuz'ma et al. , 1964]

Lattice constants

a = 4.70 A

c = 7.67 [Bardos et al., (1961), table III]

c/a = 1.6319

Volume 0 146.7 A

3

Density

(calculated) 8.98 g/cm3

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co0

, Mo°, Si 0 [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 0.304 x 10-3

References

Bardos, D. I., Gupta, K. P. and Beck, P. A. (1961). Trans. AIME 221 , 1087.

Cromer, D. T. and Mann, J. B. (1968) . Acta

Crystallogr. A24 , 321.

Kuz'ma, Yu. B., Gladyshevs 'kii, E. I. and Byk,

D. S. (1964). J. Struct. Chem. USSR 5, 518.

Calculated Pattern (Peak heights)

0 TJ.

iA

4.07 10 1 0 0 21 .82

3.83 i o 0 2 23.18

3.59 l 1 0 1 24.76

2.79 25 1 0 2 32.04

2.35 40 1 1 0 38.28

2.17 100 1 0 3 41 .68

2.04 25 2 0 0 44.48

2.00 90 1 1 2 45.22

1 .97 80 2 0 1 46. 12

1.92 10 0 0 4 47.38

1.80 5 2 0 2 50.74

1 .73 5 1 0 4 52.72

1 .54 1 2 1 0 60. 10

1.44 5 1 0 5 64.92

1 .43 5 2 1 2 65.30

1.40 1 2 0 4 67.00

1 .36 5 3 0 0 69. 18

1 .32 30 2 1 3 71.52

1.28 15 3 0 2+ 74.06

1 .23 20 2 0 5 77.92

1.20 1 2 1 4 79.88

1.18 15 2 2 0 81.92

1.09 5 2 1 5 90.32

1 .08 5 2 0 6+ 90.72

1.06 1 1 0 7 93.44

1.03 10 3 1 3 96.48

1 .02 1 4 0 0 98.40

1 .01 5 4 0 1 99.56

1.00 5 2 2 4 100.50

.983 1 2 1 6 103. 16

.933 1 1 0 8 1 1 1 . 26

.909 5 3 1 5 1 15.82

.907 1 3 2 2 1 16.24

.892 1 2 1 7 1 19.34

.888 5 1 1 8«- 120.38

.877 10 3 2 3 122.86

.865 15 1 2+ 125.82

.848 10 4 0 5 130 .56

.834 1 1 0 9 134.88

.614 5 2 1 8 142.42

.798 1 3 2 5 149.92

162
Cobalt Molybdenum Silicide, Co

3 Mo

2

Si - (continued)

Calculated Pattern (Integrated)

o d(A] I hki. 20 (°> „

/V — _L _> *± w _J un

4 .U f 1 0 1 0 0 21. 82

3.84 1 0 o 2 23. 17

3.60 1 1 o 1 24*74

2.79 25 1 0 2 32.04

2.35 40 1 1 0 38.27

c. • 1 f 1UU 11 0 3 41 .68

2.04 25 2 0 0 44.48

2.00 90 1 1 2 45.22

1.97 85 2 0 1 46. 11

1.92 10 0 0 4 47.37

11 «ouS A o 2 50 .74

1 .73 5 1 o 4 52.73

1.54 1 2 1 0 60 • 09

. 1.44 5 1 0 5 64.91

1 .43 5 2 1 2 65.30

1k o 4 67. 00

1 .36 5 3 0 0 69. 19

1 .32 30 2 1 3 71.52

1.28 15 3 0 2 74.06

1 .28 5 0 0 6 74 . 1

1

o 0 5 77.93

1.22 l l 0 6 78 .34

1 .20 l 2 1 4 79.87

1.18 20 2 2 0 81.93

1.09 5 2 1 5 90.33

1 Oft 1

-aJ I 2 90 .68

1.08 5 2 o 6 90.73

1.06 1 1 0 7 93.44

1 .03 15 3 1 3 96.47

1.02 1 4 0 0 98.40

1 till «A o 1 99.57

1 .00 5 2 2 4 100. 50

.983 1 2 1 6 103« 16

.973 1 3 1 4 104.71

.965 1 2 0 7 105.96

• VJ O

gz3 1 o a 111. 26

.909 5 3 I 5 115. 82

.907 1 3 2 2 116.21

.892 5 2 1 7 1 1 9 . 33

.888 5 4 1 0 120.28

ooo • ooo 1 1 8 120. 39

.877 lO 3 2 3 122.85

.865 IS 4 I 2 125. 80

• 865 10 2 2 6 125.86

.648 15 4 0 5 130.57

.646 1 3 1 6 131 . 10

• 840 1 3 2 4 133. 13

• 834 1 1 0 9 134.88

.814 10 2 1 8 142.41

.798 5 3 2 5 149.91

163
Cobalt Niobium Silicide, Co

3 Nb4

Si

Structure

Tetragonal, I4/mmm (139) , Z = 4, isostructural

with NiTiSi2- The structure was determined by

Yarmolyuk and Kripyakevich [1969]

.

Atom positions

16 (k)

8(j)

8(h)

8(i)

8(h)

4(e)

4(c)

12 cobalt and

8 niobium (1) 8 niobium (2) 8 silicon(l)

8 silicon (2) 4 silicon (3) 4 silicon (4)

4 silicon (5)

Lattice constants

a = 12.56 A

c = 4.984

c/a = 0.3968

Volume 0 786.2 A

3

Density

(calculated) 6.294 g/cm 3

Thermal parameters

Isotropic: overall B = 3.4

Scattering factors

Co 0

, Nb°, Si 0 [Cromer and Mann, 1968]

Scale factors (integrated intensities)

Y = 0.191 x 10 3 I/I . (calculated) = 1.99 corundum

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24 , 321.

Yarmolyuk, Ya. P. and Kripyakevich, P.I. (1969).

Sov. Phys. Crystallogr. 13, 862.

Calculated Pattern (Peak heights)

d(A) I 20(°) „ X = 1.540598A

8.874 45 1 1 0 9.96

6.276 10 2 0 0 14.10

4 .440 10 2 2 0 19.98

3.969 5 3 1 0 22.38

3.204 5 3 0 1 27.82

3.140 10 4 0 0 28.40

2.959 15 3 3 0 30. 18

2.855 30 3 2 1 31 .30

2 .808 5 4 2 0 31 . 84

2.599 35 4 1 1 34.48

2.49 1 10 0 0 2 36. 02

2.464 1 5 1 0 36.44

2.399 15 1 1 2 37.46

2.243 100 4 3 1 + 40.18

2.220 40 4 4 0 40.60

d(A) I

A

20 (°) „ = 1.540598A

2.173 10 2 2 2 41 .52

2.111 65 3 1 2 42.80

2.093 35 6 0 0 43.18

1 .986 1 6 2 0 45.64

1 .952 5 4 0 2 46. 48

1 .907 5 3 3 2+ 47.66

1 .864 5 4 2 2 48. 82

1 .776 5 5 5 0 51 . 40

1 .688 5 7 0 1 54.30

1 .658 1 4 4 2 55.38

1 .630 1 7 2 1 + 56. 40

1 .570 5 8 0 0 58.76

1 .530 5 6 5 1 60.44

1.524 1 8 2 0 60.74

1 .500 1 3 2 3 61 .82

1 .487 5 8 1 1 + 62.40

1 .480 5 6 6 0 62.72

1 .459 5 4 1 3 6 3.76

1 .446 5 7 1 2+ 64. 36

1 .428 1 6 4 2 65. 30

1 .40 4 5 8 4 0 66.54

1 .386 10 4 3 3+ 67. 54

1 .375 15 7 3 2 68. 12

1 .324 5 9 3 0 71.16

1 .300 1 8 2 2 72.70

1 .260 1 7 5 2 75.40

1 .246 5 0 0 4 76.38

1 .223 1 8 4 2 78. 04

1.219 1 7 0 3 78.38

1 .212 1 1 0 1 1 + 78. 92

1 .169 1 1 0 3 1 + 82.40

1 .166 5 1 0 4 0 82.68

1 .155 1 6 5 3 83.62

1 . 1 50 5 8 7 1 84. 14

1 .136 1 8 1 3+ 85.36

1 1 T 1 1 f

~7

1 C

OCT OO O 3 . O O

1 .1 22 1 10 0 2 86.76

1.113 1 1 1 0 1 87.60

1 .096 1 1 0 5 1 89.32

164
Cobalt Niobium Silicide, Co

3 Nb4

Si

7 (continued)

Calculated Pattern (Integrated)

d(A) hkl 20 (°) 0 X = 1.540598A

8.881

6 .280

4.441

3.972

3.206

3.140

2.960

2.855

2.809

2.599

2.492

2.463

2 .399

2.243

2.243

2.220

2.173

2.111

2.093

1 .986

1 .952

1 .908

1 .906

1 .864

1.825

1 .776

1 .742

1 .688

1 .658

1 .630

1 .60 3

1 .570

1 .530

1.523

1 .500

1 .487

1 .487

1 .480

1 .459

1 .446

1 .446

1 .428

1 .404

1 .386

1 .386

1 .375

1 .324

1 .31 4

1 .300

1 .260

55

15

10

5

10

15

20

45

5

45

15

1 20

60

90

50

15

100

50

1

10

5

10

5

1

5

1 10

1

1

15

1 0

15

5

15

5

5

15

5

10

5

25

5

1

1

1

12

2

3

3

4

3

3

4

4

0

5

15

4

4

2

3

6

6

4

6

3

4

5

5

6

7

4

7

6

8

6

8

3

8

7

6

4

7

5

6

8

4

5

7

9

7

8

7

10

2

10

0

3

2

2

1

0

1

10

3

4

2

10

2

0

13

2

4

5

4

0

4

2

0

0

5

2

2

14

6

1

1

5

4

4

3

0

3

3

6

2

5

0

0

0

0

1

0

0

10

1

2

0

2

1

1

0

2

2

0

0

2

12

2

1

0

0

12

1

2

0

10

3

1

10

3

2

2

2

0

3

3

2

0

12

2

9.95

14. 09

19.98

22.37

27.81

28.40

30. 16

31.30

31 .84

34.48

36.01

36.45

37.45

40. 17

40. 17

40.60

41.52

42.80

43.18

45.65

46.49

47.63

47.66

48. 82

49.92

51 .40

52.50

54.29

55.38

56.39

57.45

58.76

60 .44

60.76

61 .82

62.40

62.40

62.72

63.76

64.36

64.36

65.31

66.53

67.54

67.54

68. 12

71 . 16

71 .77

72.70

75.39

o a (a) I 20(°) 0 A = 1.540598A

1 .246 5 0 0 4 76 • 37

1 .223 5 8 4 2 78 . 05

1 .219 1 7 0 3 78. 38

1 .212 5 1 0 1 1 78.90

1 .212 1 9 1 2 78.93

1 .169 1 1 0 3 1 82. 40

1 .166 5 1 0 4 0 82 . 68

1 .1 55 5 6 5 3 83 . 62

1 .150 5 8 7 1 84. 14

I s I 3 85.35

1.131 1 7 7 2 85.89

1 .122 5 1 0 0 2 86.75

1.113 1 1 1 0 1 87.59

1 .096 1 1 0 5 1 89.32

165
Cobalt Niobium Tin, Co

2NbSn

Structure

Cubic, Fm3m (225), Z - 4, a Heusler alloy, isoCalculated Pattern (Peak heights)

o structural with AlCu2 Mn, from powder data (x-ray a (a) I hkX, 20(°) o and neutron) [Ziebeck and Webster, 1974]. A = 1.540598A

Atom positions

8(c) 8 cobalt

4(b) 4 niobium 3.551 1 l 1 1 25.06

4(a) 4 tin 3 . 077 1 5 2 0 0 29. 00

2.175 10 0 2 2 0 4 1 .48

Lattice constant 1 .855 1 3 1 1 49. 06

o a = 6.153 A [ibid.

]

1 .776 2 2 2 51.40

Volume 0 1.538 1 5 4 0 0 60.10

2 33.0 A

3 1 . 37 57 5 4 2 0 68.10

1 . 2559 2 0

A*( 2 2 75 . 66

Density 1 • 0 877 5 4 4 0 90.18

(calculated) 9.394 g/cm3 1 .0255 1 4 2+ 97 . 38

(measured) 9.80 [Ziebeck and Webster, 1974]

• . 9729 1 0 6 2 0 104.70

Thermal parameters .9276 1 g, 2 2 1 1 2.28

Isotropic: overall B — 1.0 .8881 1 4 4 4 120.30

. 8533 1 6 4 0 129.04

Scattering factors .8222 1 0 6 4 2 1 39.06

Co 0

, Nb°, Sn° [Cromer and Mann, 1968], corrected

for dispersion [Cromer and Liberman, 1970]

.

Scale factor (integrated intensities)

Y 1.008 x 10

References

Cromer, D. T. and Mann, J. B. (1968) . Acta Crystallogr. A24 , 321.

Cromer, D. T. and Liberman, D. (1970) . J. Chem.

Phys. 5_3, 1891.

Ziebeck, K. R. A. and Webster, P. J. (1974) . J. Phys. Chem. Solids _35, !•

Calculated Pattern (Integrated)

d(A) 20(°) 0 1.540598A

3.552 1 1 1 1 25.05

3.07 6 1 5 2 0 0 29. 00

2. 175 100 2 2 0 41 .48

1 .855 1 3 1 1 49. 07

1 .776 5 2 2 2 51 . 40

1 . 538

1 . 37 59

1 .2560

1 .0877

1. 0255

1 5

5

25

5

1

4

4

4

4

4

00

2

0

2

60.10

68.09

75.66

90.18

97. 38

.97 29 1 0 6 2 0 1 04.70

.9276 1 6 2 2 1 12.28

.8881 5 4 4 4 1 20 .30

.8533 1 6 4 0 1 29. 05

.8222 25 6 4 2 1 39.06

166
Cobalt Platinum, CoPt (disordered)

Structure

Tetragonal, P4/mmm (123), Z=l, disordered, [van

Laar, 1964]. An ordered phase also exists, with

a very similar tetragonal cell [Newman and Hren,

1967]

.

Atom positions

The probability of a Co-site being occupied by a

- Pt atom is 0.076(8) [van Laar, 1964]

1(a) 0.924 cobalt and 0.076 platinum

1(d) 0.924 platinum and 0.076 cobalt

Lattice constants

a = 2.677 A

c = 3.685

[Newman and Hren, 1967]

c/a = 1. 3765

Volume 0 26.41 A

3

Density

(calculated) 15.97 g/cm 3

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 0

, Pt° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 1.321 x 10 3

References

Cromer, D. T. and Mann, J. B. (1968) . Acta Crystallogr. A24 , 321. van Laar, B. (1964). J. Phys. Paris 25_, 600.

Newman, R. W. and Hren, J. J. (1967) . Surface

Sci. 8, 373.

Calculated Pattern (Peak heights)

d(A) I hkJl 29 (°) 0 A = 1.540598A

3.684 25 0 0 1 24. 1 4

2.676 20 1 0 0 33.46

2. 165 100 1 0 1 4 1 .68

1 .893 30 1 1 0 48. 02

1.843 15 0 0 2 49.42

1 .683 1 0 1 1 1 54. 46

1.518 5 1 0 2 61.00

1 .3386 1 0 2 0 0 70. 26

1.3204 1 5 1 1 2 71 . 38

1.2579 5 2 0 1 75.52

1. 1971 1 2 1 0 80. 1 0

1. 1387 1 5 2 1 1 85. 14

1 . 1 1 64 1 0 1 0 3 87.26

1 .0830 5 2 0 2 90.68

1. 03 04 1 1 1 3 96.76

d(A) I hkS, 20(°) 0 A = 1.540598A

1.0039 5 2 1 2 10 0. 22

.9464 1 2 2 0 108.96

.9212 1 0 0 4 1 1 3. 48

.9167 1 2 2 1 114. 34

.90 50 1 2 0 3 116. 68

• 87 1 1 1 1 0 4 124. 32

.8672 5 3 0 1 125.30

.8573 1 0 2 1 3 127.92

• 8465 5 3 1 0 131 .00

.84 19 5 2 2 2 132.40

.8284 5 1 1 4 1 36. 84

.8250 1 3 1 1 1 38.02

.8031 1 3 0 2 147. 14

Calculated Pattern (Integrated)

d(A) I hkJl 20 (°) 0 A = 1.540598A

3.685 20 0 0 1 24. 13

2.677 20 1 0 0 33.45

2. 166 100 1 0 1 41 .67

1 .893 30 1 1 0 48.03

1 .843 1 5 0 0 2 49. 43

1.684 1 0 1 1 1 54.45

1.518 5 1 0 2 6 1 .00

1 .3385 1 0 2 0 0 70.27

1. 3203 1 5 1 1 2 71 . 38

1 .2581 5 2 0 1 75.51

1 .2283 1 0 0 3 77. 67

1. 1972 5 2 1 0 80.09

1 . 1 386 20 2 1 1 85.15

1 . 1 164 1 0 1 0 3 87.26

1.0829 1 0 2 0 2 90.69

1.0304 1 1 1 3 96.76

1.0039 5 2 1 2 100.23

.9465 5 2 2 0 108.95

.9213 1 0 0 4 1 13.47

.9167 1 2 2 1 1 14.34

.9050 1 2 0 3 1 1 6. 67

.8923 1 3 0 0 1 19.37

.87 1 1 1 1 0 4 124.32

.8673 5 3 0 1 125.29

.8573 1 5 2 1 3 127.92

.8465 5 3 1 0 130.99

.8419 5 2 2 2 132.40

.8284 5 1 1 4 136. 84

.8251 5 3 1 1 138.02

.8031 1 3 0 2 147. 1

3

167
Cobalt Platinum, CoPt (ordered)

Structure

Tetragonal, P4/minm (123) , Z = 1, ordered [van

Laar, 1964] . This is the arrangement described

as face-centered tetragonal by Newkirk et al.

[1951] . There is also a disordered phase with

a very similar tetragonal cell.

Atom positions

1(a) 1 cobalt

1(d) 1 platinum

Lattice constants

a = 2.682 A

c = 3.675

[Newman and Hren, 1967]

c/a = 1.3702

Volume 0 26.44 A

3

Density

(calculated) 15.96 g/cm3

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 0

, Pt° [Cromer and Mann, 1968].

Scale factor (integrated intensities)

Y = 1.321 x 10 3

References

Cromer, D. T. and Mann, J. B. [1968] . Acta

Crystallogr. A24 , 321. van Laar, B. (1964). J. Phys. Paris 25_, 600.

Newkirk, J. B., Smoluchowski, R. , Geisler,

A. H., and Martin, D. L. (1951). J. Appl.

Phys. 22_, 290.

Newman, R. W. and Hren, J. J. (1967) . Surface

Sci. 8, 373.

Calculated Pattern (Peak heights)

d(A) I hkS, 20 (°) 0 A = 1.540598A

3.675 30 0 0 1 24.20

2.682 25 1 0 0 33.38

2.166 100 1 0 1 41 .66

1.896 30 1 1 0 47.94

1.837 15 0 0 2 49.58

1.685 1 0 1 1 1 S4.40

1.516 10 1 0 2 61 .08

1.3410 10 2 0 0 70.12

1.3197 15 1 1 2 71 .42

1.2596 5 2 0 1 75.40

1.2251 1 0 0 3 77.92

1. 1994 5 2 1 0 79.92

1.1402 15 2 1 1 85.00

1. 1 143 1 0 1 0 3 87.46

1.0831 5 2 0 2 90.66

O d(A) I hk£ 29 (°) 0 A = 1.540598A

iifl1 l O OAVO a A * V A- 1*0044 5 2 1 2 100*16

•9482 1 2 2 0 106.66

• 3* A O C. fA\ o fl a

_ AAA A «1 Au

AO Aft • O V **{J X Au A 119.00

.8687 5 3 0 1* 124.94

.8570 10 2 l 3 128.00

oa a t Oa •iin 130. 52

.8427 5 2 2 2 132.16

•8268 5 1 1 4+ 137.40

.8039 1 3 0 2 146.76

Calculated Pattern (Integrated)

o a (a) I hkS, 20(°) „ A = 1.540598A

3.675 30 0 0 1 24.20

2.682 25 1 0 0 33.38

2.166 100 1 0 1 41 .66

1.896 30 1 1 0 47.93

1 .838 1

5

0 o 2 49.57

1 .685 10 I 1 1 54.40

1.516 1 0 1 0 2 61 .08

1.3410 10 2 0 0 70. 12

1.3197 1 5 1 1 2 71.42

1.2598 5 2 0 1 75.39

1.2250 1 0 0 3 77.93

1.1994 5 c. 1 0 79.92

1. 1402 20 2 1 1 85.00

1.1143 10 1 0 3 87.47

1. 0832 10 2 0 2 90.65

1.0290 1 1 1 3 96.94

1.0044 5 2 1 2 100.16

.9482 5 2 2 0 108.65

.9188 1 0 0 4 1 13.95

.91 82 1 2 2 1 114.06

.9044 1 2 0 3 1 16.79

.8940 1 3 0 0 119.00

.8692 1 1 0 4 124.81

.8687 5 3 0 1 124.94

.8570 15 2 1 3 128.00

.8481 5 3 1 0 130.53

.84 26 5 2 2 2 132. 17

.8268 10 1 1 4 137. 38

.8264 5 3 1 1 137.53

.8039 5 3 0 2 146.75

168
Cobalt Platinum, CoPt

3 (disordered)

Structure

Cubic, Fm3m (225) , Z=l, disordered, from powder

data. It occurs when the material is heated

above 800 °C, then quenched. There is also an ordered phase with a similar size and structure

[Geisler and Martin, 1952]

.

Atom positions

4(a) 1 cobalt

4(a) 3 platinum

Lattice constant 0 a = 3.8532(3) A

(published value, 3.8530(3) [Berg and Cohen,

1972] )

.

Volume 0 57.209 A

3

Density

(calculated) 18.694 g/cm3

Thermal parameters

Isotropic: cobalt B = -0.1; platinum B = 0.337

[Berg and Cohen, 1972].

Scattering factors

Co 0

, Pt° [Cromer and Mann, 1968] corrected for

dispersion [Cromer and Liberman, 1970]

.

Scale factor (integrated intensities)

Y = 1.632 x 10 3

References

Berg, H. and Cohen, J. B. (1972). Metall. Trans.

3_, 1797.

Cromer, D. T. and Liberman, D. (1970) . J. Chem.

Phys. 53, 1891.

Cromer, D. T. and Mann, J. B. (1968) . Acta Crystallogr. A24 , 321.

Geisler, A. H. and Martin, D. L. (1952) . J. Appl. Phys. 23_, 375.

Calculated Pattern (Peak heights)

d(A) I hk«. 29(°) „ X = 1.540598A

2.224 100 1 1 1 4 0.52

1 .926 45 2 0 0 47. 14

1.3624 25 2 2 0 68.86

1 . 16 18 30 3 1 1 83.06

1. 1 1 23 1 0 2 2 2 87.66

.9633 5 4 0 0 106.20

.8840 1 5 3 3 1 121.24

.8616 1 5 4 2 0 1 26 .76

.7865 20 4 2 2 1 56. 68

Calculated Pattern (Integrated)

d(A) I hkJi 20 D „ X = 1.540598A

2.225 1 00 1 1 1 40 .52

1 .927 50 2 0 0 47. 13

1.36 23 30 2 2 0 68.87

1.1618 35 3 1 1 83.06

1.1123 10 2 2 2 87.66

.9633 5 4 0 0 106.19

.8840 25 3 3 1 121 .24

.8616 25 4 2 0 126.77

. 7865 55 4 2 2 156.68

169
Cobalt Platinum, CoPt

3 (ordered)

Structure Calculated Pattern (Peak heights)

Cubic, Pm3m (221) , Z = 1, isostructural with

AUCU3 , from powder data. There is also a dis- d(A) I hk£ 20(°) „ ordered phase with very similar size and \ = 1.540598A

structure, found when the sample is heated to

800 °C, then quenched [Geisler and Martin, 3.854 1 5 1 0 0 23.06

1952]

.

2.725 10 1 1 0 32.84

2.22 4 100 1 1 1 40.52

Atom positions 1 .927 45 2 0 0 47. 12

1(a) 1 cobalt 1.723 5 2 1 0 53. 10

3(c) 3 platinum

1.574 5 2 1 1 58.62

1 . 36 27 25 2 2 0 68.84

a = 3.8541(4) A 1.2847 1 2 2 1 + 73.68

(published value, a = 3.8539(4) [Berg and Cohen, 1.2188 1 3 1 0 78.40

1972] )

.

1. 1620 30 3 1 1 83. 04

Volume „ 1 . 1 1 25 10 2 2 2 87.64

57.249 A

3 1.0689 1

-a-j 2 0 92.22

1.0301 1 3 2 1 96.80

Density .9635 5 4 0 0 106. 16

(calculated) 18.686 g/cm3 .9348 1 3 2 24- 1 10.98

Thermal parameters .9084 1 4 1 1 + 115.98

Isotropic: cobalt B = -0.1; platinum B = 0.337 • 8842 1 5 3 3 1 121 .20

[Berg and Cohen, 1972]

.

.8618 1 5 4 2 0 126.72

.841

1

1 4 2 1 132.66

Scattering factors .8217 1 3 3 2 139.26

Co 0

, Pt° [Cromer and Mann, 1968], corrected for

dispersion [Cromer and Liberman, 1970]

.

.7867 20 4 2 2 156.54

Scale factor (integrated intensities)

Y = 1.633 x 10 3 Calculated Pattern (Integrated)

References d(A) I hkH 29 (°) „ Berg, H. and Cohen, J. B. (1972). Metall. Trans. X = 1.540598A

3, 1797.

Cromer, D. T. and Liberman, D. (1970) . J. Chem.

Phys. 53, 1891. 3.854 1 5 1 0 0 23. 06

Prompr n T anrl Mann .T R MQfifl) Ar1~?i frv^- 2.725 1 0 1 1 0 32.84

stallogr. A24, 321. 2.225 100 1 1 1 40.51

Geisler, A. H. and Martin, D. L. (1952) . J. 1.927 50 2 0 0 47. 12

Appl. Phys. 23_, 375. 1.724 5 2 1 0 53.09

1.573 5 2 1 1 58.62

1.3626 30 Oc. 2 0 68.85

1.2847 1 2 2 1 73.68

1.2188 1 3 1 0 78.40

1. 1621 35 3 1 1 83.04

1 . 1 1 26 10 2 2 2 87.63

1.0689 1 Jia 2 0 92.21

1.0301 5 3 2 1 96.80

.9635 5 4 0 0 106. 16

.9348 1 4 1 0 110.99

.9348 1 3 2 2 110.99

.9084 1 1 1 115.98

.8842 25 3 3 1 121.19

.8618 25 4 2 0 126.72

.8410 5 4 2 1 132.67

.8217 1 3 3 2 139.26

.7867 55 4 2 2 156.55

170
Cobalt Plutonium, CoPu

3

Structure

Orthorhombic, Cmcm (63), Z = 4, isostructural

Calculated Pattern (Peak heights)

o with BRe 3 and Al 2 CuMg. The structure was refined d(A) I hkl 20(°) o by Larson, Cromer, and Roof [1963]

.

= 1.540598A

Atom positions

4(c) 4 cobalt 4.61 2 0 0 2 1 9 >24

4(c) 4 plutonium (1) 3.53 5 0 2 2 25. 22

8(f) 8 plutonium (2) [ibid.] 3.312 3 1 1 0 26 .90

3.116 16 1 1 1 28 <> 62

Lattice constants 2.745 24 0 4 0 32 <* 60

a = 3.475(4) A

b = 10.977 (10) 2.688 88 1 1 2 33 <> 30

c = y. 221(e) 2.682 100 0 2 3 33..38

2.630 14 0 4 1 34.. 06

(published values: a = 3.475 (4)A, b = 10.976(10), 2.520 19 1 3 0 35.> 60

c = 9.220(8) [Larson et al. , 1963]). 2.430 35 1 3 1 36

.

96

CD cell: a=9.221(8)A, b=10. 977 (10) , c=3. 475(4); 2.358 1 1 0 4 2 3 8

.

> 1

4

sp. gp. Amam; a/b = 0.8400; c/b = 0.3166 2.305 7 0 0 4 jy n a 2.253 1 1 1 1 3

Volume o 2.211 15 1 3 2 40

.

1 78

351.7 A

3 2.047 2 0 4 3 A A

Density 1 .892 2 1 1 4 a a flA (calculated) 14.823 g/cm 3

1 .795 1 0 6 1 bu <. 84

(measured) 14.82 g/cm 3 [Larson et al . , 1963] 1 .765 1 0 4 4 O 1 .> 7O

1 .748 3 0 2 5 52

.

-joO

Thermal parameters 1 .7 37 10 2 0 0 52 > 64

Isotropic [Larson et al. , 1963]

1 .722 7 1 5 2 53.. 16

Scattering factors 1 .700 4 0 6 2 1 Aft Co 0 [Forsyth and Wells, 1959], corrected for 1.611 8 1 1 5 Oft 1 £. dispersion by Af = -2.2 1 .589 1 0 1 5 3

e o jOi uu

Pu° [Larson et al. , 1963] , modified for use 1 .572 3 0 6 3 DO i> OO

with Cu X

.

1 .559 1 2 2 2 Q

Scale factors (integrated intensities) 1 .537 3 0 0 6 60. 16

Y = 0.413 x 10" 3 1.531 3 0 4 5 60, 42

I/I , (calculated) 8.07 corundum

1 .488

1 .466

10

4

12

3

4

5

0

62

.

63.

34

30

References

Forsyth, J.B. and Wells, M. (1959) . Acta Crystal- 1 .458 1 1 2 2 3 63

.

78

logr. 12, 412. 1 .450 3 2 4 1 64,.18

Larson, A. C, Cromer, D. T. , and Roof, R. B ., Jr. 1 .429 7 1 7 0 65.,22

(1963). Acta Crystallogr. 16, 835. 1 .399 2 2 4 2 6 6

,

82

1 .388 2 2 0 4 67,> 44

1 .341 1 0 4 6 70, 12

1.315 2 0 8 2 71 ,.72

1 .312 2 1 3 6 71 . 90

1 .308 2 1 5 5 72. 14

1 .299 2 0 6 5 72 < 76

1 .281 2 0 2 7 73

.

94

1 .232 1 2 2 5 77, 38

1 .215 3 2 6 2«- 78. 68

1 . 166 1 2 6 3 82. 72

1.151 2 2 0 64- 84. 00

1 .149 2 2 4 5 84, 24

1.118 2 3 1 2 87.. 14

1 . 104 1 3 3 0 88. 46

1 .096 1 3 3 1 89, 26

1 .089 2 1 1 8 90. 08

171
Cobalt Plutonium, CoPu., - (continued)

Calculated Pattern (Integrated)

a (a) hkS. 20 (°) 0 A = 1.540598A

4.61

3.53

3.313

3.118

2 .744

2.690

2.682

2.630

2.520

2.431

2.358

2.305

2.253

2.211

2.047

1 .892

1 .856

1 .795

1 .765

1 .748

1 .7 37

1 .722

1 .701

1.611

1 .589

1 .572

1 .559

1 .537

1.531

1 .488

1 .468

1 .458

1 .450

1 .433

1 .429

1 .399

1 .388

1 .341

1 .325

1.315

1 .312

1 .308

1 .299

1 .281

1 .232

1 .215

1.215

1 .1 66

1.151

1 .149

2

6

4

21

32

1 00

78

18

26

49

15

1 0

• 1 5

21

3

4

1

1

14

14

1 16

12

15

5

14

3

16

7

16

4

1 10

4

3

1

14

12

3

3

2

3

2

2

2

2

0

0

1

10

10

0

1

1

0

0

1

10

1

10

0

0

2

10

1

1

0

2

0

0

1

2

2

2

0

1

2

20

2

0

1

10

0

2

2

12

2

2

0

2

1

14

12

4

3

3

4

0

13

4

15

6

4

2

0

5

6

15

6

2

0

4

3

4

2

4

6

7

4

0

4

4

8

3

5

6

2

2

6

7

6

0

4

2

2

0

10

2

3

10

1

2

4

3

2

3

4

0

14

5

0

2

2

5

3

3

2

6

5

5

0

3

14

0

2

4

6

3

2

6

5

5

7

5

2

4

3

6

5

19.24

25.21

2 6. 89

28.61

32.60

33.27

33.39

34. 06

35.60

36.95

38. 13

39. 04

39.98

40.78

44.21

48*04

49.04

50.84

51 . 75

52.29

52.63

53. 15

53.87

57. 12

58. 00

58. 68

59.22

60. 16

60.43

62.34

63.30

63.78

64.19

65.03

65.22

66.83

67.44

70.13

71.11

71.71

71 .90

72. 15

72.75

73.94

77.37

78.67

78.71

82.72

84. 00

84.24

d (A) I 20 ( °

)

\ = 1 540598A

1.130 1 1 7 5 85.97

1.118 3 3 1 2 87. 14

1 .106 1 2 6 4 ft A 1.104 1 3 3 0 88.46

1 .096 2 3 3 1 89.26

1 .090 1 0 10 1 89.93

1 .089 3 1 1 8 90.08

172
Cobalt Samarium, Co

2 Sm

Structure

Cubic, Fd3m(227) , Z=8, isostructural with Cu2Mg,

from powder data [Harris et al., 1965].

Atom positions

16(d) 16 cobalt

8(a) 8_samarium

origin at 43m

Lattice constants

a = 7.2627 A

(published value, a = 7.2476 kx [Harris et al.

,

1965]

)

Volume 0 383.08 A

3

Density

(calculated) 9.301 g/cm3

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 0 [Cromer and Mann, 1968]

Sm° [International Tables, 1974].

Scale factor (integrated intensities)

y = 0.569 x 10 3

References

Cromer, D. T. and Mann, J. B. (1968) . Acta Crystallogr. A24, 321.

Harris, I. R. , Mansey, R. C. and Raynor, G. V. (1965) . J. Less-Common Metals 9_, 270.

International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham,

Eng.) p. 100.

Calculated Pattern (Peak heights)

d(A) I hkS, 20(°) 0 1 = 1.540598A

4. 191 1 5 1 1 1 21.18

2.567 70 2 2 0 34 .92

2. 189 100 3 1 1 41.20

2.096 1 5 2 2 2 4 3.12

1 .6660 5 3 3 1 55.08

1 .4823 20 4 2 2 62. 62

1.3978 25 5 1 1 66 • 88

1 .28 38 15 4 4 0 7 3 .74

1.2277 1 5 3 1 77. 72

1. 1483 5 6 2 0 84.26

1. 1075 5 5 3 3 88. 14

1.0949 5 6 2 2 89. 42

1.0170 1 7 1 1 + 98.48

.9706 1 0 6 4 2 105. 06

.9455 1 0 7 3 1 + 109.12

.9078 1 8 0 0 116.10

.8559 5 8 2 2+ 128.30

.8386 1 0 7 5 1 + 133.42

.8331 1 6 6 2 135.22

.7972 1 7 5 3+ 150.16

Calculated Pel tteirn (Integrated)

d(A) I hkJl 20(°) 0 X = 1.540598A

4. 193 10 i 1 1 21 .17

2.568 65 2 2 0 34.91

2.190 100 3 1 1 41.19

2.097 1 5 2 2 2 43. 1 1

1 .6662 5 3 3 1 55.07

1.4825 20 4 2 2 62.61

1 .3977 20 5 1 1 66.89

1.3977 5 3 3 3 66. 89

1.28 39 20 4 4 0 73.74

1 .2276 1 5 3 1 77.73

1 .1483 1 0 6 2 0 84.26

1. 1076 10 5 3 3 88.13

1.09 49 5 6 2 2 89.42

.9705 1 0 6 4 2 1 05.06

.9455 1 0 7 3 1 109. 1

1

.9455 5 5 5 3 109. 1

1

.9078 5 8 0 0 116.10

.8559 5 6 6 0 128.31

.8559 5 8 2 2 128.31

.8386 1 0 7 5 1 133.42

.8386 1 5 5 5 133. 42

.8331 5 6 6 2 135.23

.7972 1 7 5 3 150 . 15

.7972 1 9 1 1 150.15

173
Cobalt Tin Vanadium, Co

2 SnV

Structure

Cubic, Fm3m(22 5) , Z - 4, a Heusler alloy isoCalculated Pattern (Integrated)

o structural with AlCu2Mn, from powder data a (a) I hk£ 20 (°) 0 [Kripyakevich and Markiv, 1963]

.

X = 1.540598A

Atom positions 3.461 15 1 1 1 25.72

8(c) 8 cobalt 2.997 5 2 0 0 29.79

4(a) 4 tin 2.1 19 100 2 2 0 42.63

4 (b) 4 vanadium 1.807 5 3 1 1 50.46

1 .730 1 2 2 2 52.87

Lattice constant

a — ^ QQ/1 TV T -i K i"

1

a — j.yyy a [idiq.j 1 .499 15 4 0 0 61 .87

1.375 5 3 3 1 68. 14

Volume 0 1 .340 1 4 2 0 70. 16

Ol c n cr 71 3

1 .224 25 4 2 2 78.04

1.154 1 5 1 1 83.79

Density

(calculated) 8.867 g/cm 1 .060 5 4 4 0 93.27

1 .013 1 5 3 1 98.96

Thermal parameters .948 1 0 6 2 0 108.74

Isotropic: overall B = 1.0 .914 1 5 3 3 1 14.85

.86 5 5 4 4 4 125. 84

Scattering factors

Co 0

, Sn°, V° [Cromer and Mann, 1968] .839 1 5 5 1 133.20

.839 1 7 1 1 133.20

Scale factor (integrated intensities) .80 1 30 6 4 2 148. 18

Y = 0.835 x 10~ 3

References

Cromer, D. T. and Mann, J. B. (1968) . Acta

Crystallogr. A24 , 321.

Kripyakevich. P. I. and Markiv, V.Ya. (1963)

.

Dopov. Akad. Nauk Ukr. RSR 12, 1606.

Calculated Pattern (Peak heights)

a (A) I hk£ 20(°) „ X = 1.540598A

3.458 15 1 1 1 25.74

2.996 5 2 0 0 29.80

2.1 19 100 2 2 0 42.64

1.807 5 3 1 1 50.46

1 .730 1 2 2 2 52.88

1 .499 15 4 0 0 61 .86

1.375 1 3 3 1 63. 14

1 .340 1 4 2 0 70. 16

1 .223 20 4 2 2 78.04

1.153 1 5 1 1 + 83.80

1.060 5 4 4 0 93.26

1 .013 1 5 3 1 98.98

.948 1 0 6 2 0 103.74

.865 1 4 4 4 125.84

.839 1 7 1 1* 133.20

.601 15 6 4 2 148. 18

174
Cobalt Tin Zirconium, Co

2 SnZr

Structure

Cubic, Fm3m (225), Z = 4, a Heusler alloy, isostructural with AlCu2Mn, from x-ray and neutron

powder data [Ziebeck and Webster, 1974]

.

Atom positions

8(c) 8 cobalt

4(a) 4 tin

4(b) 4 zirconium

Lattice constant

a = 6.249 A [Ziebeck and Webster, 1974]

Volume 0 244.0 A

3

Density

(calculated) 8.921 g/cm 3 (measured) 8.90 g/cm 3 [Ziebeck and Webster, 1974]

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 0

, Sn°, Zr° [Cromer and Mann, 1968], corrected

for anomalous dispersion [Cromer and Liberman,

1970]

Scale factor (integrated intensities)

Y = 1.009 x 10" 3

References

Cromer, D.T. and Mann, J.B. (1968). Acta Crystallogr. A24 , 321.

Cromer, D. T. and Liberman, D. (1970). J. Chem.

Phys. 53, 1891.

Ziebeck, K. R. A. and Webster, P. J. (1974). J. Phys. Chem. Solids 35, 1.

Calculated Pattern (Peak heights

)

o a (A) I I1JS.JC 29 (°) „

\A = 1.540598A

3.607 1 1 1 1 24.66

3.123 15 2 o 0 28.56

2.209 100 2 2 0 40. 82

1 .884 1 3 1 1 48.26

1 .804 5 2 2 2 50.56

1 .562 15 4 0 0 59. 08

1.397 5 4 2 0 66.90

1 .276 20 4 2 2 74.30

1 .1047 5 4 4 0 88.42

1 .0415 1 4 4 2+ 95.40

.9880 10 6 2 0 102.46

.9421 1 6 2 2 109.70

.9020 1 4 4 4 117.30

.8666 1 6 4 0 126.46

.8350 10 6 4 2 134.58

Calculated Pattern (Integrated )

d(A) I hkX. 20(°) 0 X = 1.540598A

3.608 1 1 1 1 24 .66

3.124 15 2 0 0 28.55

2.209 100 2 2 0 40.81

1 .884 1 3 1 1 48.26

1 .804 5 2 2 2 50.56

1.562 1 5 4 0 0 59.09

1 .397 5 4 2 0 66.91

1 .276 25 4 2 2 74.30

1.1047 5 4 4 0 88.42

1 .0415 1 4 4 2 95.40

.9881 10 6 2 0 102.45

.9421 1 6 2 2 109 .70

.9020 5 4 4 4 117.30

.8666 1 6 4 0 125.47

.6351 20 6 4 2 134.57

175
Cobalt Vanadium Silicide, Co

2 VSi

Structure

Cubic, Fm3m(225) , Z=4, a Heusler alloy, isostructural with AICU2M11, from powder data

[Gladyshevs'kii, 1962].

Atom positions

8(c) 8 cobalt

4 (b) 4 vanadium

4(a) 4 silicon

Lattice constant

a = 5.659 A [ibid.]

Volume 0 181.2 A

3

Density

(calculated) 7.216 g/cm3

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co 0

, V°, Si 0 [Cromer and Mann, 1968]

Scale factor (integrated intensities)

y = 0.606 x

10~ 3

References

Cromer, D. T. and Mann, J. B. (1968) . Acta

Crystallogr. A24 , 321.

Gladyshevs'kii, E. I. (1962). Porosh. Met.

2, 46.

Calculated Pattern (Peak heights)

0 d(A) I hkl 20 D „ X = 1.540598A

3.26 6 5 1 1 1 27. 28

2.829 1 0 2 0 0 31 .60

2.000 100 2 2 0 45.30

1 .7061 1 3 1 1 53.68

1 .6338 1 2 2 2 56.26

1 . 4 1 47 1 0 4 0 0 65. 98

1 .2654 1 4 2 0 75.00

1 .1552 20 4 2 2 83 .64

1 .0004 5 4 4 0 1 00.70

• e947 1 0 6 2 0 1 18.84

.8168 1 4 4 4 141.14

Calculated Pattern (Integrated)

d(A) I hkJi. 20 (°) „ A = 1.540598A

3. 267 5 1 1 1 27. 27

2.829 1 0 2 0 0 31 .60

2.00 1 100 2 2 0 45.29

1.70 63 1 3 1 1 53.67

1.6336 1 2 2 2 56.27

1 . 4 1 47 1 5 4 0 0 65. 98

1.2654 1 4 2 0 75.00

1 . 1 551 20 4 2 2 83.65

1 .0004 5 4 4 0 1 00.71

. 8948 1 0 6 2 0 1 1 8.83

.8 168 5 4 4 4 141.14

.7848 1 6 4 0 1 57.97

176
Metharbital, C

g

H 14N

2 0

3

Synonyms

l-Methyl-5, 5-diethylbarbituric acid

N-Methylbarbital

Gemonil

Structure

Monoclinic, P2^/c (14) , Z = 4. The structure was determined by Wunderlich [1973]

.

Atom positions

All atoms are in general positions 4(e) [ibid.].

Lattice constants

a = 6.798(2) A

b = 11.398(3)

c = 13.191(3)

3 = 90.29(1)

(published values: a = 6.798(2)A, b = 11.397(3),

c = 13.190(3), 0 = 90.29(1)° [Wunderlich, 1973])

CD cell: a = 13.191(3)A, b = 11.398(3),

c = 6.798(2), 0 = 90.29(1)°; sp. gp. P22/a;

a/b = 1.1573; c/b = 0.5964

Volume 0 1022.07 A

3

Density

(calculated) 1.288 g/cm 3 (measured) 1.273 g/cm 3 [Wunderlich, 1973]

Thermal parameters

For hydrogen atoms: isotropic B's [Wunderlich,

1973]. For other atoms isotropic B. were estimated from 022' 3 3 3 f°r each atom.

Scattering factors

C°, H°, N°, 0° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 1.503 x 10~ 3 I/I n (calculated) 0.601 corundum

References

International Tables for X-ray Crystallography,

III (1962). (The Kynoch Press, Birmingham, Eng.)

p. 202.

Wunderlich, H. (1973) . Acta Crystallogr. B29,

168.

Calculated Pattern (Peak heights)

d(A) I hkH 20(°) 0 X = 1.540598A

8.61 100 0 1 1 10.26

6.79 36 1 0 0 13.02

6.59 V U <J

r\U Oc.

110."3 . A?**t 5 .83 1 £L 1 O 1

11 AV 15.18

5 .7 0 Q A O£L 1 c « e 4

5.33 97 1 1 1+ 16*62

5.23 21 0 2 1 16.94

4.74 4 1 u 0Cm 1 p. 70

4.380 o 1

11 Oc pn 4 oa 4.312 c u <£ 0c V • -J 0

4.141 1 0 1 2 1 21 .44

4.100 12 0 1 3 21 .66

3 .642 1 A c. ^

3.480 u

-a j « j 0

3 .399 ** U

r\

\J

3.29 3 25 0 3 2 27. 06

3.213 4 1 3 1 27.74

3.1 64 2 0 1 1 £_ C . 1 O

3.093 1 b 1

~2 A, CO. Q/i 3.014 —>o u a.

2.961 3 -1 3 2+ 30.16

2.915 14 2 1 2+ 30.64

2 .873 u

a -aJ aiJ 1

. 1

l nV 2 .852 1 2 tt

1 A. 1 T 11 . -a a 2.665 3 c. OC.

2.651 3 -1 3 3 33.78

2.617 9 0 4 2 + 34. 24

2 . 570 •aJ

r\V 1 3A. Cfl

2 .486 oc. £. 3O

1 X. A •J C • 1 U 2 .4 39 -3J 1 A O

2.408 3 —1 l 5 37.32

2.400 5 1 l 5 37.44

2.393 4 u

/ 0 O r DO

2 .372 2 — 2 u

"57 or »yuon 2.368 2 — 2

-a "5 7 OA

2.335 3 1 3 4 38. 52

2.253 8 1 4 3 39 .98

2 .192 9 — 3 1 1+" /1 1 1 A 2.1 67 5 0 3 5

/,*» 1 A A 1 . O *f 2. 1 62 4 0 1 6

A 1 7A

2. 132 2 1 5 1 42 . 36

2.108 2 -3 1 2 42. 86

2.104 2 3 1 2 4 2.96

2.081 2 -3 2 1 43.46

2.062 2 1 3 5* 43 .88

2.056 2 0 2 6 + 44.00

2 .024 3 0 5 3 4 4.74

2.005 2 2 3 4 45. 18

1 .988 1 -3 1 3 45. 60

1 .961 1 1 2 6 + 46.26

177
Metharbital, 0 - (continued)

9 14 2 3

o a (a) I hiU

A

20(°) 0 = 1.540598A

1 .954 1 2 4 3 46.44

1 .903 1 -3 2 3+ 47.76

1.8 93 1 2 5 0 4 8. 02

t a ~t "a 1 2 w 1 + 4 8.56

i a <z- a oc. 3 3 2 4 8.82

1.860 2 1 4 5 + 48.94

1 .850 2 -2 0 6 49.20

1 * O £L O o

^ A*f 4 49.98

1 G 1 Q •a d 4 5 0.12

1 • O Uo 1 1 5 4 50 . 48

1.796 1 -1 1 7 50.80

1 .760 1 -2 2 6+ 51 .92

1 .740 3 — 2 5 3+ 5 2. 54

1.7 25 2 C 5 5 53 . 06

1 .700 J 4 0 0 53 • 90

1 .679 1 -3 3 4+ 54.60

1.658 1 2 6 0 55 .36

1 t~\ A c; 1 «D43 l — 2 6 1 * 5 5. 84

1 A O Q 1 . O £ O 1 d 1—f A f 56 . 48

1 c o "a d 0 5 6* 5 e . 24

1 .579 2 4 2 2+ 5 e • 38

1.572 1 1 7 I* 5e .68

1 .565 1 -3 4 4 58.98

1 .542 1 1 2 8* 59.96

Calculated Pattern (Integrated)

d(A) I 20(°) 0 X = 1.540598A

8.62 100 0 1 1 1 0.25

6.80 34 1 0 0 1 3.01

6.60 91 0 0 2 1 3.41

5.84 1 3 1 1 0 15.16

5.71 15 0 1 2 15.51

5.70 84 0 2 0 15.54

5.35 27 -

1

1 1 16.56

5.33 83 1 1 1 16.62

5.23 1 8 0 2 1 16.93

4 .75 4 -1 0 2 1 8 .68

4.72 1 1 0 2 18.76

4.381 32 -

1

1 2 20. 25

4.367 3 1 2 0 20.32

4 .362 1 1 1 2 20.34

4.312 7 0 2 2 20 .58

4. 142 1 0 1 2 1 21 .44

4.102 13 0 1 3 21 .65

3.651 1 0 3 1 24. 36

3.647 1 2 -1 2 2 24 . 39

3.636 5 1 2 2 24.46

3.520 2 -1 1 3 25. 28

3.505 8 1 1 3 25.39

3.481 72 0 2 3 25.57

3.399 2 2 0 0 26. 20

3.316 7 1 3 0 26.86

178

o d(A) I hkS, 20(°) 0 X = 1.540598A

3.298 2 0 0 4 27. 02

3.292 27 0 3 2 27.06

3 .257 2 2 1 0 27. 36

3.215 3 1 3 1 27. 73

3.166 22 -2 1 1 28.16

3.104 7 -1 2 3 28.74

3.094 14 1 2 3 28.84

3.015 3 2 0 2 29.60

2.966 2 -

1

3 2 30.11

2.961 1 1 0 4 30.16

2.9 26 1 -2 1 2 30.53

2 .9 19 4 2 2 0 30. 60

2.915 1 3 2 1 2 30 .65

2.877 1 - 1 1 4 3 1 • 06

2.875 33 0 3 3 31 .08

2.854 3 0 2 4 31 .31

2 .853 7 -2 2 1 31 .33

2 . 848 3 2 2 1 3 1 . 39

2 .665 3 2 2 2 33. 60

2 .651 2 -

1

3 3 3 3 .79

2.628 6 1 4 0 34.09

2.623 2 -2 1 3 34. 15

d • O i D

-7 u d O 0 d 3 d . O I 1 d d 1 o4 • Jl

d . o r 0 3 0 1 o*» . CO

2.486 1 2 3 1 36. 1 0

2.440 4 1 4 2 36. 81

2.4 08 3 -1 1 5 37.31

2.400 4 1 1 5 37.44

2 .391 3 0 4 3 37. 58

2.373 2 -2 0 4 37.89

2.368 1 -2 3 2 37.97

2 .3 36 3 1 3 4 38. 51

2 . 266 1 3 0 0 39 .75

2.254 1 0 1 4 3 39.97

2. 199 3 -2 3 3 41 . 02

2.193 7 -3 1 1 41.12

2.190 5 3 1 1 41.19

2.181 2 2 2 4 41 .36

2.167 6 0 3

c 41.64

2. 159 1 0 1 6 41 . 81

2.156 1 0 4 4 41.86

2.1 32 2 1 5 1 42.35

2.109 1 -3 1 2 42. 84

2.1 03 2 3 1 2 42.97

2.081 2

-3 2 1 ^3. 45

2 .067 1 -1 3 5 43.76

2 • 062 1 1 3 5 43.87

2 .060 1 - 1 1 6 43.91

2.024 3 0 5 3 44 .74

2.005 2 2 3 4 45.18

1 .987 1 -3 1 3 45. 61

1 .961 1 1 2 6 46. 26

1 .953 1 2 4 3 46 .45

1 .893 1 2 5 0 48. 02
Metharbital, C

g

H 14

N

20

3

- (continued)

d(A) I hkJ. 20 ( °

)

X = 1 540598A

1 .873 1 2 5 1 48 .56

1.8 64 2 3 3 2 4e.ei

1 .850 2 -2 0 6 49.20

1 .824 1 2 3 5 49.97

1 .823 2 -2 4 4 49.98

1.818 2 2 4 4 50.14

1 .806 1 1 5 4 50.48

1 .796 2 - 1 1 7 50. 81

1 .760 1 -2 2 6 51.92

1 .741 2 -2 5 3 52.53

1 .741 2 0 4 6 52. 53

1 .725 2 0 5 5 53.05

1 .699 1 4 0 0 53.91

1 .663 1 -2 3 6 55.17

1 .658 1 2 6 0 55.36

1 .628 1 2 1 7 56.49

1 .582 1 0 5 6 58. 26

1 .572 1 1 7 1 58.68

1 .565 1 -3 4 4 58.99

179
.Silicon Oxide (Low Cristobal ite) , Si0

2

Structure

Tetragonal, P4 1 2

1 2 (92) or P4 321 2 (96), Z = 4. The structure was studied by Dollase [1965] and

by Peacor [1973]

.

Polymorphism

Low cristobalite is one of many Si02 forms, many

of them metastable. Polymorphic changes occur with variations in purity, water inclusion, temperature, and pressure. Of the more nearly pure

forms, the ordinary ones are low quartz (trigonal) , high quartz (hexagonal) , high cristobalite (cubic) and the low cristobalite described

here . One or two forms of tridymite may be present when impurities or a flux are involved. The

inversion from high to low cristobalite takes

place readily at 268 °C for the pure material.

Atom positions

4(a) 4 silicon

8 (b) 8 oxygen

The parameter values were taken from Peacor

[1973] .

Lattice constants

a = 4.971 A

c = 6.918

[Swanson et al. , 1960 and on PDF card 11-695]

c/a = 1.3917.

Volume 0 171.0 A 3

Density

(calculated) 2.335 g/cm 3

Thermal parameters

Isotropic: silicon B = 0.747, oxygen B = 1.247

[Peacor, 1973]

.

Scattering factors

Si 3+ [International Tables, 1962]

0" [Cromer and Mann, 1968]

The silicon factors were corrected for dispersion

[Cromer and Liberman, 1970]

.

Scale factors (integrated intensities)

Y = 2.152 x

10~ 3 I/I . (calculated) = 4.64 corundum

The values, of y and I/I c will change with different conditions of ionization and dispersion.

The range for this problem was about ±7% of the

values given. The relative scaled intensities

did not vary more than ±1%.

Additional patterns

1. PDF card 11-695 [ Powder Diffraction Data , 1976]

References

Cromer, D. T. and Liberman, D. (1970) . J. Chem.

Phys. 53, 1891.

Cromer, D.T. and Mann, J.B. (1968) . Acta Crystallogr. A24 , 321.

Dollase, W.A. (1965). Z. Kristallogr. Kristallgeometrie Kristallphys . Kristallchem. 121 , 369.

International Tables for X-ray Crystallography , III , (1962) . (The Kynoch Press, Birmingham,

Eng.) p. 202.

Peacor, D. R. (1973). Z. Kristallogr. Kristallgeometrie Kristallphys. Kristallchem. 138 , 274.

Powder Diffraction Data from the Joint Committee

on Powder Diffraction Standards Associateship

at the National Bureau of Standards (1976)

.

(The Joint Committee on Powder Diffraction

Standards, Swarthmore, PA 19081) p. 164.

Swanson, H. E., Cook, M. I., Evans, E. H. , and

de Groot, J. H. (1960). Nat'l Bur. Std. U. S. Circ. 539 #10, 48.

Calculated Pattern (Peak heights)

d(A) I hk£ 2G(°) 0 X = 1.540598A

4.033 100 1 0 1 22.02

3.515 1 1 1 0 25.32

3. 134 9 1 1 1 28.46

2.640 1 1 1 0 2 31 .48

o a a a 1 A. AVI ft JU • Ik

2.465 5 1 1 2 36.42

2.1 17 3 2 1 1 42.66

2.092 1 1 0 3 43.22

2.016 2 2 0 2 44.88

1 -Q PA C i 3 47. 10

1.370 5 2 1 2 48.64

1 .757 1 2 2 0 52.00

1 .7 29 1 0 0 4 52.90

1 .690 2 2 0 3 54.22

1 £. ~3 -a 1 1A SJ 56 . 26

1.611 4 3 0 1 57.12

1 .600 1 2 1 3 57.54

1.572 1 3 1 0 58.68

1 .567 1 2 2 2 58.88

1 .533 3 3 1 1 60.34

1 .494 3 3 0 2 62.06

1.431 2 3 1 2 65.14

1.420 1 2 0 4 65.72

1 .398 1 2 2 3 66.68

1.365 2 2 1 4 68.70

1.352 1 3 2 1 69 .46

1 .346 1 3 0 3 69.84

1.333 2 1 0 5 70.60

1.2990 2 3 1 3 72.74

1 .2809 2 3 2 2 73.94

1.2328 1 2 2 4 77.34

1 .2232 1 4 0 1 78.06

1 .2087 1 2 0 5 79. 18

1.2057 1 4 1 0 79.42

1 .1678 1 4 1 1 80.86

1 .1834 1 3 2 3 81 .22

1. 1746 1 2 1 5 81 .96

1.1718 1 3 3 0 82.20

1.1 694 1 4 0 2 82.40

1 .1632 1 3 1 4 82.94

180
Silicon Oxide (Low Cristobal ite) , Si02

- (continued)

a (a) I hkX.

X

20(°) o = 1.540598A

O a (a) I hkJl 20(°) o A = 1.540598A

1 .1552

1 • 1385

1 .1097

1.0974

1 .0955 J

3

4

3

4

1

3

13

2

1

12

2

16

83.64

85. 16

87.92

89.16

89.36

1.611

1 .61

1

1 .600

1.600

1 .572

5

5

1

1

1

3

-3

2

-2

3

0

0

1 -1

1

1 -I

3

-3

0

57. 11

57.11

57.54

57.54

56.68

1.0871

1 .0781

1 .0685

1.0583

1 .0446

2

3

4

4

3

2

2

12

3

5

4

3

2

3

90.24

91 .20

92.26

93.42

95.02

1.572

1 .567

1 .567

1.533

1 .533

11

13

3

-3

2

-2

3

-3

-1

2

-2

1 -1

0

2

-2

1 -1

ee.ee

58.89

56.89

6 0.33

60.33

1.0387

1 .0013

.9941

.9891

.9841

3

4

4

4

4

12

3

13

5

3

0

4

1

95.74

100.58

1 0 1 . 58

102.30

103.02

1.494

1.494

1 .431

1.431

1 .420

4

4

3

3

2

3

-3

3

-3

2

0

0

1 -1

0

2

-2

2

-2

4

62.06

62.06

65. 13

65.13

65.72

.9766

.9747

.07ftft • V f \J\J .9694

.9654

1

1

3

5

-a

15

2

1

•a0

l

5

0

»A7

1

104. 14

104 .42

inc.

i

a 105.24

105.86

1.420

1 .398

1 .398

1 .365

1.365

2

2

2

3

3

-2

2

-2

2

-2

0

2

-2

1 -1

-4

3

-3

4

-4

65.72

66.88

66.88

66.71

68.71

1 .352 1 3 2 1 69.46

Calculated Pattern (Integrated) 1.352

1 .346

1

1

-3

3

-2

0

-1

3

69.46

69.84

o a (a) I hkJl

A

20 (°) „ = 1.540598A

1 .346

1 .333

12

—3

1

0

0

—3

5

69. 84

70 .61

1 .333 2 - 1 0 — 5 70.61

4.0 37 100 1 0 1 22.00 1.2989 3 3 1 3 72 • 75

4.037 1 00 -1 0 -1 22.00 1 .2989 3 -3 -1 -3 72.75

3.515 1 1 1 0 25.32 1 .2807 3 3 2 2 73 . 95

3.515 1 — I -1 0 25.32 1 .2807 3 —3 — 2 — 2 73 . 95

3.134 9 1 1 1 28.46

1 .2428 1 4 0 0 76 .61

3.134 9 — 1 -1 -1 28.46 1 .2428 1 —4 0 0 76 .61

2.839 12 1 0 2 31 .48 1.2327 1 2 2 4 77.35

2.839 12 — 1 0 -2 31 .48 1 .2327 1 —2 — 2 —4 77 • 35

2.486 16 2 0 0 36.11 1 .2232 1 4 0 1 78 . 06

2.486 16 -2 0 0 36. 11

1 .2232 1 —4 0 — 1 78.06

2.465 4 1 1 2 36.41 1 .2089 1 2 0 5 79 . 16

2.465 4 -1 -1 -2 36.41 1.2089 1 -2 0 -5 79. 16

2.117 3 2 1 1 42.69 1 .2056 2 4 1 0 79 .42

2.1 17 3 — 2 -1 -1 42.69 1 .2056 2 —4 — 1 0 79. 42

2.092 1 1 0 3 43.21

1.1 877 1 4 1 1 80 .86

2.092 1 -

1

0 -3 43.21 1.1 877 1 —4 — 1 — 1 80 .86

2.0 18 3 2 0 2 44.87 1 .1833 2 3 2 3 61 .23

2.018 3 -2 0 -2 44.87 1.1 833 2 —3 —2 —3 81. 23

1.928 6 1 1 3 47. 10 1 .1747 2 2 1 5 81 . 95

1 .928 6 — 1 -1 -3 47. 10

1.1 747 2 —2 -

1

—5 8 1 .95

1 .870 6 2 1 2 48.65 1.1717 1 3 3 0 82.21

1.870 6 -2 -1 -2 48.65 1 .1717 1 -3 -3 0 82.21

1 .758 1 2 2 0 51 .99 1.1696 1 4 0 2 82.39

1 .758 1 —2 -2 0 51 .99 1.1 696 1 —4 0 —2 82 .39

1.729 1 0 0 4 52.90

1 .729 1 0 0 -4 52.90

1 .690 3 2 0 3 54.22

1.690 3 -2 0 -3 54.22

1 .633 1 1 0 4 56.27

1.633 1 -1 0 -4 56.27

181
Silicon Oxide (Low Cristobal ite) , SiO - (continued)

d(A) I hk2 20(°) 0 A = 1..540598A

1*1 633 1 3 1 4 82 . 93

1 .1633 1 -3 -1 -4 62.93

1.1552 1 3 3 1 83.64

1.1 552 1 — 3 — 3 — 1 83.64

1 • 1385 1 4 1 2 85* 16

1.1 385 1 —4 — 1 —2 85.16

1.1097 1 3 3 2 87.92

1.1097 1 -3 -3 -2 87.92

1 .0975 1 2 1 89 • 16

1 .0975 1 —4 —2 — 1 89 • 16

1 . 0956 2 1 1 6 89 .35

1 .0956 2 -1 -1 -6 89.35

1.0940 4 0 3 89.52

1.0 940 1 —4 0 —3 69.52

1 .087

1

1 2 2 5 90 . 24

1 . 0871 -2 — 2 ~ 5 90.24

1 .0781 ! 3 2 4 91 .21

1 .0781 -3 -2 -4 91.21

1.0684 I 4 1 3 92.27

1 .0684 -4 -1 -3 92.27

1 . 0583 4 2 2 93 «42

1 .0583 -4 -2 -2 93.42

1.0446 » 3 3 3 95.03

1 .0446 1 -3 —3 -3 95 • 03

1.0 386 1 3 1 5 95 • 75

1 • 0386

J -3 -1 —5 95 »75

1.0013 4 2 3 100.58

1 .0013 -4 -2 -3 100.58

• 9942 1 4 3 0 1 0 1 • 57

• 9942 1 —4 —3 0 101. 57

• 9890 2 4 1 4 102.31

.9890 2 -4 -1 -4 102.31

.9841 4 3 1 103.03

.9841 1 —4 —3 — 1 103. 03

.9766 1 3 2 5 1 04. 14

.9 766 —3 -2 —5 10 4.14

.9749 J 5 1 0 104. 40

.9749 1 -5 -1 0 104.40

• 9700 1 3 3 4 1 05 • 14

.9700 1 — 3 — 3 — 4 10 5.14

.9693 1 0 7 105. 25

•9693 ; — 1 o —7 10 5.25

.9654 5 1 1 105.87

.9654 -5 -1 -1 105.87

182
CUMULATIVE INDEX TO CIRCULAR 539, VOLUMES 1-10 and MONOGRAPH 25, SECTIONS 1-15, inclusive.

Vol. or

Sec. Page

Aluminum, Al 1 11

Aluminum antimony, AlSb 4 72

Aluminum bismuth oxide, Al4Bi209 .. 11m 5 Aluminum chloride, AICI3 9m 61

Aluminum chloride hydrate

(chloraluminite) , A1C1 3 -6H2 0 7 3 Aluminum copper, AI4CU9 11m 79

Aluminum fluoride hydroxide silicate,

topaz, Al 2 (F,0H) 2 Si04 lm 4 Aluminum iron oxide, AlFe03 15m 7 Aluminum lithium, Al 4Li9 10m 98

Aluminum nickel, AINi 6m 82

Aluminum nitride, A1N 12m 5 Aluminum nitrate hydrate,

A1(N03 ) 3 -9H2 0 11m 6 Aluminum oxide (corundum) , a-Al 2 0 3 9 3 Aluminum oxide hydrate (boehmite)

,

a-Al 2 0 3 -H2 0 3 38

Aluminum oxide hydrate, diaspore,

B-A1 2 03 -H2 0 3 41

Aluminum phosphate, A1(P03 ) 3 2m 3 Aluminum phosphate (berlinite),

A1P04 (trigonal) 10 3 Aluminum phosphate, A1P04 (orthorhombic) 10 4 Aluminum plutonium, Al 3Pu 15m 77 Aluminum rhenium, AIRe 15m 79

Aluminum rhenium, Al 12Re 15m 80

Aluminum rhodium, AlRh 15m 82

Aluminum ruthenium, AlRu 15m 83

Aluminum ruthenium, Al 6Ru 15m 84

Aluminum samarium, AlSm2 15m 86

Aluminum samarium, AlSm3 15m 88

Aluminum samarium, Al 2 Sm 15m 90

Aluminum samarium, Al 3 Sm 15m 91

Aluminum silicate (mullite)

,

Al 6 Si 2 0 13 3m 3 Aluminum sulfate, A1 2 (S0 4 ) 3 15m 8

Aluminum technetium, AleTc 15m 93

Aluminum terbium, Al 2 Tb 15m 95

Aluminum terbium, Al 2 Tb 3 15m 96

Aluminum thorium uranium, AlgThU .. 15m 98

Aluminum tungsten, AI5W, 6-phase .. 15m 100

Aluminum tungsten oxide, A1 2 (W0 4 ) 3 11m 7 Aluminum vanadium, A1 10V 15m 102

Aluminum vanadium, Al^^sV 15m 104

Aluminum vanadium, A1 23V4 15m 106

Aluminum vanadium, Al 4 sV7, a '-phase 15m 108

Aluminum ytterbium, Al 2Yb 15m 111

Aluminum yttrium, A1 3Y 15m 112

Ammonium aluminum fluoride,

(NH4 ) 3A1F 6 9m 5 Ammonium aluminum selenate hydrate,

NH4 Al(Se04 ) 2 -12H2 0 9m 6

Further work on this program is in progress,

and it is anticipated that additional sections

will be issued. Therefore, the cumulative index

here is not necessarily the concluding index

for the project.

m - Monograph 25. A mineral name in ( ) indicates a synthetic

sample

.

Vol. or

Sec. Page

Ammonium aluminum sulfate,

NH4A1(S04 ) 2 10m 5 Ammonium aluminum sulfate hydrate

(tschermigite), NH4A1(S04 ) 2 -12H2 0 6 3 Ammonium azide, NH4N3 9 4

Ammonium beryllium fluoride,

(NH4 ) 2 BeF4 3m 5 Ammonium boron fluoride, NH4BF4 ... 3m 6 Ammonium bromide, NH4Br 2 49

Ammonium cadmium bromide, (NH4 ) 4 CdBr6 15m 9 Ammonium cadmium chloride, NH4 CdCl 3 5m 6 Ammonium cadmium sulfate,

(NH4 ) 2 Cd 2 (S0 4 ) 3 7m 5 Ammonium cadmium sulfate hydrate,

(NH4 ) 2 Cd(S04 ) 2 -6H20 8m 5 Ammonium calcium sulfate,

(NH4 ) 2 Ca 2 (S04 ) 3 8m 7 Ammonium chlorate, NH4CIO4

(orthorhombic) 7 6 Ammonium chloride (salammoniac)

,

NH4CI 1 59

Ammonium chromium sulfate hydrate,

NH4 Cr(S04 ) 2 -12H 2 0 6 7 Ammonium cobalt (II) chloride,

NH4 CoCl 3 6m 5 Ammonium cobalt fluoride, NH4CoF3 8m 9 Ammonium copper bromide hydrate,

(NH4 ) 2 CuBr4 -2H2 0 10m 6 Ammonium copper chloride, NH4 CuCl 3 7m 7 Ammonium copper chloride hydrate,

(NH4 ) 2 CuCl 4 -2H20 12m 6 Ammonium copper fluoride, NH4CuF3 11m 8 Ammonium gallium sulfate hydrate,

NH4 Ga(S04) 2 -12H2 0 6 9 Ammonium germanium fluoride,

(NH4 ) 2 GeF6 6 8 Ammonium hydrogen carbonate

(teschemacherite) , (NH4 )HC03 9 5 Ammonium hydrogen phosphate,

NH4H2 P04 4 64

Ammonium iodate, NH4 I0 3 10m 7 Ammonium iodide, NH4

I 4 56

Ammonium iridium chloride,

(NH4 ) 2 IrCl 6 8 6 Ammonium iron chloride hydrate,

(NH4 ) 2 FeCl 5 -H2 0 14m 7 Ammonium iron fluoride, (NH4 ) 3 FeF6 9m 9 Ammonium iron sulfate, NH4Fe(S04 ) 2 10m 8 Ammonium iron sulfate hydrate,

NH4 Fe(S04 ) 2 -12H2 0 6 10

Ammonium lead chloride, (NH4 ) 2 PbCl 6 11m 10

Ammonium magnesium aluminum fluoride,

NH4MgAlF6 10m 9 Ammonium magnesium chromium oxide

hydrate, (NH4 ) 2 Mg(Cr04 ) 2 -6H 2 0 8m 10

Ammonium magnesium phosphate hydrate

(struvite), NH4MgP04 -6H 2 0 3m 41

Ammonium manganese chloride hydrate,

(NH4 ) 2 MnCl 4 -2H2 0 11m 11

Ammonium manganese(II) fluoride,

NH4MnF3 5m 8 Ammonium manganese sulfate,

(NH4 ) 2 Mn2 (S0 4 ) 3 7m 8 Ammonium manganese sulfate hydrate,

(NH4 ) 2 Mn(S04 ) 2 -6H 2 0 8m 12

183
Ammonium mercury chloride, NH4HgCl3

Ammonium molybdenum oxide phosphate

hydrate, (NH4 ) 3 (Mo0 3 ) 12P04 -4H20 .. Ammonium nickel (II) chloride,

NH4NiCl3 Ammonium nickel chromium oxide

hydrate, (NH4 ) 2Ni(Cr04 ) 2 -6H2 0

Ammonium nitrate (nitrammite)

,

NH4NO3

Ammonium osmium bromide, (NH 4 ) 2 0sBr6

Ammonium osmium chloride,

(NH4 ) 2 0sCl6 Ammonium palladium chloride,

(NH4 ) 2PdCl 4 Ammonium palladium chloride,

(NH4 ) 2 PdCl 6 Ammonium platinum bromide,

(NH4 ) 2 PtBr 6 Ammonium platinum chloride,

(NH4 ) 2 PtCl 6 Ammonium potassium iron chloride

hydrate (kremers'ite)

,

(NH 4 ,K) 2 FeCl5-H2 0

Ammonium rhenium oxide, NH4Re04 ... Ammonium selenium bromide,

(NH4 ) 2 SeBr6 Ammonium silicon fluoride

(cryptohalite) , (NH4 ) 2 SiF6 Ammonium strontium chromium oxide,

(NH4 ) 2 Sr(Cr04 ) 2 Ammonium strontium sulfate,

(NH4 ) 2 Sr(S04 ) 2 Ammonium sulfate (mascagnite)

,

(NH4 ) 2 S04 Ammonium tellurium bromide,

(NH 4 ) 2 TeBr6 Ammonium tellurium chloride,

(NH4 ) 2 TeCl 6 Ammonium tin chloride, (NH4 ) 2 SnCl6

Ammonium vanadium oxide, NH4

VC>3 .. Ammonium zinc chloride, (NH4 )3ZnCls

Ammonium zinc fluoride, M4 Znp3 ... Ammonium zirconium fluoride,

(NH4 ) 3ZrF7 Antimony, Sb

Antimony bromide, a-SbBr3

Antimony cerium, CeSb

Antimony cobalt, CoSb

Antimony cobalt, CoSb 2 Antimony cobalt titanium, CoSbTi...

Antimony cobalt vanadium, CoSbV. . .

.

Antimony dysprosium, DySb

Antimony erbium, ErSb

Antimony(III) fluoride, SbF3 Antimony gadolinium, GdSb

Antimony gallium, GaSb

Antimony gold (aurostibite) , AuSb 2 Antimony indium, InSb

Antimony(III) iodide, Sbl3

Antimony lanthanum, LaSb

Antimony neodymium, NdSb

Antimony(III) oxide (senarmontite)

,

Sb 2 03 (cubic)

Antimony (III) oxide, valentinite,

Sb 2C>3 (orthorhombic)

Antimony(IV) oxide (cervantite)

,

Sb 2 04 Antimony (V) oxide, Sb 2 05

Antimony praseodymium, PrSb

Vol. or Vol . or Sec. Page Sec. Page

omQm 114A 4m A44A 3m 7/ Q0

1 (\ 1U Antimony silver sulfide, AgSbS2 5m AO

>om c.0 Antimony silver sulfide (miargyrite)

,

AgSbS2 (monoclinic) 5m AQ4y

Olll Antimony silver sulfide (pyrargyrite)

,

Ag3 SbS3 (trigonal) 5m Jl

7/

/. 4 Antimony silver telluride, AgSbTe 2

. 3m /. 7 4 1 OJ / L Antimony(III) sulfide (stibnite),

5 O

1 mim 0 3m QO Antimony terbium, SbTb 5m £101

0 0 Antimony thorium, SbTh 4m 44

4m AR43

0O 7 4m AR43

Antimony yttrium, SbY 4m A A

Qy O 3 0 4m r 1 31

r3

qJ 13m 7

/ Arsenic oxide (arsenolite)

,

1

CI31

114mAm 0O Arsenic oxide, claudetite, As 2 0 3

y

7 3m A

y 4

7

Q0 4 Barium aluminum oxide, BaAl 2 04 .... 5m 11

Barium aluminum oxide, Ba 3Al20g ... 12m 7

IT JcJ Barium arsenate, Ba3(As04 ) 2 2m O Barium borate, BaB407 4m O

114mAm Qy Barium borate, high form, BaB2 04 .. 4m A4

7m l r\ 1U

11 Jul Rm j. j. Barium bromate hydrate,

Ba(Br03 ) 2 -H20 8m 1iyQ

Qy

Q0 Barium bromide, BaBr2 10m 00

Barium bromide fluoride, BaBrF .... 10m 1U1 ft Q0

cJ Barium bromide hydrate, BaBr2 -H2 0 3m l r\ 1U

Barium cadmium chloride hydrate,

Q0

00 BaCdCl 4 -4H20 15m 14l A

J ** Barium calcium nitrate,

QOQ Ba. 25 Ca. 75 (N0 3 ) 2 12m JO

15m 12 Barium calcium nitrate,

om 1 Q 10 Ba. 56Ca >56 (N03 )2 12m qft jo

Barium calcium nitrate,

0 m1 L Ba 75Ca 25(N03 ) 2 12m JO

qj

114A Barium calcium tungsten oxide,

15m 13 Ba 2 CaW06 9m 1 A1U

km 40 Barium carbonate (witherite) , BaC03

113mRm 1Z1 2 34RA

1 Rm I3ro 1 00 1ZZ Barium carbonate, BaC03 (cubic)

1 Rm 13m 1 OA 1Z4 at 1075 °C 10 11

11 omRm 11Z3OR Barium chlorate hydrate,

4m AT41 Ba(C104 ) 2 -3H2 0 2m 7 4m Al Barium chlorate hydrate,

zm 4 Ba(C103 ) 2 -H2 0 8m Zl01

4ra 4ZA 0 Barium chloride, BaCl 2 , (cubic) ... 9m 1 q 1

J

0

q a. Barium chloride, BaCl 2 ,

/

1 Q 9m 11

4

7 q Barium chloride fluoride, BaCIF ... 10m 111i £0 10 Barium chloride hydrate, BaCl 2 *2H2 0 12m A

y 4m AO4£ Barium chromium oxide,

4ro A34j Ba 3 (Cr04 ) 2 15m 1

6

10

1 in1 u

qj31 Barium hydroxide phosphate,

Ba 5 (0H)(P04 ) 3 11m i1Z0 1U Z

0 10m 00

11m l1 3j

JLU QO Barium lead nitrate,

10 1 A10 Ba.33Pb.67(N03 ) 2 12m A A 41) 4m 43

184
Vol. or

Sec. Page

Barium lead nitrate,

Ba. 67 Pb.33(N03 )2 12m 40

Barium manganese oxide,

Ba(Mn04 ) 2 15m 17

Barium molybdenum oxide, BaMo04 ... 7 7 Barium molybdenum oxide, Ba 2Mo0s .. 12m 10

Barium nitrate (nitrobarite)

,

Ba(N03 ) 2 11m 14

Barium nitrite hydrate,

Ba(N02 ) 2 -H20 15m 18

Barium oxide, BaO 9m 63

Barium oxide, Ba02 6 18

Barium phosphate, Ba3(P04 ) 2 12m 12

Barium selenide, BaSe 5m 61

Barium silicate, B-BaSi03 13m 8

Barium silicate (sanbornite)

,

B-BaSi 20 5 13m 10

Barium silicate, Ba 2 Si04 13m 12

Barium silicate, Ba 2 Si 30g 13m 13

Barium silicate, BasSiOs 13m 15

Barium silicate, Ba3Sis0i3 13m 17

Barium silicon fluoride, BaSiFg ... 4m 7 Barium strontium nitrate,

Ba. 25Sr. 75 (N03) 2 12m 42

Barium strontium nitrate,

Ba.5oSr.5o(N03 ) 2 12m 42

Barium strontium nitrate,

Ba -75Sr >25 (N03) 2 12m 42

Barium sulfate (baryte), BaS04 10m 12

Barium sulfide, BaS 7 8 Barium tin oxide, BaSn03 3m 11

Barium titanium oxide, BaTi03 3 45

Barium titanium silicate (fresnoite),

Ba 2 TiSi 2 0 8 9m 14

Barium tungsten oxide, BaW04 7 9 Barium tungsten oxide, Ba 2 WOs 12m 14

Barium vanadium oxide, Ba3(V04 ) 2.. 14m 10

Barium zirconium oxide, BaZrC>3 .... 5 8 Beryllium, alpha, Be 9m 64

Beryllium aluminum oxide

(chrysoberyl) , BeAl 2 0 4 9 10

Beryllium aluminum silicate, beryl,

Be 3Al 2 (Si03 ) 6 9 13

Beryllium calcium oxide,

Bei7Ca 120 2 9 7m 89

Beryllium chromium oxide, BeCr2 0 4 10 12

Beryllium cobalt, BeCo 5m 62

Beryllium germanium oxide, Be 2 Ge04 10 13

Beryllium lanthanum oxide, Be 2 La 2 05 9m 65

Beryllium niobium, Be2 Nb 7m 92

Beryllium oxide (bromellite) , BeO 1 36

Beryllium palladium, BePd 5m 62

Beryllium silicate, phenakite,

Be 2 Si04 8 11

Beryllium sulfate, BeS04 15m 20

Bismuth, Bi 3 20

Bismuth bromide oxide, BiOBr 8 14

Bismuth cerium, BiCe 4m 46

Bismuth chloride oxide (bismoclite)

,

BiOCl 4 54

Bismuth dysprosium, BiDy 4m 47

Bismuth erbium, BiEr 4m 47

Bismuth fluoride, BiF3 lm 7 Bismuth holmium, BiHo 4m 48

Bismuth(III) iodide, Bil 3 6 20

Bismuth iodide oxide, BiOI 9 16

Bismuth lanthanum, BiLa 4m 48

Bismuth neodymium, BiNd 4m 49

Bismuth oxide (bismite), a-Bi 2 0 3 .. 3m 16

Vol. or

Sec. Page

Bismuth phosphate, BiP04 (monoclinic) 3m 11

Bismuth phosphate, BiP04 (trigonal) 3m 13

Bismuth praseodymium, BiPr 4m 49

Bismuth sulfide (bismuthinite)

,

Bi2 S 3 5m 13

Bismuth telluride, BiTe 4m 50

Bismuth telluride (tellurobismuthite), Bi 2 Te3 3m 16

Bismuth vanadium oxide, low form,

BiV04 (tetragonal) 3m 14

Bismuth vanadium oxide, high form,

BiV04 (monoclinic) 3m 14

Boron oxide, B 2 03, phase 1 10m 70

Cadmium, Cd 3 10

Cadmium ammine chloride,

Cd(NH3 ) 2 Cl 2 10m 14

Cadmium bromide, CdBr29 17

Cadmium bromide chloride, CdBrCl .. 11m 15

Cadmium carbonate (otavite), CdC03 7 11

Cadmium cerium, CdCe 5m 63

Cadmium chlorate hydrate,

Cd(C104 ) 2 -6H 2 0 3m 19

Cadmium chloride, CdCl 2 9 18

Cadmium chromium oxide, CdCr 2 0 4 ... 5m 16

Cadmium copper, Cd 8 Cu 5 11m 81

Cadmium cyanide, Cd(CN) 2 2m 8

Cadmium fluoride, CdF2 10m 15

Cadmium iron oxide, CdFe 2 0 4 9m 16

Cadmium lanthanum, CdLa 5m 63

Cadmium manganese oxide, CdMn2 0 4

.. 10m 16

Cadmium molybdenum oxide, CdMo04 .. 6 21

Cadmium nitrate hydrate,

Cd(N03 ) 2 -4H2 0 7m 93

Cadmium oxide, CdO 2 27

Cadmium oxide, CdO (ref. standard) 8m 2 Cadmium praseodymium, CdPr 5m 64

Cadmium selenide (cadmoselite)

,

CdSe (hexagonal) 7 12

Cadmium silicate, Cd 2 Si04 13m 19

Cadmium silicate, Cd3Si0 5 13m 20

Cadmium sulfate, CdS04 3m 20

Cadmium sulfate hydrate,

3CdS04 -8H2 0 6m 8 Cadmium sulfate hydrate, CdS04 -H 2 0 6m 10

Cadmium sulfide (greenockite) , CdS 4 15

Cadmium telluride, CdTe 3m 21

Cadmium titanium oxide, CdTi03 .... 15m 21

Cadmium tungsten oxide, CdW04 2m 8 Calcium, Ca 9m 68

Calcium aluminum germanium oxide,

Ca 3Al 2 (Ge0 4 ) 3 10 15

Calcium aluminum hydroxide,

Ca 3Al 2 (0H) 12 11m 16

Calcium aluminum oxide, Ca 3Al 2 0e .. 5 10

Calcium aluminum oxide (mayenite),

Ca 12Al 140 33 9 20

Calcium aluminum sulfate hydrate

(ettringite) , Ca 6Al 2 S 30 18 -31H2 0 .. 8 3 Calcium borate, CaB2 0 4 15m 136

Calcium bromide, CaBr2 11m 70

Calcium bromide hydrate, CaBr2 *6H2 0 8 15

Calcium carbonate (aragonite),

CaC03 (orthorhombic) 3 53

Calcium carbonate (aragonite)

,

CaC03 (orthorhombic,

calculated pattern) 14m 44

Calcium carbonate (calcite),

CaC03 (hexagonal) 2 51
Vol. or

Sec.

Calcium chloride (hydrophilite)

,

CaCl2 11m

Calcium chloride fluoride, CaCIF .. 10m

Calcium chloride hydrate,

CaCl 2 -4H2 0 11m

Calcium chloride hydrate

(antarcticite) , CaCl2 *6H2 0 12m

Calcium chromium germanium oxide,

Ca 3 Cr 2 (Ge0 4 )3 10

Calcium chromium oxide (chromatite)

,

CaCr04 7 Calcium chromium oxide, Ca 3 (Cr0 4 ) 2 15m

Calcium chromium silicate

(uvarovite) , Ca 3 Cr2 (Si04 ) 3 10

Calcium fluoride (fluorite), CaF2.. 1 Calcium fluoride phosphate

(fluorapatite) , Ca 5F(P04 ) 3 3m

Calcium fluoride phosphate hydrate,

CaFP03 -2H20 15m

Calcium gallium germanium oxide,

Ca 3 Ga 2 (Ge0 4 ) 3 10

Calcium hydrogen phosphate hydrate,

Ca 8H2 (P0 4 ) 6 -5H20 13m

Calcium hydroxide (portlandite)

,

Ca(0H) 2 1 Calcium iodate (lautarite)

,

Ca(I03 ) 2 14m

Calcium iodate hydrate,

Ca(I03 ) 2 -6H2 0 14m

Calcium iron germanium oxide,

Ca 3Fe2 (Ge0 4 ) 3 10

Calcium iron silicate (andradite)

,

Ca 3Fe 2 Si 30 12 9 Calcium iron silicate

hydroxide, julgoldite,

Ca 2Fe 3Si 30 10 (0H,0) 2 (0H) 2 10m

Calcium lead nitrate,

Ca -33Pb >67 (N0 3 ) 2 12m

Calcium lead nitrate,

Ca. 67 Pb. 33 (N03 ) 2 12m

Calcium magnesium silicate

(diopside), CaMg(Si03 ) 2 5m

Calcium molybdenum oxide

(powellite), CaMo04

6 Calcium nitrate, Ca(N03 ) 2

7 Calcium oxide (lime), CaO 1 Calcium oxide (lime), CaO

(calculated pattern) 14m

Calcium oxide phosphate, Ca 40(P04 ) 2 12m

Calcium phosphate, B-Ca 2 P20 7 7m

Calcium platinum oxide, Ca 4Pt0g ... 10m

Calcium selenide, CaSe 5m

Calcium strontium nitrate,

Ca. 33Sr #67 (N0 3 ) 2 12m

Calcium strontium nitrate,

Ca >67 Sr. 33 (N03 ) 2 12m

Calcium sulfate (anhydrite) , CaS04 4 Calcium sulfide (oldhamite) , CaS . . 7 Calcium telluride, CaTe 4m

Calcium titanium oxide

(perovskite) , CaTi03 9m

Calcium tungsten oxide, Ca 3WC<6 .... 9m

Calcium tungsten oxide, scheelite,

CaW04 6

Carbon, diamond, C 2 Cerium arsenate, CeAs04 4m

Cerium(III) chloride, CeCl 3 lm

Cerium cobalt, CeCo 2 13m

Cerium cobalt, Ce 24 Co 11 13m

Vol. or Page Sec. Page

fpri nm rnnnpr* PpPii/* 7m

18 CeriumfHI 1 fluoride CeFo 8 17 17 Cerium gallium, CeGs.2 • 13m 54

Cerium inagn.es ium CeMg 5m 65

73 fpri i lm ma pnpc i nm PpMoi 13m 56

fpri nm n H rlrpl PpWi _ 1 3m JO

16 Cerium niobium titsniuin oxide

( ap<:rhvni tpl PpNT^TS Jul 16 PpT"! nm n"it"T""i Hp PpN 4ro si PpwClr"iXnmLull f\ TV± V J

1 nvi \J A. _L Hp"X <3 I^LLl rpriloaniL-L X fp) <— f fpO« , OCV/2 I 56

13 Ppn nm nhnQnhi Hp PpP 4ro 52

22 Cerium thallium CeTl 13m 59

fpnnm thallium CeTl n 13m 60

17 Cerium thallium CpoTl 13m 61

69 Pprinmf VjC X TTT 1 v^nflHi um nvi Hp PpVO a J. Lull \ J. ± ± J V G IIu U X Hill UA 1UC , lit vu^ lm g Ppyiiim 7i nr Pp Zn 5m 65

22 Pp

t

i l lm 7i tip Pp7n« 14m 50

PpTiiim 7"i tip Pp7rif- 14m 53

24 PpT"inm 7i nr fpr.7ri , i 14m jj

Pp qO "i1 nm'till aG 1X nm~i Uill X ILn iLull im enO LI 1_L fai_ CI i"i— p\ hLIvHy rpJ_ O t"^ p , 18 CsAl(S04 )2*12H20 . 6 25

Cesium antimony fluoride, CsSbFg .

.

4m 9 21 fpQi i_ D i. nmLU1I hpUC 1irul 1 i" nm "FlnrtfiHp P qRpT' J 1 J L Lull IXU-Ut 1UC ^ LiOUCl 2 9m 69

Pp^ium hn rnn f 1 no ri Hp P i 8 22

58 Ppciiim hrnmfltp PqRt~0 n 8 18

Ppcinm hrftmi Hp PcRv 3 49

12 Ces ium cadmium bromide , CsCdBr3

i hpyaonnal i 10m 20

13 Cesium cadmium chloride , CsCdCl3

1 hpya onna 1 1 5m 19

19 fpQi liCDInmLull Lai.L ral n1 nmUlll phi \-IllUovi1 i.UC Hp C ^.(* nC~\ n

j LObabl^ . • • 5m 21

bCol Lull LalLl LU11 1 lUUl 1UC -

( LoLdl O • • • • 8m

22 Cesium calcium sulfate,

CsoCao ( SO a } o 7m 12

P\-> pci L. b x nmLull rpn' LCL1nmLull rhLH1U1 1 hti1UCHp Pq^PpPI/* ^ OoyvdviXg • • 14m 58

7? PpGllim phi AT3TP pQplPlrt 8 20

PpQiiim VjCOX Lull rhl L. Ill fiTflfp U L a tC PcPl O j

, Li J wl \J ^ , 44 ( o y* t" h nrhfimh S p 1 lm 10

Ppci 1 1 m phlor"iHp PcPI 2 44

UU \j^Z fpciO XnmLull rhrnmi L- LI, J. UUIl nmLull ovi VJ A XUCHp , C^i^CttOm L o ^ b 1 U ^ * • * 3m 25

Cesium chromium sulfate hydrate,

1 7 J. / 8 21

Ceqinm cohaltfTT^ chloride CsCoClo 6ro 11

PpQiiim UCDi Ulll pnnal LUUOX1"L rhl LUiUlnn'± HpU C P^<-.PnPl *

j boyljUwl^ • • 11m 19

14 Cesium copper(II) chloride, CsCuCl3 5m 22

HO Pp<3"iiim bC jl Ulll rnnnpr bUULICi rhl LlilvLnriHitHp P<?r,PiiP1 aj uOVb UVJ X Q • • 11m 20

fpci bCDllLull lm POD L V UTIP |JC T"L cill OUXXCll.<_ f afp hLIVULU vH Ta 1" P j 49 CsoCufSO^ lo *6HoO 7m 14

1 7 Cesium fluoride CsF 3m 26

QS7J Cesium gallium sulfate hydrate,

1XOft P<;fia CSO^ U • 1 ?HoO 8 23

OH fpci I^COlLUII urn oprni/iTi iiim flnnTiHp P^o PpF/> B Xlllct iXX 1 Illl X XUV_/J_ 1UL , \j O V *- Q 5 17 PpQiiim iPiHarp PqT0« 15m 26

Ppci nm i rtf]i f^t* PcT 4 47

fpc "i nm i ndi'np h i*nmi Hp P^ToRt* 7m 103

A£ Ppq UCijli liUlllm inHinp £ UU 1 LIL phlr>T"iHp L 1 Ub , P^TPl/* Vj O J- X y • • • • 3 50

Dj Pp^iiim O J. Mill iron X X KJ IX rhl L t ! X on' \J L XdpU•— hvdrate LI y U l C! l_

,

"I ^ Cc:oFpC1 c «HoO 14m 14

Jso\J Cesium iron sulfate hydrate

,

P (SO a 1 o -^HoO 7m 16

1 7 Cesium iron sulfate hydrate

,

1 Q fcFpfQn, i ^ • 1 ?H«0 6 28

foci nm lpaHfTTl rhl or

i

Hp PqPhPl

o

ZJ I T pr T*a cnn a 1 1 5m 24

D fpcinm IpaH f 1 linn Hp P^PhT'o 8m 26

Oo fpci nm 1 "i t" h "i nm prtha 1 LiC a x lull XX L-llX uiii luuoi1"i. pva \_jrauxu^ n i Hp , g CsLiCo(CN) 6 10m 79

50 Cesium lithium fluoride, CsLiF2 ... 7m 105

51

186
Vol. or

Sec. Page

Cesium magnesium chromium oxide,

Cs 2 Mg2 (Cr04 )3 8m 27

Cesium magnesium chromium oxide

hydrate, Cs 2Mg(Cr04 ) 2 -6H2 0 8m 29

Cesium magnesium sulfate hydrate,

Cs 2Mg(S04 ) 2 -6H2 0 7m 18

Cesium manganese fluoride, CsMnF3 10m 21

Cesium manganese sulfate hydrate,

Cs 2 Mn(S04 ) 2 -6H20 7m 20

Cesium mercury chloride, CsHgCl3 .. 7m 22

Cesium nickel(II) chloride, CsNiCl 3 6m 12

Cesium nickel sulfate hydrate,

Cs 2 Ni(S04 ) 2 -6H20 7m 23

Cesium nitrate, CsN03

9 25

Cesium osmium(IV) bromide, Cs 2 0sBre 2m 10

Cesium osmium chloride, Cs 2 0sCl 6 •• 2m 11

Cesium platinum bromide, Cs 2 PtBre 8 19

Cesium platinum chloride, Cs 2 PtCl 6 5 14

Cesium platinum fluoride, Cs 2 PtF6 6 27

Cesium selenium bromide, Cs 2 SeBr6 8 20

Cesium silicon fluoride, Cs 2 SiF6 5 19

Cesium strontium chloride, CsSrCl 3 6m 13

Cesium sulfate, Cs 2 S0 4

7 17 Cesium tellurium bromide, Cs 2 TeBr6 9 24

Cesium tin chloride, Cs 2 SnCl 6 5 16

Cesium vanadium sulfate hydrate,

CsV(S04 ) 2 -12H20 lm 11

Cesium zinc sulfate hydrate,

Cs 2 Zn(S04 ) 2 -6H2 0 7m 25

Chromium, Cr 5 20

Chromium chloride, CrCl 2 11m 77 Chromium cobalt niobium, CoCrNb ... 15m 140

Chromium cobalt silicide,

Co 9 Cr 15Si 6 14m 62

Chromium cobalt tantalum, CoCrTa .. 15m 142

Chromium fluoride, CrF2 10m 81

Chromium fluoride, Cr 2F 5 7m 108

Chromium(III) fluoride hydrate,

CrF3 -3H2 0 5m 25

Chromium iridium, Cr 3 Ir 6m 14

Chromium(III) oxide, Cr 2 0 3 5 22

Chromium phosphate, a-CrP04 2m 12

Chromium phosphate, B-CrP04 9 26

Chromium phosphate hydrate,

CrP04 -6H2 0 15m 27

Chromium rhodium, Cr 3Rh 6m 15

Chromium silicide, Cr 3Si 6 29

Cobalt, Co (cubic) 4m 10

Cobalt aluminum oxide, CoAl 2 0 4 .... 9 27

Cobalt ammine iodide, Co(NH3 )gl3 •• 10m 83

Cobalt antimony oxide, CoSb 2 06 .... 5m 26

Cobalt arsenide, CoAs 2 4m 10

Cobalt arsenide (skutterudite)

,

CoAs 3 10 21

Cobalt borate, Co 3 (B0 3 ) 2 12m 20

Cobalt bromide hydrate, CoBr 2 *6H2 0 12m 21

Cobalt(II) carbonate (sphaerocobaltite) , CoC03 10 24

Cobalt chlorate hydrate, Co(C104 ) 2 -6H2 0 3m 28

Cobalt chloride hydrate, CoCl 2 -2H2 0 11m 22

Cobalt chloride hydrate, CoCl 2 -6H 2 0 11m 23

Cobalt chromium oxide, CoCr2 0 4 .... 9m 21

Cobalt copper tin, CoCu2 Sn 14m 64

Cobalt dysprosium, Co 2 Dy 13m 63

Cobalt erbium, Co 2 Er 13m 64

Cobalt erbium, Co 7 Er2 13m 65

Cobalt fluoride, CoF2 10m 85

Cobalt fluoride hydrate, CoF2 -4H 2 0 11m 24

Cobalt gadolinium, CoGd3 13m 68

Vol. or

Cobalt gadolinium, Co 2 Gd

Cobalt gadolinium, Co 7 Gd2 Cobalt gallium hafnium, Co 2 GaHf . .

.

Cobalt gallium manganese, Co 2 GaMn

Cobalt gallium niobium,

Cox.5Gao.5Nb

Cobalt gallium niobium, Co 2 GaNb . .

.

Cobalt gallium oxide, CoGa 2 04 Cobalt gallium tantalum,

C01.5Gao.5Ta

Cobalt gallium tantalum, Co 2 GaTa

Cobalt gallium titanium, Co 2 GaTi .

.

Cobalt gallium vanadium, Co 2 GaV . .

.

Cobalt germanium, Co 3 Ge 2 Cobalt germanium, Co 5 Ge 7 Cobalt germanium hafnium,

Co 16 Ge 7 Hf6 Cobalt germanium manganese,

Co 2 GeMn

Cobalt germanium niobium,

COi.5Geo.5Nb

Cobalt germanium niobium,

Coi 6Ge 7 Nb 6 Cobalt germanium oxide, Co 2 Ge04 ... Cobalt germanium tantalum,

C01.5Geo.5Ta

Cobalt germanium tantalum,

Coi 6Ge 7 Ta 6 Cobalt germanium titanium, Co 2 GeTi

Cobalt hafnium tin, Co 2 HfSn

Cobalt holmium, Co 2 Ho

Cobalt holmium, Co 92Hoi 2 Cobalt hydroxide, B-Co(0H) 2 Cobalt indium, CoIn3 Cobalt iodide, CoI 2 Cobalt iron arsenide

(saf f lorite) , CoFeAs 4 Cobalt iron oxide, CoFe 2 0 4 Cobalt iron sulfide, Co 8FeS 8 Cobalt iron vanadium,

Co 4 . 35Fei 3 . 47Vi 218

Cobalt lanthanum, CoLa 3 Cobalt lutetium, Co 2 Lu

Cobalt magnesium, Co 2 Mg

Cobalt manganese silicide, Co 2 MnSi

Cobalt mercury thiocyanate,

Co[Hg(CNS) 4 ] Cobalt molybdenum, Co 2 Mo

Cobalt molybdenum, Co 2 Mo 3 Cobalt molybdenum, Co 7 Mo 6 Cobalt molybdenum silicide,

Co 3Mo 2 Si

Cobalt neodymium, Co 2Nd

Cobalt nickel tin,

Co. 75Ni. 75 Sn. 75

Cobalt niobium silicide, Co 3Nb 4 Si 7 Cobalt niobium tin, Co 2NbSn

Cobalt nitrate hydrate,

a-Co(N03 ) 2 -6H20

Cobalt(II) oxide, CoO

Cobalt(II,HI) oxide, Co 30 4 Cobalt phosphate, Co(P03 ) 2 Cobalt phosphide, CoP

Cobalt phosphide, CoP3 Cobalt platinum, CoPt (disordered)

Cobalt platinum, CoPt (ordered) . .

.

Cobalt platinum, CoPt 3 (disordered)

Cobalt platinum, CoPt3 (ordered)...

Sec. •Page

13m 71

13m 72

14m 65

13m 75

15m 144

14m 66

10 27

15m 146

13m 76

13m 77 13m 78

14m 67

15m 148

14m 69

13m 79

15m 150

14m 71

10 27

15m 152

14m 73

13m 80

14m 75

14m 76

15m 154

15m 29

13m 81

4m 52

10 28

9m 22

14m 77

14m 79

13m 83

13m 86

15m 156

14m 81

2m 13

14m 82

15m 158

15m 160

15m 162

13m 87

13m 88

15m 164

15m 166

12m 22

9 28

9 29

13m 23

14m 83

14m 85

15m 167

15m 168

15m 169

15m 170

187
Vol. or

Sec. Page

Cobalt plutonium, CoPu2 14m 87

Cobalt plutonium, C0PU3 15m 171

Cobalt plutonium, CoPu6 14m 89

14m 91

Cobalt plutonium, Co 3Pu 14m 92

Cobalt plutonium, Co 17 Pu2 14m 94

Cobalt praseodymium, Co 2 Pr 14m 97

Cobalt rhodium sulfide, Co 8RhS 8 .... 14m 98

Cobalt ruthenium sulfide, Co 8RuSg.. 14m 100

Cobalt samarium, Co 2 Sm 15m 173

Cobalt samarium, Co 5 Sm 13m 90

Cobalt silicate, Co 2 Si04 (orthorhombic) 4m 11 Cobalt silicon fluoride hydrate,

CoSiF6 -6H20 3m 27

Cobalt sulfate, B-CoS04 2m 14

Cobalt tantalum silicide,

Co 16Ta 6 Si 7 14m 102

Cobalt thorium, Co 17 Th2 12m 64

Cobalt tin, Co3Sn2 13m 92

Cobalt tin oxide, Co 2 Sn04 15m 30

Cobalt tin vanadium, Co 2 SnV 15m 174

Cobalt tin zirconium, Co 2 SnZr 15m 175

Cobalt titanium oxide, CoTi03 4m 13

Cobalt titanium silicide,

Co i6Ti6si 7 14m 104

Cobalt tungsten oxide, C0WO4 4m 13

Cobalt vanadium silicide, Co 2 VSi .. 15m 176

Copper, Cu 1 15

Copper ammine selenate,

10m 87

Copper ammine sulfate hydrate,

Cu(NH3 ) 4 S0 4 *H2 0 10m 90

Copper antimony oxide, CuSb 2 0e .... 5m 27

Copper(I) bromide, CuBr 4 36

Copper(I) chloride (nantokite),

CuCl 4 35

Copper fluoride hydrate, CuF2 -2H 2 0 11m 25

Copper hydrogen phosphite hydrate,

CuHP03 -2H2 0 11m 83

Copper hydroxide carbonate,

azurite, Cu3 (0H) 2 (C0 3 ) 2 10 30

Copper hydroxide carbonate

(malachite), Cu 2 (0H) 2 C0 3 10 31

Copper(I) iodide (marshite) , Cul .. 4 38

Copper(I) oxide (cuprite), Cu2 0 ... 2 23

Copper(II) oxide (tenorite) , CuO .. 1 49

Copper phosphate, Cu(P03 ) 2 14m 15

Copper phosphate, a-Cu2 P 2 0 7 7m 113

Copper sulfate (chalcocyanite)

,

CuS04 3m 29

Copper(II) sulfide (covellite) , CuS 4 13

Copper uranium oxide, CuU04 10m 93

Dysprosium arsenate, DyAs04 3m 30

Dysprosium arsenide, DyAs 4m 53

Dysprosium gallium oxide,

Dy3Ga 50 12 2m 15

5m 66

4m 53

Dysprosium oxide, Dy2 03 9 30

Dysprosium silver, DyAg 5m 66

Dysprosium telluride, DyTe 4m 54

Dysprosium vanadium oxide, DyV04 .. 4m 15

3m 31

Erbium arsenide, ErAs 4m 54

Erbium gallium oxide, Er 3 Ga 5 0 12 ... lm 12

Erbium manganese oxide, ErMn03 .... 2m 16

Erbium nitride, ErN 4m 55

00 ZD

1

Vol. or

Sec. Page

Erbium phosphate, ErP04 9 31

Erbium silver, ErAg 5m 67

Erbium telluride, ErTe 4m 55

Erbium vanadium oxide, ErV04 5m 29

Europium arsenate, EuAs04 3m 32

Europium(III) chloride, EuCl 3 lm 13

Europium chloride oxide, EuOCl .... lm 13

Europium gallium oxide,

Eu3 Ga 5 0 12 2m 17 Europium nitride, EuN 4m 56

Europium oxide, EuO 4m 56

Europium phosphate, EuP04 11m 26

Europium(III) vanadium oxide, EuV04 4m 16

Gadolinium arsenate, GdAs04 4m 17 Gadolinium arsenide, GdAs 4m 57

Gadolinium chloride hydrate,

GdCl 3 -6H2 0 7m 118

Gadolinium chloride oxide, GdOCl .. lm 17

Gadolinium fluoride, GdF 3 lm 14

Gadolinium gallium oxide,

Gd3 Ga 5 0 12 2m 18

Gadolinium indium, Gdln 5m 67

Gadolinium nitride, GdN 4m 57

Gadolinium oxide, Gd 2 0 3 lm 16

Gadolinium silver, GdAg 6m 87

Gadolinium titanium oxide,

Gd 2 Ti0 5 8m 32

Gadolinium vanadium oxide, GdV04 .. 5m 30

Gallium, Ga 2 9 Gallium arsenide, GaAs 3m 33

Gallium lutetium oxide, Ga 5Lu30 12 2m 22

Gallium magnesium, Ga 2 Mg 12m 48

Gallium magnesium, Ga 5Mg2 12m 51

Gallium neodymium oxide, Ga 5Nd30 12 lm 34

Gallium oxide, a-Ga 2 03 4 25

Gallium phosphate (a-quartz type),

GaP04

8 27

Gallium phosphate hydrate,

GaP0 4 -2H2 0 8m 34

Gallium samarium oxide, Ga 5 Sm30 12 lm 42

Gallium ytterbium oxide, Ga 5Yb 30 12 lm 49

Gallium yttrium oxide, Ga 5 Y30 12 ... lm 50

Germanium, Ge 1 18

Germanium iodide, Gel 2 4m 58

Germanium(IV) iodide, Gel 45 25

Germanium oxide, Ge02 (hexagonal)

(low form) 1 51

Germanium oxide, Ge02 (tetragonal) (high form) 8 28

Gold, Au 1 33

Gold(I) cyanide, AuCN 10 33

Gold holmium, AuHo 5m 68

Gold magnesium, AuMg 6m 83

Gold niobium, AuNb3 6m 16

Gold potassium cyanide, AuK(CN) 2

.. 8m 36

Gold tin, AuSn 7 19

Gold titanium, AuTi 3 6m 17 Gold vanadium, AuV3 6m 18

Hafnium, Hf 3 18

Holmium arsenate, HoAs04 3m 34

Holmium fluoride, HoF3 10m 23

Holmium nitride, HoN 4m 58

Holmium oxide, Ho 2 03

9 32

Holmium selenide, HoSe 4m 59

Holmium silver, HoAg 5m 68

Holmium vanadium oxide, HoV04 4m 18

Hydrogen amidosulfate , H2 NS03H 7 54

Hydrogen arsenate, H5As 3 0 10 7m 84

Hydrogen borate, B-HB02 (monoclinic) 9m 71 88
Vol. or

Sec. Page

Hydrogen borate (metaborite)

,

HB02 (cubic) 4m 27

Hydrogen iodate, HI03 5 28

Hydrogen iodate, HIsOg 8m 104

Hydrogen phosphate hydrate,

H3P04 -0.5H20 12m 56

Hydrogen tellurate, H6Te06 12m 34

Indium, In 3 12

Indium arsenide, InAs 3m 35

Indium oxide, In2 03 5 26

Indium phosphate, InP04 8 29

Indium sulfide, In2 S3 11m 30

Iodine, I 2 3 16

Iridium, Ir 4 9 Iridium niobium, IrNb3 6m 19

Iridium oxide, Ir02 4m 19

Iridium titanium, IrTi 3 6m 20

Iridium vanadium, IrV3 6m 21

Iron, a-Fe 4 3

Iron arsenide, FeAs lm 19

Iron arsenide (loellingite) , FeAs 2 10 34

Iron bromide, FeBr2 4m 59

Iron carbonate, siderite, FeC03 ... 15m 32

Iron chloride hydrate, FeCl 2 -2H2 0 11m 32

Iron fluoride hydrate, FeF2 -4H2 0 11m 90

Iron hydroxide sulfate hydrate,

butlerite, Fe(0H)S04 -2H2 0 10m 95

Iron iodide, Fel 2 4m 60

Iron(II,III) oxide (magnetite),

Fe304 5m 31

Iron phosphate, FeP04 15m 33

Iron sulfate hydrate (melanterite)

,

FeS04 -7H2 0 8m 38

Iron sulfide (pyrite), FeS 2 5 29

Iron thorium, Fe 17Th2 12m 67

Iron titanium oxide (ilmenite),

FeTi03 15m 34

Lanthanum arsenate, LaAs04 3m 36

Lanthanum arsenide, LaAs 4m 60

Lanthanum borate, LaB03 lm 20

Lanthanum chloride, LaCl3 lm 20

Lanthanum chloride oxide, LaOCl ... 7 22

Lanthanum fluoride, LaF3 7 21

Lanthanum magnesium, LaMg 5m 69

Lanthanum niobium titanium oxide,

LaNbTi06 3m 37

Lanthanum nitrate hydrate,

La(N03 ) 3 -6H20 8m 40

Lanthanum nitride, LaN 4m 61

Lanthanum oxide, La 2 0 3 3 33

Lanthanum phosphide, LaP 5m 69

Lanthanum selenide, LaSe 4m 61

Lanthanum titanium oxide, La 2 Ti 2 0 7 15m 35

Lanthanum zinc, LaZn 5m 70

Lead, Pb 1 34

Lead borate, PbB4 0 7 4m 19

Lead bromide, PbBr2 2 47

Lead bromide chloride, PbBrCl 11m 33

Lead bromide fluoride, PbBrF 10m 25

Lead bromide oxide, Pb 30 2 Br2 5m 32

Lead carbonate (cerussite), PbC03 2 56

Lead chloride (cotunnite), PbCl2 12m 23

Lead chloride fluoride (matlockite)

,

PbCIF 13m 25

Lead chromium oxide, Pb 2 Cr0 5 14m 16

Lead fluoride, 0f-PbF2 (orthorhombic) 5 31

Lead fluoride, p-PbF2 (cubic) 5 33

Lead fluoride iodide, PbFI 10m 26

Vol. or

Sec. Page

Lead hydrogen arsenate (schultenite)

,

PbHAs04 14m 18

Lead hydrogen phosphate, PbHP04 .... 15m 37

Lead hydroxide phosphate,

Pb 5 (P0 4 ) 30H 8 33

Lead(II) iodide, Pbl 2 5 34

Lead molybdenum oxide (wulfenite)

,

PbMo04 7 23

Lead nitrate, Pb(N03 ) 2 5 36

Lead oxide (litharge), PbO (red,

tetragonal) 2 30

Lead oxide (massicot), PbO (yellow,

orthorhombic) 2 32

Lead(II,III) oxide (minium), Pb 304 8 32

Lead oxide sulfate, Pb 5 0 5 S04 10m 27

Lead selenide (clausthalite) , PbSe 5 38

Lead strontium nitrate,

Pb. 3 3Sr >67 (N03 ) 2 12m 53

Lead strontium nitrate,

Pb.67Sr. 33 (N0 3 ) 2 12m 53

Lead sulfate (anglesite) , PbS04 ... 3 67

Lead sulfide (galena), PbS 2 18

Lead tin oxide, Pb 2 Sn04 10m 29

Lead titanium oxide (macedonite)

,

PbTi03 5 39

Lead tungsten oxide (stolzite)

,

PbW04 (tetragonal) 5m 34

Lead uranium oxide, Pb 3U06 8m 109

Lithium aluminum fluoride,

ot-Li 3AlF6 8m 111

Lithium arsenate, Li 3As04 2m 19

Lithium azide, LiN3 8m 113

Lithium barium fluoride, LiBaF3

... 5m 35

Lithium beryllium fluoride, Li 2 BeF4 7m 126

Lithium borate, Li 2 B 40 7 8m 114

Lithium bromide, LiBr 4 30

Lithium carbonate, Li 2 C03 8m 42

Lithium chlorate hydrate,

LiC104 -3H20 8 34

Lithium chloride, LiCl 1 62

Lithium fluoride, LiF 1 61

Lithium gallium oxide, LiGa02 10m 31

Lithium hydroxide hydrate, LiOH>H20 11m 92

Lithium iodate, LiI03 (hexagonal) 7 26

Lithium iodate, LiI03 (tetragonal) 10m 33

Lithium molybdenum oxide, Li 2 Mo04 (trigonal) lm 23

Lithium niobium oxide, LiNb03 6m 22

Lithium nitrate, LiN03 7 27

Lithium oxide, Li 20 lm 25

Lithium phosphate hydrate,

Li 3P 30 9 -3H20 2m 20

Lithium phosphate, low form

(lithiophosphate) , Li3P04 4m 21

Lithium phosphate, high form,

Li 3 P0 4 3m 39

Lithium potassium sulfate, KLiS04 3m 43

Lithium rubidium fluoride, LiRbF2 7m 128

Lithium selenide, Li 2 Se 10m 100

Lithium silicate, Li 2 Si03 14m 19

Lithium silver bromide,

Li.2Ag.gBr 12m 55

Lithium silver bromide,

Li 4Ag. 6Br 12m 55

Lithium silver bromide,

Li. 6Ag. 4 Br 12m 55

Lithium silver bromide,

Li >8Ag 2 Br 12m 55
Vol. or

Sec. Page

Lithium sodium aluminum fluoride,

cryolithionite , Li3Na 3Al2F 12 9m 23

Lithium sodium sulfate, LiNaS04 ... 6m 24

Lithium sulfate, Li 2 S0 4 6m 26

Lithium sulfate hydrate,

Li 2 S04 -H2 0 4m 22

Lithium sulfide, Li 2 S 10m 101

Lithium tantalum oxide, LiTa03 14m 20

Lithium telluride, Li 2 Te 10m 102

Lithium tungsten oxide, Li 2 W0 4 (trigonal) lm 25

Lithium tungsten oxide hydrate,

Li 2 W04 -0.5H 2 0 2m 20

Lithium uranium fluoride, LiUF5 ... 7m 131

Lutetium arsenate, LuAs04 5m 36

Lutetium manganese oxide, LuMn03 .. 2m 23

Lutetium nitride, LuN 4m 62

Lutetium oxide, Lu 2 0 3 lm 27

Lutetium vanadium oxide, LuV04 .... 5m 37

Magnesium, Mg 1 10

Magnesium aluminum oxide (spinel),

MgAl204 9m 25

Magnesium aluminum silicate (low

cordierite), Mg2 Al 4 Si 5 0 18 (orthorhombic) lm 28

Magnesium aluminum silicate

(indialite) Mg2 Al 4 Si 5 0 18 (hexagonal) lm 29

Magnesium aluminum silicate

(pyrope), Mg3Al 2 (Si0 4 ) 2 4m 24

Magnesium borate, Mg2 B 2 0 5 (triclinic) 4m 25

Magnesium bromide, MgBr2 4m 62

Magnesium bromide hydrate,

MgBr 2 -6H2 0 11m 35

Magnesium carbonate (magnesite)

,

MgC03 7 28

Magnesium cerium nitrate hydrate,

Mg3 Ce 2 (N0 3 ) 12 -24H2 0 10 20

Magnesium chlorate hydrate,

Mg(C104 ) 2 -6H2 0 7m 30

Magnesium chloride (chloromagnesite), MgCl 2 11m 94

Magnesium chloride hydrate,

MgCl 2 -12H2 0 7m 135

Magnesium chloride hydrate

(bischofite) , MgCl 2 -6H2 0 11m 37

Magnesium chromium oxide

(magnesiochromite) , MgCr2 0 4

9 34

Magnesium chromium oxide hydrate,

MgCr04 -5H2 0 15m 39

Magnesium fluoride (sellaite), MgF2 4 33

Magnesium fluoride silicate

(humite), Mg 7 F 2 Si 30 12 lm 30

Magnesium fluoride silicate

(norbergite) , Mg3F 2 Si04 10 39

Magnesium gallium oxide, MgGa 2 0 4.. 10 36

Magnesium germanium oxide,

Mg2 Ge04 (cubic) 10 37

Magnesium germanium oxide,

Mg2 Ge04 (orthorhombic) 10 38

Magnesium hydrogen phosphate

hydrate, newberyite, MgHP04 -3H 2 0 7m 139

Magnesium hydroxide (brucite),

Mg(0H) 2 6 30

Magnesium iron hydroxide carbonate

hydrate, pyroaurite,

Mg6Fe 2 (0H) 16 C0 3 -4H 2 0 (rhomb.) 10m 104

Vol. or

Sec. Page

Magnesium iron hydroxide carbonate

hydrate, sjogrenite,

Mg6Fe 2 (0H) 16C0 3 -4H2 0, (hexag.) ... Magnesium lanthanum nitrate

hydrate, Mg3 La 2 (N0 3 ) 12 -24H2 0

Magnesium manganese oxide, MgMn2 0 4 Magnesium mercury, MgHg

Magnesium molybdenum oxide, MgMo04 Magnesium nickel oxide, MgNi02 .... Magnesium oxide (periclase), MgO .. Magnesium phosphate, Mg(P0 3 ) 2 Magnesium phosphate, a-Mg2 P 2 0 7 .... Magnesium selenide, MgSe

Magnesium selenite hydrate,

MgSe03 -6H2 0

Magnesium silicate, enstatite,

MgSi03

Magnesium silicate (forsterite)

,

Mg2Si04 Magnesium sulfate hydrate

(epsomite), MgS04 -7H2 0

Magnesium sulfide, MgS

Magnesium sulfite hydrate,

MgS03 -6H2 0

Magnesium tin, Mg2 Sn

Magnesium tin oxide, Mg2 Sn04 Magnesium titanium oxide

(geikielite) , MgTi03 Magnesium titanium oxide, Mg2 Ti04 Magnesium tungsten oxide, MgW04 ... Manganese, a-Mn

Manganese aluminum oxide (galaxite),

MnAl204 Manganese bromide, MnBr2 Manganese (II ) carbonate

(rhodochrosite) , MnC0 3 Manganese chloride (scacchite),

MnCl 2 Manganese chloride hydrate,

MnCl2 -2H2 0

Manganese chloride hydrate,

MnCl2 -4H2 0

Manganese cobalt oxide, MnCo 2 0 4 ... Manganese fluoride, MnF2 Manganese iodide, Mnl 2 Manganese iron oxide (jacobsite),

MnFe204 Manganese(II) oxide (manganosite)

,

MnO

Manganese oxide (hausmannite)

,

Mn304 Manganese oxide (bixbyite), a-Mn2 0 3 Manganese oxide (pyrolusite) , (3-Mn0 2 Manganese oxide hydroxide, groutite,

a-MnOOH

Manganese phosphate, Mn(P03 ) 2 Manganese phosphate, Mn2 P 2 0 7 Manganese selenide, MnSe

Manganese sulfide (alabandite)

,

a-MnS

Manganese titanium oxide

(pyrophanite) , MnTi0 3 Manganese(II) tungsten oxide

(huebnerite) , MnW04 Manganese vanadium oxide, Mn2 V2 0 7 Mercury amide chloride, HgNH2 Cl ... Mercury ammine chloride,

Hg(NH3 ) 2 Cl 2 Mercury bromate, Hg(Br03 ) 2

i rim 1lUo

±m 0 O £.£. lum jj

6m 84

7m 28

10m 36

1 37

13m 26

9m 73

5m 70

Qmom lio

6 32

1 Q Q OJ

7 30

7 ji

Qm zo

5 41

10m 37

5 43

12m 25

13m 27

7m 142

9 35

4m 63

7

onl

11m 38

9m 28

9m 30

10m 105

4m 0 J

9 36

CD

1lumAm JO

llm 95

10m 39

llm 97

14m 21

15m 41

1 A1U

4 ii

lom

2m 24

9m 75 10m 40

llm 39

10m 107

190
Vol. or

Sec. Page

Mercury bromide, HgBr2 10m 110

Mercury bromide, Hg2Br2 7 33

Mercury chloride, HgCl 2 13m 29

Mercury chloride (calomel),

Hg2 Cl 2 13m 30

Mercury chloride sulfide,

a-Hg3 Cl 2 S 2 8m 118

Mercury(II) cyanide, Hg(CN) 2 6 35

Mercury(II) fluoride, HgF2

2ra 25

Mercury(I) iodide, Hgl 4 49

Mercury(II) iodide, Hgl 2 (tetragonal) 7m 32

Mercury(II) oxide (montroydite) , HgO 9 39

Mercury(II) selenide (tiemannite)

,

HgSe 7 35

Mercury(II) sulfide (cinnabar),

HgS (hexagonal) 4 17

Mercury(II) sulfide (metacinnabar)

,

HgS (cubic) 4 21

Molybdenum, Mo 1 20

Molybdenum arsenide, Mo 2 As3 10m 115

Molybdenum osmium, M03OS 6m 28

Molybdenum oxide (molybdite), M0O3 3 30

Molybdenum sulfide (molybdenite),

MoS2 5 47

Neodymium arsenate, NdAs04 4m 28

Neodymium arsenide, NdAs 4m 64

Neodymium borate, NdBOg Ira 32

Neodymium chloride, NdCl3 lm 33

Neodymium chloride oxide, NdOCl.... 8 37

Neodymium fluoride, NdF3 8 36

Neodymium oxide, Nd2 03 4 26

Neodymium phosphate, NdP04 11m 40

Neodymium selenide, NdSe 5m 71

Neodymium silver, NdAg 5m 71

Neodymium vanadium oxide , NdV04 ... 4m 30

Neptunium nitride, NpN 4m 64

Nickel, Ni 1 13

Nickel aluminum oxide, NiAl 2 0 4 .... 9 42

Nickel arsenide (rammelsbergite)

,

NiAs 2 10 42

Nickel arsenic sulfide

(gersdorffite) , NiAsS lm 35

Nickel bromide, NiBr2 10m 119

Nickel(II) carbonate, NiC03 (trigonal) lm 36

Nickel chloride, NiCl 2 9m 81

Nickel chloride hydrate,

NiCl 2 -6H2 0 11m 42

Nickel fluoride, NiF2 10m 121

Nickel fluoride hydrate, NiF2 *4H20 11m 43

Nickel gallium oxide, NiGa 2 0 4 10 45

Nickel germanium oxide, Ni 2 Ge04... 9 43

Nickel iron oxide (trevorite),

NiFe 2 0 4 10 44

Nickel nitrate hydrate,

Ni(N03 ) 2 -6H2 0 12m 26

Nickel(II) oxide (bunsenite), NiO 1 47

Nickel phosphate, Ni(P03 ) 2 14m 22

Nickel phosphide, Ni 12 P 5 9m 83

Nickel silicon fluoride hydrate,

NiSiF6 -6H 2 0 8 38

Nickel sulfate, NiS04 2m 26

Nickel sulfate hydrate (retgersite)

,

NiS04 -6H2 0 7 36

Nickel sulfide, millerite, NiS .... lm 37

Nickel tungsten oxide, NiW04 2m 27

Nickel yttrium, Ni 3Y 10m 123

Niobium chloride oxide, NbOCl3 .... 7m 148

Vol. or

Sec. Page

Niobium osmium, NbsOs 6m 30

Niobium platinum, Nb 3Pt 6m 31

Niobium silicide, NbSi 2 8 39

Niobium silicide, a-Nb 5 Si3 15m 43

Niobium silicide, p-Nb 5 Si3 15m 44

Osmium, 0s 4 8 Osmium titanium, OsTi 6m 85

Palladium, Pd 1 21

Palladium hydride, PdH0 .706 5m 72

Palladium oxide, PdO . .

.' 4 27

Palladium vanadium, PdV3 6m 32

Phosphorus bromide, PBr7 7m 150

Phosphorus oxide (stable form I), P20 5 (orthorhombic) 9m 86

Phosphorus oxide (stable form II), P20 5 (orthorhombic) 9m 88

Phosphorus oxide (metastable form)

,

P40 10 (rhombohedral) 9m 91

Platinum, Pt 1 31

Platinum titanium, PtTi3 6m 33

Platinum vanadium, PtV3 6m 34

Plutonium arsenide, PuAs 4m 65

Plutonium phosphide, PuP 4m 65

Plutonium telluride, PuTe 4m 66

Potassium aluminum sulfate,

KA1(S04 ) 2 9m 31

Potassium aluminum sulfate hydrate

(potash alum), KA1(S04 ) 2 -12H2 0 ... 6 36

Potassium barium chromium oxide,

K2 Ba(Cr04 ) 2 14m 23

Potassium barium molybdenum oxide,

K2Ba(Mo04 ) 2 14m 24

Potassium barium nickel nitrite,

K2 BaNi(N0 2 ) 6 9m 32

Potassium borate hydroxide hydrate,

K2 B 40 5 (0H) 4 -2H 2 0 15m 46

Potassium boron hydride, KBH4 9 44

Potassium bromate, KBr037 38

Potassium bromide, KBr 1 66

Potassium bromide chloride,

KBr0 . 5 Cl 0 .5 8m 46

Potassium bromide iodide,

KBr. 33 I. 67 11m 44

Potassium bromide iodide,

KBr. 67 I <3 3 11m 45

Potassium cadmium fluoride, KCdF3 8m 47

Potassium cadmium sulfate,

K2 Cd 2 (S0 4 ) 3 7m 34

Potassium calcium carbonate

(fairchildite), K2 Ca(C03 ) 2 8m 48

Potassium calcium chloride, KCaCl3 7m 36

Potassium calcium fluoride, KCaF3 8m 49

Potassium calcium magnesium sulfate,

K2 CaMg(S04 ) 3 7m 37

Potassium calcium nickel nitrite,

K2 CaNi(N02 ) 6 9m 33

Potassium calcium sulfate,

K2 Ca 2 (S0 4 ) 3 7m 39

Potassium calcium sulfate hydrate

(syngenite), K2 Ca (S0 4 ) 2 -H 2 0 14m 25

Potassium cerium fluoride, 6-KCeF4 12m 59

Potassium chlorate, KCIO3 3m 42

Potassium chlorate, KC10 4 6 43

Potassium chloride (sylvite) , KC1 1 65

Potassium chromium oxide, KsCrOg .. 3m 44

Potassium chromium oxide (lopezite),

K2 Cr20 7 15m 47

Potassium chromium oxide sulfate,

K2 (Cr0 4 ). 33 (S0 4 ). 67 12m 28
Vol. or

Sec. Page

Vol. or

Sec. Page

Potassium chromium oxide sulfate,

K2 (Cr0 4 ) <67 (S04 ).33 12m

Potassium chromium sulfate hydrate,

KCr(S04 ) 2 -12H2 0 6 Potassium cobalt(II) fluoride,

KC0F3 6m

Potassium cobalt fluoride, K2 CoF4 11m

Potassium cobalt nitrite,

K3Co(N02 ) 6 9 Potassium cobalt(II) sulfate,

K2 Co 2 (S0 4 ) 3 6m

Potassium copper chloride, KCuCl 3 7m

Potassium copper chloride hydrate

(mitscherlichite) , K2 CuCl 4 -2H2 0 .. 9m

Potassium copper(II) fluoride,

KCuF3 6m

Potassium cyanate, KCNO 7 Potassium cyanide, KCN 1 Potassium fluoride, KF 1 Potassium germanium fluoride,

K2 GeF,j 6

Potassium hydrogen arsenate,

KH2 As04 lm

Potassium hydrogen phosphate,

KH2 P04 3 Potassium hydroxide, KOH at 300 °C 4m

Potassium iodate, KI03 15m

Potassium iodate, KI04

7 Potassium iodide, KI 1 Potassium iron chloride hydrate

(erythrosiderite) , K2 FeCl 5 «H20 ... 14m

Potassium iron cyanide, K3Fe(CN) 6 9m

Potassium iron(II) fluoride, KFeF3 6m

Potassium iron fluoride, K3FeF6

... 9m

Potassium lead chloride, KPb 2 Cl 5

.. 13m

Potassium lead chromium oxide,

K 2 Pb(Cr04 ) 2 14m

Potassium lead molybdenum oxide,

K2 Pb(Mo04 ) 2 14m

Potassium lead phosphate,

K2 Pb(P03 ) 4 15m

Potassium lead selenate,

K2Pb(Se04 ) 2 15m

Potassium lead sulfate (palmierite)

,

K2 Pb(S04 ) 2 14m

Potassium magnesium chloride

hydrate (carnallite) , KMgCl 3 -6H2 0 8m

Potassium magnesium chromium oxide,

K2Mg2 (Cr04 ) 3 8m

Potassium magnesium fluoride, KMgF3 6m

Potassium magnesium fluoride,

K2 MgF4 10m

Potassium magnesium selenate

hydrate, K2Mg(Se04 ) 2 -6H20 10m

Potassium magnesium sulfate

(langbeinite) , K2 Mg2 (S04 ) 3 6m

Potassium magnesium sulfate hydrate

(picromerite) , K2Mg(S04 ) 2 -6H2 0 8m

Potassium manganese(II) fluoride,

KMnF3 6m

Potassium manganese oxide, KMn04

7 Potassium manganese(II) sulfate

(manganolangbeinite) , K2 Mn2 (S0 4 ) 3 6m

Potassium molybdenum oxide, K2 Mo04 15ra Potassium molybdenum oxide

phosphate hydrate,

K3 (Mo03 ) 12P04 -4H2 0 8 Potassium nickel fluoride, KNiF3 7m

Potassium nickel fluoride, K2 NiF4 10m

27

39

37

46

45

35

41

34

38

39

7764

41

38

69

66

48

41

68

27

35

39

37

33

28

29

50

52

30

50

52

42

42

43

40

54

45

42

43

53

43

42

45

Potassium nickel(II) sulfate,

K2Ni2 (S04 ) 3 Potassium niobium fluoride, K2 NbF7 Potassium nitrate (niter") , KN03

. . . Potassium nitrite, KN02 Potassium nitroso ruthenium

chloride, K2 (N0)RuCl 5 Potassium oxide, K2 0

Potassium platinum bromide, K2 PtBr6 Potassium platinum chloride,

K2 PtCl6

Potassium platinum fluoride,

K2PtF6 Potassium rhenium chloride, K2ReCl 6 Potassium rhenium oxide, KRe04 .... Potassium rubidium chloride,

Ko . 5^0 . 5CI

Potassium rubidium chromium oxide,

KRbCr04 Potassium ruthenium chloride,

K2RuCl6 Potassium ruthenium oxide chloride

hydrate, K4Ru20Cl 10 *H20

Potassium selenate, K2 Se04 Potassium selenide, K2 Se

Potassium selenium bromide, K2 SeBr6 Potassium silicon fluoride

(hieratite), K 2 SiF6 Potassium silver cyanide, KAg(CN) 2 Potassium sodium aluminum fluoride

(elpasolite) , K2 NaAlF6 Potassium sodium bromide,

K >2Na >8Br

Potassium sodium bromide,

K. 4Na. 6Br

Potassium sodium bromide,

K. 6Na. 4Br

Potassium sodium bromide,

K >8Na >2 Br

Potassium sodium chloride,

K -2Na >8 Cl

Potassium sodium chloride,

K. 4Na >6 Cl

Potassium sodium chloride,

K >6Na #4 Cl

Potassium sodium chloride,

K. 8Na. 2 Cl

Potassium sodium sulfate,

K. 67^31 >33 S04 Potassium sodium sulfate, KNaS04 .. Potassium sodium sulfate

(aphthitalite) , K3Na(S04 ) 2 Potassium strontium chromium oxide,

K2 Sr(Cr04 ) 2 Potassium strontium selenate,

K2 Sr(Se04 ) 2 Potassium strontium sulfate

(kalistrontite) , K2 Sr(S04 ) 2 Potassium sulfate, K2 S 2 0 7 Potassium sulfate (arcanite), K2 S04 Potassium sulfide, K2 S Potassium telluride, K2 Te

Potassium thiocyanate, KCNS

Potassium tin chloride, K2 SnCl 6 ... Potassium titanium fluoride, K2 TiF6 Potassium tungsten oxide, K2 W04 ... Potassium vanadium oxide, KV3 0 8 ... Potassium zinc bromide hydrate,

KZnBr3 -2H2 0

6m 46

8m 120

3 58

9m 38

2m 29

10m 125

8 40

13m 34

6 42

2m 28

8 41

8m 76

12m 29

10 46

10 47

9m 41

10m 126

8 41

5 50

8m 78

9m / 0

12m 62

12m 62

12m /CO 62

12m 62

12m 63

12m 63

12m 63

12m 63

6m 48

6m 50

6m 52

15m 57

15m 58

14m 31

9m 99

3 62

10m 127

10m 128

8 44

6 38

7 40

11m 47

8m 56

11m 104

192
Vol. or

Sec. Page

Potassium zinc fluoride, KZnF3 .... 5 51

Potassium zinc fluoride, K2 ZnF4 ... 10m 46

Potassium zinc iodide hydrate,

KZnI 3 -2H2 0 11m 107

Potassium zinc sulfate, K2 Zn2(S04 ) 3 6m 54

Potassium zinc sulfate hydrate,

K2 Zn(S04 ) 2 -6H2 0 7m 43

Potassium zinc vanadium oxide

hydrate, K2 Zn2V 100 2 8 • 16H2 0 3m 45

Potassium zirconium fluoride,

K3ZrF7 9 46

Praseodymium arsenate, PrAs04 4m 32

Praseodymium arsenide, PrAs 4m 67

Praseodymium chloride, PrCl3 lm 39

Praseodymium chloride oxide, PrOCl 9 47

Praseodymium fluoride, PrF3 5 52

Praseodymium sulfide, PrS 4m 67

Praseodymium vanadium oxide, PrV04 5m 40

Praseodymium zinc, PrZn 5m 72

Rhenium, Re 2 13

Rhodium, Rh 3 9 Rhodium vanadium, RhV3 6m 56

Rubidium aluminum sulfate

hydrate, RbAl(S04 ) 2 -12H2 0 6 44

Rubidium amide, RbNH2 5m 73

Rubidium barium chromium oxide,

Rb2Ba(Cr04 ) 2 14m 32

Rubidium barium molybdenum oxide,

Rb 2 Ba(Mo04 ) 2 15m 59

Rubidium bromate, RbBr03 8 45

Rubidium bromide, RbBr 7 43

Rubidium cadmium chloride, high

form, RbCdCl 3 (tetragonal) 5m 43

Rubidium cadmium chloride,

low form, RbCdCl 3 (orthorhombic) 5m 41

Rubidium cadmium sulfate,

Rb2 Cd 2 (S0 4 ) 3 7m 45

Rubidium calcium chloride, RbCaCl 3 7m 47

Rubidium calcium fluoride, RbCaF3 8m 57

Rubidium calcium sulfate,

Rb 2 Ca 2 (S0 4 ) 3 7m 48

Rubidium chlorate, RbC103 8 47

Rubidium chlorate, RbC104 2m 30

Rubidium chloride, RbCl 4 41

Rubidium chromium oxide, Rb 2 Cr04

.. 3m 46

Rubidium chromium oxide, Rb 2 Cr 2 0 7 15m 60

Rubidium chromium sulfate hydrate,

RbCr(S04 ) 2 -12H2 0 6 47

Rubidium cobalt(II) chloride,

RbCoCl 3 6m 57

Rubidium cobalt fluoride, RbCoF3 .. 8m 58

Rubidium cobalt sulfate,

Rb2 Co 2 (S0 4 ) 3 8m 59

Rubidium copper chloride hydrate,

Rb 2 CuCl 4 -2H2 0 10m 47

Rubidium copper sulfate hydrate,

Rb2 Cu(S04 ) 2 -6H2 0 8m 61

Rubidium fluoride, RbF 8m 63

Rubidium iodate, RbI03 15m 62

Rubidium iodate, RbI04 2m 31

Rubidium iodide, Rbl 4 43

Rubidium iron chloride hydrate,

Rb2FeCl 5 -H2 0 14m 33

Rubidium iron sulfate hydrate,

Rb 2 Fe(S04 ) 2 -6H2 0 8m 64

Rubidium lead chromium oxide,

Rb 2Pb(Cr04 ) 2 14m 34

Rubidium lead molybdenum oxide,

Rb2Pb(Mo04 ) 2 15m 63

Vol. or

Sec. Page

Rubidium magnesium chromium oxide,

Rb2Mg2 (Cr04 ) 3 8m 66

Rubidium magnesium chromium oxide

hydrate, Rb2Mg(Cr04 ) 2 -6H2 0 8m 68

Rubidium magnesium sulfate,

Rb 2Mg2 (S04 ) 3 7m 50

Rubidium magnesium sulfate

hydrate, Rb 2 Mg(S04 ) 2 -6H2 0 8m 70

Rubidium manganese(II) fluoride,

RbMnF3 5m 44

Rubidium manganese sulfate,

Rb 2 Mn2 (S0 4 ) 3 7m 52

Rubidium nickel(II) chloride,

RbNiCl 3 6m 58

Rubidium nickel sulfate,

Rb 2 Ni 2 (S04 ) 3 8m 72

Rubidium nickel sulfate hydrate,

Rb2 Ni(S04 ) 2 -6H20 8m 74

Rubidium nitrate, RbN03 (trigonal) 5m 45

Rubidium platinum chloride,

Rb 2 PtCl 6 5 53

Rubidium platinum fluoride, Rb 2 PtFg 6 48

Rubidium selenate, Rb2 Se04 9m 44

Rubidium silicon fluoride, Rb2 SiF6 6 49

Rubidium strontium chloride,

RbSrCl 3 7m 54

Rubidium strontium chromium oxide,

Rb2 Sr(Cr04 ) 2 15m 64

Rubidium strontium sulfate,

Rb 2 Sr(S04 ) 2 15m 65

Rubidium sulfate, Rb 2 S0 4 8 48

Rubidium tellurium bromide,

Rb 2TeBr6

8 46

Rubidium tellurium chloride,

Rb2 TeCl 6

.'. 8 48

Rubidium tin chloride, Rb 2 SnCl 6 ... 6 46

Rubidium zinc fluoride, RbZnF3 .... 7m 57

Rubidium zinc sulfate hydrate,

Rb 2Zn(S04 ) 2 -6H2 0 7m 55

Ruthenium, Ru 4 5 Ruthenium titanium, RuTi 6m 86

Samarium arsenate, SmAs04 4m 33

Samarium arsenide, SmAs 4m 68

Samarium chloride, SmCl 3 lm ' 40

Samarium chloride oxide, SmOCl .... lm 43

Samarium fluoride, SmF3 lm 41

Samarium oxide, Sm2 0 3 (cubic) 4m 34

Samarium silver, SmAg 5m 73

Samarium tin oxide, Sm2 Sn2 0 7 8m 77 Samarium vanadium oxide, SmV04 .... 5m 47

Scandium arsenate, ScAs04 4m 35

Scandium arsenide, ScAs 4m 68

Scandium oxide, Sc 203 3 27

Scandium phosphate, ScP04 8 50

Scandium silicate (thortveitite)

,

Sc2 Si 20 7 7m 58

Selenium, Se 5 54

Selenium oxide (selenolite) , Se02 7m' 60

Silicon, Si 13m 35

Silicon, Si (reference standard) . . 12m 2 Silicon nitride, 6-Si 3N4 14m 116

Silicon oxide (a or low

cristobalite) , Si02 (tetragonal) 10 48

Silicon oxide (a or low

cristobalite), Si02 (tetragonal)

(calculated pattern) 15m 180

Silicon oxide (a or low quartz),

Si02 (hexagonal) 3 24
Vol. or

Sec. Page

Vol. or

Sec. Page

Silicon oxide (B or high

cristobalite) , Si02 (cubic)

Silver, Ag

Silver, Ag (reference standard) . .

.

Silver arsenate, Ag3As04 Silver arsenic sulfide,

xanthoconite , Ag3AsS3

Silver bromate, AgBrC>3

Silver bromide (broraargyrite) , AgBr

Silver carbonate, Ag2 C03 Silver chlorate, AgC103 Silver chloride (chlorargyrite)

,

AgCl

Silver chromium oxide, Ag2Cr04 .... Silver cyanide, AgCN

Silver fluoride, Ag2 F Silver iodate, AgI04 Silver iodide (iodargyrite) , Agl

(hexagonal)

Silver iodide, y-Agl (cubic)

Silver manganese oxide, AgMn04 .... Silver molybdenum oxide, Ag2 Mo04

.. Silver nitrate, AgN03 Silver nitrite, AgN02 Silver oxide, Ag2 0

Silver (II) oxide nitrate, Ag 7 0 8N0 3 Silver phosphate, Ag3P04 Silver rhenium oxide, AgRe04 Silver selenate, Ag2 Se04 Silver sodium chloride,

Ago.5Nao.5Cl

Silver sulfate, Ag2 S0 4 Silver sulfide (acanthite), Ag2 S .. Silver terbium, AgTb

Silver thulium, AgTm

Silver yttrium, AgY

Sodium, Na

Sodium aluminum chloride silicate,

sodalite, Na 8Al 6 Cl 2 (Si0 4 ) 6 Sodium aluminum sulfate hydrate

(soda alum), NaAl(S04 ) 2 -12H2 0

Sodium azide, a-NaN3 , at -90 to -100 °c

Sodium azide, B-NaN3 Sodium beryllium calcium aluminum

fluoride oxide silicate, meliphanite,

(Na 0 .63Cai. 37 )Be(Alo.i3Si 1 .87)

CFo.75°6.25)

Sodium beryllium calcium fluoride

silicate, leucophanite

,

NaBeCaFSi 2 0 6 Sodium borate, Na 2 B 80 13 Sodium boron hydride, NaBH4 Sodium bromate, NaBr03 Sodium bromide, NaBr

Sodium bromide chloride,

NaBr >33 Cl >67

Sodium bromide chloride,

NaBr #67Cl. 33

Sodium calcium aluminum fluoride

hydrate, thomsenolite

,

NaCaAlF6 -H20

Sodium calcium carbonate hydrate,

pirssonite, Na 2 Ca(C03 ) 2 -2H2 0

Sodium calcium phosphate, B-NaCaP04 Sodium calcium silicate, Na 2 CaSi04 Sodium calcium sulfate (glauberite)

,

Na 2 Ca(S04 ) 2

'

1 42

1 23

8m 2

5 56

08m I/O

5 57

4 46

13m 36

7 44

/. /. 44

12m 30

9m 48

5m 53

9 49

8 51

9 48

7m 155

7 45

5 59

5 60

im h5

4 61

5 62

8 53

2m 32

8m 79

13m 37

11) d 1 01

5m 74

-7 / 74

5m 75

105

7m 158

lam CO00

8m 129

8m 130

8m 135

0

:.u TOO 138

7m 160

y 51

5 65

3 47

11m 49

11m 50

0 132

9m 106

15m 69

10m 48

6m 59

194

Sodium carbonate hydrate (thermonatrite), Na 2 C0 3 -H20

Sodium carbonate sulfate, Na4C0 3S04 Sodium carbonate sulfate (burkeite),

Na6 C0 3 (S04 ) 2 Sodium carbonate sulfate,

Na6C0 3 (S04 ) 2 Sodium carbonate sulfate,

Na6 (C0 3 ) 2 S04 Sodium chlorate, NaC103 Sodium chlorate, NaC104 (orthorhombic)

Sodium chloride (halite) , NaCl .... Sodium chromium oxide, Na 2 Cr04 .... Sodium chromium oxide hydrate,

Na 2 Cr04 -4H20

Sodium chromium oxide hydrate,

Na 2 Cr 2 0 7 -2H2 0

Sodium chromium oxide sulfate,

Na4 (Cr0 4 )(S04 ) Sodium cobalt nitrite, Na 3 Co(N02 )g

Sodium cobalt(II) sulfate hydrate,

Na 2 Co(S04 ) 2 -4H2 0

Sodium cyanate, NaCNO

Sodium cyanide, NaCN (cubic)

Sodium cyanide, NaCN (orthorhombic)

at 6 °C

Sodium fluoride (villiaumite) , NaF

Sodium hydrogen carbonate hydrate,

trona, Na 3H(C03 ) 2 -2H2 0

Sodium hydrogen fluoride, NaHF2 ... Sodium hydrogen phosphate,

Na3H(P03 ) 4 Sodium hydrogen silicate hydrate,

Na 2H2 Si04 -4H2 0

Sodium hydrogen sulfate hydrate,

NaHS04 -H2 0

Sodium hydroxide, NaOH at 300 °C .. Sodium iodate, NaI03 Sodium iodate, NaI04 Sodium iodide, Nal

Sodium iron fluoride, Na 3FeF6 Sodium lanthanum fluoride silicate,

(Na 2 La 8 )F 2 (Si0 4 ) 6 Sodium lanthanum molybdenum oxide,

NaLa(Mo04 ) 2 Sodium magnesium aluminum boron

hydroxide silicate, dravite,

NaMg3Al 6B3 (0H) 4Si 6027

Sodium magnesium carbonate

(eitelite), Na 2 Mg(C03 ) 2 Sodium magnesium sulfate

(vanthoffite) , Na 6Mg(S04 ) 4 Sodium magnesium sulfate hydrate,

bloedite, Na2 Mg(S04 ) 2 -4H2 0

Sodium magnesium sulfate hydrate

(loeweite), Na 12Mg 7 (S04 ) 13 -15H2 0

Sodium manganese(II) fluoride,

NaMnF3 Sodium manganese sulfate hydrate,

Na 12Mn7 (S04 ) 13 -15H2 0

Sodium mercury(ll) chloride hydrate,

NaHgCl 3 -2H2 0

Sodium molybdenum oxide, Na 2Mo04

.. Sodium molybdenum oxide, Na 2 Mo2 0 7 Sodium neodymium fluoride silicate,

(Na 2 Nd8 )F 2 (Si0 4 ) 6 Sodium nickel(II) sulfate hydrate,

Na 2 Ni(S04 ) 2 -4H2 0

8 54

11m 51

11m 52

11m 53

11m 54

3 51

7 49

2 41

9m 48

9m 50

7m 62

11m 55

15m 70

6m 61

2m 33

1 78

1 79

1 63

15m 71

5 63

10m 130

7m 163

9m 52

4m 69

7 47

7 48

4 31

9m 54

7m 64

10m 49

3m 47

11m 56

15m 72

6m 63

14m 35

6m 65

14m 37

6m 66

lm 46

9m 110

7m 66

6m 68
Vol. or

Sec. Page

Sodium nitrate (soda niter), NaN03 6 50

Sodium nitrite, NaN02 4 62

Sodium oxide, Na 2 0 10m 134

Sodium phosphate, Na 3P30g 3m 49

Sodium phosphate hydrate,

Na 3P 309 -H2 0 3m 50

Sodium phosphate hydrate,

a-Na 4P40 12 -4H20 (monoclinic) 13m 39

Sodium phosphate hydrate,

B-Na 4P 40 12 -4H20 (triclinic) 2m 35

Sodium phosphate hydrate,

Na 6P 60 18 -6H2 0 5m 54

Sodium praseodymium fluoride

silicate, (Na 2 Pr8 )F 2 (Si04 ) 6 7m 68

Sodium selenate, Na 2 Se04 9m 55

Sodium selenide, Na 2 Se 10m 135

Sodium silicate, a(III), Na 2 Si 20 5 8m 141

Sodium silicate, B-Na 2 Si 2 0s 10m 136

Sodium sulfate, Na 2 S0 4 11m 57

Sodium sulfate (thenardite) , Na 2 S0 4 2 59

Sodium sulfide, Na 2 S 10m 140

Sodium sulfite, Na2 S03 3 60

Sodium telluride, Na 2 Te 10m 141

Sodium tin fluoride, NaSn2Fs 7m 166

Sodium tungsten oxide, Na2W04 lm 47

Sodium tungsten(VI) oxide hydrate,

Na 2 W04 -2H2 0 2m 33

Sodium zinc fluoride, NaZnF3 6m 74

Sodium zinc sulfate hydrate,

Na2 Zn(S04 ) 2 -4H2 0 6m 72

Sodium zirconium fluoride,

Na 7 Zr6F31 8m 144

Strontium aluminum hydroxide,

Sr3Al 2 (0H) 12 10m 50

Strontium aluminum oxide, Sr 3Al 2 0e 10m 52

Strontium arsenate, Sr3 (As0 4 ) 2 .... 2m 36

Strontium azide, Sr(N3 ) 2 8m 146

Strontium borate, SrB204 3m 53

Strontium borate, SrB4

C>7 4m 36

Strontium bromide fluoride, SrBrF 10m 54

Strontium bromide hydrate,

SrBr2 -6H20 4 60

Strontium carbonate (strontianite)

,

SrC03 3 56

Strontium chloride, SrCl 2 4 40

Strontium chloride fluoride, SrCIF 10m 55

Strontium chloride hydrate,

SrCl 2 -2H2 0 11m 58

Strontium chloride hydrate,

SrCl 2 -6H2 0 4 58

Strontium chloride hydroxide

phosphate, Sr 5 Cl. 65 (0H) -35 (P0 4 ) 3 11m 60

Strontium fluoride, SrF2 5 67

Strontium hydroxide, Sr(0H) 2 13m 41

Strontium hydroxide hydrate,

Sr(0H) 2 -H 2 0 13m 42

Strontium hydroxide hydrate,

Sr(0H) 2 -8H2 0 13m 43

Strontium indium hydroxide,

Sr 3 In 2 (0H) 12 6m 76

Strontium iodide hydrate,

SrI 2 -6H20 8 58

Strontium manganese oxide,

SrMn03 (cubic) 10m 56

Strontium manganese oxide,

SrMn03 (hexagonal) 10m 58

Strontium molybdenum oxide, SrMo04 7 50

Strontium nitrate, Sr(N03 ) 2 12m 31

Strontium oxide, SrO 5 68

Vol. or

Sec. Page

Strontium oxide, Sr02 6 52

Strontium oxide hydrate, Sr02 *8H2 0 11m 61

Strontium phosphate, a-Sr2 P 2 0 7 .... 11m 62

Strontium phosphate, a-Sr3 (P0 4 ) 2 11m 64

Strontium scandium oxide hydrate,

Sr 3Sc 2 0 6 -6H2 0 6m 78

Strontium silicate, Sr 3Si05 13m 44

Strontium sulfate (celestite)

,

SrS04 2 61

Strontium sulfide, SrS 7 52

Strontium telluride, SrTe 4m 69

Strontium tin oxide, SrSn03 8m 80

Strontium titanium oxide, SrTi03 .. 3 44

Strontium tungsten oxide, SrW04 ... 7 53

Strontium tungsten oxide, Sr 2 W0 5 .. 12m 32

Strontium vanadium oxide, Sr 3 (V0 4 ) 2 15m 73

Strontium zirconium oxide, SrZr03 9 51

Sulfamic acid, H2 NS03H 7 54

Sulfur, S (ortho rhombic) 9 54

Tantalum, Ta 1 29

Tantalum silicide, TaSi 2 8 59

Tellurium, Te 1 26

Tellurium(IV) oxide (paratellurite)

,

Te02 (tetragonal) 7 56

Tellurium(IV) oxide, paratellurite,

Te02 (tetragonal) 10 55

Tellurium(IV) oxide, tellurite,

Te02 (orthorhombic) 9 57

Terbium arsenate, TbAs04 3m 54

Terbium arsenide, TbAs 5m 75

Terbium nitride, TbN 4m 70

Terbium phosphide, TbP 5m 76

Terbium selenide, TbSe 5m 76

Terbium sulfide, TbS 5m 77

Terbium telluride, TbTe 5m 77 Terbium vanadium oxide, TbV04 5m 56

Thallium aluminum sulfate hydrate,

T1A1(S04 ) 2 -12H20 6 53

Thallium(I) arsenate, Tl 3As04 2m 37

Thallium azide, T1N3 8m 82

Thallium(I) broraate, TlBr03 8 60

Thallium bromide, TIBr 7 57

Thallium cadmium sulfate,

Tl 2 Cd 2 (S0 4 ) 3 8m 83

Thallium(I) chlorate, T1C104 2m 38

Thallium(I) chlorate, T1C103 8 61

Thallium(I) chloride, T1C1 4 51

Thallium chromium oxide, Tl 2 Cr04 .. 3m 54

Thallium chromium sulfate hydrate,

TlCr(S04 ) 2 -12H20 6 55

Thallium cobalt sulfate,

Tl 2 Co 2 (S0 4 ) 3 8m 85

Thallium cobalt sulfate hydrate,

Tl 2 Co(S04 ) 2 -6H20 7m 70

Thallium copper sulfate hydrate,

Tl 2 Cu(S04 ) 2 -6H20 7m 72

Thallium gallium sulfate hydrate,

TlGa(S04 ) 2 -12H 2 0 6 57

Thallium(I) iodate, T1I038 62

Thallium(I) iodide, Til

(orthorhombic) 4 53

Thallium iron sulfate hydrate,

Tl 2 Fe(S04 ) 2 -6H 2 0 8m 87

Thallium lead sulfate,

Tl 2 Pb(S04 ) 2 15m 74

Thallium magnesium chromium oxide,

Tl2Mg2 (Cr04 ) 3 8m 89

Thallium magnesium sulfate hydrate,

Tl 2 Mg(S04 ) 2 -6H2 0 7m 74

5
Vol. or

Sec.

Vol. or Page

Thallium manganese sulfate,

Tl 2 Mn2 (S0 4 ) 3 Thallium nickel sulfate hydrate,

Tl 2 Ni(S04 ) 2 -6H2 0

Thallium(I) nitrate, T1N0 3 Thallium(IH) oxide, T1 2 0 3 Thallium(I) phosphate, T1 3P04 Thallium(III) phosphate, T1P04 Thallium platinum chloride,

Tl 2 PtCl 6 Thallium silicon fluoride, Tl 2 SiFg

Thallium strontium sulfate,

Tl 2 Sr(S04 ) 2 Thallium(I) sulfate, T1 2 S0 4 Thallium(I) thiocyanate, T1CNS

Thallium tin chloride, Tl 2 SnCl 6 ... Thallium(I) tungsten oxide, T1 2 W0 4 Thallium zinc sulfate hydrate,

Tl 2 Zn(S04 ) 2 -6H2 0

Thorium arsenide, ThAs

Thorium oxide (thorianite) , Th02

.. Thulium arsenate ,. TmAs0 4 Thulium arsenide, TmAs

Thulium nitride, TmN

Thulium oxide, Tm2 03

Thulium telluride, TmTe

Thulium vanadium oxide, TmV04 Tin, a-Sn (cubic)

Tin, B-Sn (tetragonal)

Tin arsenide, SnAs

Tin arsenide, Sn 38As 3 Tin(II) fluoride, *SnF2 Tin hydrogen phosphate, SnHP04 .... Tin(IV) iodide, Snl 4 Tin(II) oxide (romarchite) , SnO ... Tin(IV) oxide (cassiterite) , Sn02 Tin sulfide (berndtite), B-SnS 2 ... Tin(II) telluride, SnTe

Titanium, Ti

Titanium oxide (anatase), Ti02 .... Titanium oxide, brookite, Ti02 (orthorhombic)

Titanium oxide (rutile), Ti02 Titanium(III) oxide, Ti0 1515

Titanium silicide, Ti 5 Si 3 Titanium sulfide, TiS 2 Titanium sulfide, Ti 2 S Tungsten, W

Tungsten, W (reference standard) .

.

Tungsten sulfide (tungstenite) , WS 2 Uranium oxide, UO

Uranium oxide (uraninite) , U0 2 .... Uranium selenide, USe

Uranium telluride, UTe

Vanadium, V

Vanadium(V) oxide (shcherbinaite)

,

V2 0 5 Vanadium sulfide, a-V3 S Vanadium sulfide, B-V 3 S Ytterbium arsenate, YbAs04 Ytterbium arsenide, YbAs

Ytterbium nitride, YbN

Ytterbium oxide, Yb 2 0 3 Ytterbium selenide, YbSe

Ytterbium telluride, YbTe

Ytterbium(III) vanadium oxide,

YbV0 4 Yttrium arsenate, YAs04 Yttrium arsenide, YAs

7m 76

7m 78

6 58

2 28

7 58

7 59

5 70

6 56

15m 75

6 59

8 63

6 54

lm 48

7m 80

4m 70

1 57

3m 56

4m 71

4m 71

9 58

4m 72 5m 57

2 12

1 24

4m 37

15m 76

3m 51

13m 46

5 71

4 28

1 54

9m 57

7 61

3 4 7m 82

3m 57

7m 83

9 59

8 64

4m 72

8m 149

1 28

8m 2 8 65

5m 78

2 33

5m 78

4m 73

9m 58

8 66

14m 118

14m 120

4m 38

4m 73

4m 74

6m 80

5m 79

5m 79

5m 58

2m 39

4m 74

Yttrium chloride oxide, YC10

Yttrium oxide, Y2 0 3 Yttrium phosphate (xenotime) , YP04 Yttrium sulfide, YS

Yttrium telluride, YTe

Yttrium titanium oxide, Y 2 Ti0 5 .... Yttrium vanadium oxide, YV04 Zinc, Zn

Zinc aluminum oxide (gahnite),

ZnAl 204 Zinc ammine bromide, Zn(NH3 ) 2 Br2 Zinc ammine chloride, Zn(NH3 ) 2 Cl 2 Zinc antimony oxide, ZnSb 2 04 Zinc borate, Zn4B60 13 Zinc carbonate, smithsonite, ZnC0 3 Zinc chromium oxide, ZnCr 2 0 4 Zinc cobalt oxide, ZnCo 2 0 4 Zinc cyanide, Zn(CN) 2 Zinc fluoride, ZnF2 Zinc fluoride hydrate, ZnF2 *4H2 0 .. Zinc germanium oxide, Zn 2 Ge04 Zinc hydroxide silicate hydrate,

hemimorphite , Zn4 (0H) 2 Si 2 0 7 *H2 0 .. Zinc iodide, Znl 2 Zinc iron oxide (f ranklinite)

,

ZnFe 2 04 Zinc manganese oxide (hetaerolite)

,

ZnMn2 0 4 Zinc molybdenum oxide, Zn2Mo 3 0 8 ... Zinc nitrate hydrate,

a-Zn(N03 ) 2 -6H2 0

Zinc oxide (zincite) , ZnO

Zinc selenide, ZnSe

Zinc silicate (willemite), Zn2 Si04 Zinc silicon fluoride hydrate,

ZnSiF6 -6H2 0

Zinc sulfate (zinkosite), ZnS04 ... Zinc sulfate hydrate (goslarite),

ZnS04 -7H2 0

Zinc sulfide (wurtzite) , a-ZnS

(hexagonal)

Zinc sulfide (sphaelerite) , B-ZnS

(cubic)

Zinc telluride, ZnTe

Zinc tin oxide, Zn 2 Sn04 Zinc titanium oxide, ZnTi03 Zinc titanium oxide, Zn2 Ti04 Zinc tungsten oxide (sanmartinite)

,

ZnW04 Zirconium, a-Zr

Zirconium hydride, ZrH2 Zirconium iodate, Zr(I03 ) 4 Zirconium nitride, ZrN

Zirconium oxide, ZrO

Zirconium phosphide, ZrP Zirconium silicate, zircon, ZrSi04 Zirconium sulfate hydrate

(zircosulfate) , Zr(S04 ) 2 -4H2 0

Oct • Page

1nilm J X

9ft Q0 67

5m 80

4m 75

11m 113

jhi

1± 1 6

0£. JO

± -LUl 6Ru 0 10m j y 4m 3y

J. Jill 48

00 6Q\jy Qm7111 j y

1J DmWill5 73

6 60

X XIII 6Qvy

10 56

2 62

9 60

9m 60

10m 61

7m/ 111 1X 73/ J

12m 36

2 25

J

7 62

8 70

7 64

8 71

2 14

9 16

3m 58

10m 62

X Jill 4Q

1X 9m^ III ^7

z.111 9m 40

0£. 1 1 X X

jlll Sm 60

1XIIIm D X 5m 80

5m 81

4m 7C./ J 4 68

7 66

196
CUMULATIVE ORGANIC INDEX

Vol. or

Sec. Page

Acetanilide, C 6H5NHC0CH3 14m 38

4-Acetyl-2 1 -fluorodiphenyl

,

e 14HnF0 8m 91

Alanine, L-, CH3CHNH2 C02H 8m 93

Allobarbital, C 10H 12N203 14m 41

Amobarbital, form I, C 1:l H 18N203 .:. 15m 114

Amobarbital, form II, Cx iH 18N2 0 3 jr® 15m 117

Ammonium acetate, NH4 *CH3C02 8m 95

Ammonium formate, NH4HC02 11m 9

Ammonium oxalate hydrate

(oxammite), (NH4 ) 2 C 2 0 4 -H2 0 7 5 Ammonium yttrium oxalate

hydrate, NH4Y(C2 04 ) 2 -H2 0 8m 97

Amphetamine sulfate, (+)-,

Ci 8H28N204 S 15m 119

Ascorbic acid, L- , C 6H80 6 8m 99

Azobenzene, C 6H5NNC 6H5 7m 86

Barbital, form I, C 8H 12N20 3 15m 126

Barbital, form II, C 8H12N203 15m 128

Barbital, form IV, C 8H 12N2 03 15m 130

Bufotenine, C 12H 16N20 15m 133

Cadmium hexaimidazole nitrate,

Cd(C3H4N2 ) 6 (N0 3 ) 2 8m 23

Calcium formate, Ca(HC02 ) 2 8 16

Calcium malate hydrate,

Ca(02 C) 2 (CH2 CH0H) -2H2 0 10m 76

Chlorpromazine , C 17H 1 gClN2 S 14m 60

Cobalt acetate hydrate,

Co(C2H302 ) 2 -4H2 0 12m 19

Copper glutamate hydrate,

Cu(02 C) 2 (H2NCHCH2 CH2 )-2H20 7m 110

Copper tetraimidazole nitrate,

Cu(C 3H4N2 ) 4 (N0 3 ) 2 13m 24

Copper tetrapyrazole chloride,

Cu(C 3H4N2 ) 4Cl 2 8m 31

Creatinine, C 4H7N30 15m 31

Cysteine, L-, HSCH2 -CH(NH2

) -C00H .. 11m 86

Diazepam, C 16H 13C1N20 14m 106

Dibenzoylmethane , (C 6H5 C0) 2 CH2 7m 115

(N,N)-Dimethyltryptamine, C 12H 16N2 14m 109

bis-(o-Dodecacarborane) , C 4B 20H22 6m 7 Glucose, D-, a, (dextrose) , C 6H 1206 11m 28

Glyoxime, H2 C 2 (N0H) 2 8m 102

Hexamethylenediammonium adipate,

(CH2 ) 4 (C0 2H3N) 2 (CH2 ) 6 7m 121

Holmium ethylsulfate hydrate,

Ho[(C2H5 )S04 ] 3 -9H20 lm 18

Hydroquinone , -y-H0C 6H40H 8m 107

Iron oxalate hydrate

(humboldtine) , FeC 2 0 4 -2H2 0 10m 24

Lead formate, Pb(HC02 ) 2 8 30

Lithium oxalate, Li 2 C 2 0 4 10m 34

Mercury o-phthalate, C 6H4 (C0 2Hg) 2 10m 113

Methapyrilene hydrochloride,

C 14H20C1N3S 14m 112

Metharbital, C 9H 14N2 0 3 15m 177

Methyl sulfonanilide , C 6H5NHS02 CH3 9m 78

N-Methylphenazinium-7 , 7

, 8 ,8-tetracyanoquinodimethanide , C^HisNe .. 7m 146

2-Naphthylamine , N-phenyl-

,

C 10H 7NHC6H5 6m 29

Neodymium ethylsulfate hydrate,

Ndf(C2H5 )S0 4 ] 3 -9H2 0 9 41

Vol. or

Sec. Page

Nickel acetate hydrate,

Ni(C2H302 ) 2 -4H2 0 13m 31

Nickel hexaimidazole nitrate,

Ni(C3H4N2 ) 6 (N03 ) 2 7m 27

Nickel tetrapyrazole chloride,

Ni(C3H4N2 ) 4 Cl 2 8m 44

Octahydro-1 , 3,5 , 7-tetranitro1,3,5,7-tetrazocine (a-HMX)

,

C 4H8N808 11m 100

0ctahydro-l ,3,5, 7-tetranitro1,3,5,7-tetrazocine (B-HMX),

C 4H8N808 11m 102

Palladium bis- (N-isopropyl-3-

ethylsalicylaldiminate)

,

Pd(C 12H16N0) 2 7m 144

Pimelic acid, (CH2 ) 5 (C02H) 2 7m 153

Potassium formate-formic acid

complex, K02 CH-H02 CH 9m 93

Potassium hydrogen o-phthalate,

C 6H4 (C00H)(C00K) 4m 30

Potassium oxalate hydrate,

K2 C 2 04 -H2 0 9m 39

Potassium oxalate perhydrate,

K2 C 20 4 -H2 0 2 9m 96

Potassium sodium tartrate hydrate,

C 4H4 KNa06 -4H2 0 15m 55

Reserpine, C 33H40N2 0 9 8m 123

Rubidium oxalate perhydrate,

Rb2 C 2 0 4 -H 2 0 2 9m 102

Silver oxalate, Ag2 C 2 04 9m 47

Sodium acetate hydrate, C 2 H3Na02 -3H2 0 15m 66

Sodium D-tartrate hydrate,

(CH0H-C02 Na) 2 -2H20 11m 110

Sodium oxalate, Na 2 C 20 4 6m 70

Strontium formate, Sr(CH02 ) 2 8 55

Strontium formate hydrate,

Sr(CH02 ) 2 «2H2 0 (orthorhombic) 8 56

Sucrose, C 12H220 11 11m 66

Tartaric acid, D-, (CH0HC02H) 2 7m 168

Trimethylammonium chloride,

(CH 3 ) 3NHC1 9m 113

2,4, 6-Trinitrophenetole

,

C 2H 50C 6H2 (N0 2 ) 3 8m 152

Urea, C0(NH2 ) 2 7 61

Uric acid, C 5H4N403 8m 154

Zinc diimidazole chloride,

Zn(C3H4N2 ) 2 Cl 2 7m 123

Zinc glutamate hydrate,

Zn(02 CCHNH2 CH2 CH2 C02 )-2H2 0 7m 170

197
CUMULATIVE MINERAL INDEX

Vol. or

Sec.

Acanthite, Ag2 S 10

Aeschynite CeNbTi06 3m

Alabandite, MnS 4 Anatase, Ti02 7m

Andradite, Ca 3Fe 2 Si30 12 9 Anglesite, PbS04 3 Anhydrite, CaS04 4 Antarcticite, CaCl 2 -6H2 0 12m

Antimony, Sb 3 Aphthitalite, K3Na(S04 ) 2 6m

Aragonite, CaC03 3 Aragonite, CaC03 (calculated pattern) 14m

Arcanite, K2 S0 4 3 Arsenic, As 3 Arsenolite, As 2 0 3 1 Aurostibite, AuSb 2

7 -Azurite, Cu3 (0H) 2 (C0 3 ) 2 10

Baryte, BaS04 10m

Berlinite, A1P04 10

Berndtite, SnS 2 9m

*Beryl, Be 3Al 2 Si 6 0 18 9 Bischofite, MgCl 2 *6H2 0 11m

Bismite, a-Bi 2 0 3 3m

Bismoclite, BiOCl 4 Bismuth, Bi 3 Bismuthinite , Bi 2 S 3 5m

Bixbyite, a-Mn2 0 3 11m

*Bloedite, Na 2 Mg(S04 ) 2 '4H2 0 6m

Boehmite, A1 2 0 3 -H2 0 3 Bromargyrite , AgBr 4 Bromellite, BeO 1 *Brookite, Ti02 3m

Brucite, Mg(0H) 2 6 Bunsenite, NiO 1 Burkeite, Na 6 C0 3 (S0 4 ) 2 11m

*Butlerite , Fe(0H)S04 -2H2 0 10m

Cadmoselite, CdSe 7 Calcite, CaC03 2 Calomel, Hg2 Cl 2 13m

Carnallite, KMgCl 3 -6H2 0 8m

Carobbiite, KF 1 Cassiterite, Sn02

1 Celestite, SrS04 2 Cerianite, Ce02

1 Cerussite, PbC03 2 Cervantite, Sb 20 4 10

Chalcokyanite , CuS04 3m

Chernovite, YAs04 2m

Chloraluminite, A1C1 3 -6H2 0 7 Chlorargyrite , AgCl 4 Chloromagnesite , MgCl 2 11m

Chromatite, CaCr04 7 Chrysoberyl, BeAl 2 0 4 9 Cinnabar, HgS 4 Claudetite, As 2 03 3m

Clausthalite, PbSe 5 Clinobisvanite , BiV04 3m

Copper, Cu 1 Cordierite, Mg2 Al 4 Si 5 0 18 lm

Corundum, A1 2 0 3 9 Cotunnite, PbCl 2 12m

Covellite, CuS 4 Cristobalite (a or low) Si02 (tetragonal) 10

Vol. or Page Sec. Page

51 Cristobalite (a or low) Si02 24 (tetragonal, calculated pattern) 15m 180

11 Cristobalite (B or high) Si02 (cubic) 1 42

82 Cryolithionite, Li 3Na 3Al2 F 12 9m 23

22 Cryptohalite, (NH4 ) 2 SiF6 5 5 67 Cuprite, Cu2 0 2 23

65 ^Diamond, C 2 5 16 *Diaspore, A1 2 0 3 'H2 0 3 41

14 Diopside, CaMg(Si0 3 ) 2 5m 17 52 *Dravite, NaMg 3Al 6B 3 Si 6027 (0H) 4 ... 3m 47

53 Eitelite, Na 2 Mg(C03 ) 2 11m 56

44 Elpasolite, K2NaAlF6 9m 43

62 -Enstatite, MgSi03 6 32

6 Epsomite, MgS04 -7H2 0 7 30

51 Erythrosiderite, K2FeCl 5 -H20 14m 27

18 Eskolaite, Cr 2 0 3 5 22

30 Ettringite, Ca 6Al 2 S 3 0 18 -31H2 0 8 3 12 Fairchildite, K 2 Ca(C03 ) 2 8m 48

3 Fluorapatite, Ca 5F(P04 ) 3 3m 22

57 Fluorite, CaF2 1 69

13 Forsterite, Mg2 Si04

1 83

37 Franklinite, ZnFe 2 0 4 9m 60

17 Fresnoite, Ba 2 TiSi 2 08 9m 14

54 Gahnite, ZnAl 2 0 4 2 38

20 Galaxite, MnAl 2 04

9 35

13 Galena, PbS 2 18

95 Gaspeite, NiC03 lm 36

63 Geikielite, MgTi03 5 43

38 Gersdorffite, NiAsS lm 35

46 Glauberite, Na 2 Ca(S04 ) 2 6m 59

36 Gold, Au 1 33

57 Goslarite, ZnS04 -7H20 8 71

30 Greenockite, CdS 4 15

47 *Groutite, MnO(OH) 11m 97

52 Halite, NaCl 2 41

95 Hausmannite, Mn3 0 4 10m 38

12 *Hemimorphite, Zn4 (0H) 2 Si 2 0 7 -H2 0 .. 2 62

51 Hetaerolite, ZnMn2 0 4 10m 61

30 Hieratite, K2 SiF65 50

50 Huebnerite, MnW04 2m 24

64 Humboldtine, FeC2 0 4 '2H2 0 10m 24

54 Huniite, Mg 7 F2 Si 3 0 12 lm 30

61 Hydrophilite, CaCl 2 11m 18

56 Ilmenite, FeTi03 15m 34

56 Indialite, Mg2 Al 4 Si 5 0 18 lm 29

8 Iodargyrite, Agl 8 51

29 Iron, a-Fe 4 3

39 Jacobsite, MnFe2 0 4 9 36

3 -Julgoldite,

44 Ca 2Fe 3Si 30 10 (0H,0) 2 (0H) 2 10m 72

94 Kalistrontite, K2 Sr(S04 ) 2 14m 31

13 Kremersite, (NH4) K) 2 FeCl 5 -H2 0 14m 8 10 Langbeinite, K 2 Mg2 (S0 4 ) 3 6m 40

17 Lautarite, Ca(I03 ) 2 14m 12

9 Lead, Pb 1 34

38 -'Leucophanite, NaCaBeFSi 2 06 8m 138

14 Lime, CaO 1 43

15 Lime, CaO (calculated pattern) .... 14m 49

28 Litharge, PbO (red) 2 30

3 Lithiophosphate , Li 3 P04 4m 21

23 Loellingite, FeAs 2 10 34

13 Loeweite, Na 12Mg 7 (S0 4 ) 13 • 15H2 0 14m 35

Lopezite, K2 Cr 2 0 7 15m 47

48 Macedonite, PbTi03

5 39

Natural mineral 198
Vol. or

Sec. Page

Magnesiochromite , MgCr2 0 4

9 34

Magnesite, MgC03 7 28

Magnetite, Fe 30 4 5m 31

Malachite, Cu2 (0H) 2 C0 3 10 31

Manganolangbeinite , K2Mn2(S0 4 )3 ... 6m 43

Manganosite, MnO 5 45

Marshite, Cul 4 38

Mascagnite, (NH4 ) 2 S0 4

9 8 Massicot, PbO (yellow) 2 32

Matlockite, PbFCl 13m 25

Matteuccite, NaHS04 -H 2 0 9m 52

Mayenite, Ca 12Al 140 33 9 20

Melanterite, FeS04 -7H 2 0 8m 38

*Meliphanite

,

Na.esCai^yBeAl^sSi^gyOg^sF^s 8m 135

Metaborite, HB02 4m 27

Metacinnabar , HgS 4 21

Miargyrite, AgSbS 2 5m 49

*Millerite, NiS lm 37

Minium, Pb 3 0 4 8 32

Mitscherlichite, K 2 CuCl 4 -2H2 0 9m 34

Molybdenite, MoS2 5 47

Molybdite, Mo0 3 3 30

Monteponite, CdO 2 27

Montroydite, HgO 9 39

Mullite, Al 6 Si 2 0 13 3m 3 Nantokite, CuCl 4 35

-Newberyite, MgHP04 -3H2 0 7m 139

Niter, KN03 3 58

Nitrammite, NH4N03

7 4 Nitrobarite, Ba(N03 ) 2 11m 14

Norbergite, Mg3F 2 Si04 10 39

Oldhamite, CaS 7 15

Otavite, CdC037 11

Oxammite, (NH 4 ) 2 C 2 0 4 -H2 0 7 5 Palladium, Pd 1 21

Palmierite, K2 Pb(S04 ) 2 14m 30

*Paratellurite, Te02 10 55

Paratellurite, Te027 56

Periclase, MgO 1 37

Perovskite, CaTi03 9m 17

-Phenakite, Be 2 Si04 8 11

Picromerite, K2 Mg(S04 ) 2 -6H2 0 8m 54

*Pirssonite, Na 2 Ca(C03 ) 2 -2H2 0 9m 106

Platinum, Pt 1 31

Portlandite, Ca(0H) 2

1 58

Potash alum, KA1(S04 ) 2 -12H2 0 6 36

Powellite, CaMo04 6 22

Pyrargyrite, Ag 3 SbS 3 5m 51

Pyrite, FeS 2 5 29

-Pyroaurite, Mg6Fe 2 C03 (0H) 16 -4H2 0 10m 104

Pyrolusite, B-Mn02 10m 39

Pyrope, Mg3Al 2 (Si0 4 ) 3 4m 24

Pyrophanite, MnTi03 15m 42

"Quartz, Si02 (a or low) 3 24

Rammelsbergite , NiAs 2 10 42

Retgersite, NiS04 -6H2 0 7 36

Rhodochrosite, MnC03 7 32

Romarchite, SnO 4 28

Rutile, Ti02 7m 83

Safflorite, CoFeAs 4 10 28

Salammoniac, NH4 C1 1 59

Sanbornite, B-BaSi 2 0 5 13m 10

Sanmartinite , ZnW04 2m 40

Scacchite, MnCl 2 8m 43

*Scheelite, CaW04 6 23

Schultenite, PbHAs0 4 14m 18

Selenium, Se 5 54

Selenolite, Se02 7m 60

Vol. or

Sec. Page

Sellaite, MgF2 4 33

Senarmontite , Sb 2 0 3 3 31

Shcherbinaite, V 2 0 5 8 66

*Siderite, FeC03 15m 32

Silver, Ag 1 23

Silver, Ag (reference standard) ... 8m 2 -Sjogrenite, Mg6Fe 2 C0 3 (0H) 16 -4H2 0 10m 103

Skutterudite, CoAs 3 10 21

*Smithsonite, ZnC03 8 69

Soda alum, NaAl(S04 ) 2 -12H2 0 15m 68

"Sodalite, Na 8 Si 6Al 60 24Cl 2 7m 158

Soda niter, NaN03 6 50

Sphaerocobaltite, CoC03 10 24

Sphalerite, ZnS 2 16

Spinel, MgAl 2 0 4 9m 25

Stibnite, Sb 2 S 3 . 5 6 Stilleite, ZnSe 3 23

Stolzite, PbW04 5m 34

Strontianite, SrC03

3 56

Struvite, MgNH4P04 -6H2 0 3m 41

Sulfur, S (orthorhombic) 9 54

Sylvite, KC1 1 65

Syngenite, K2 Ca(S0 4 ) 2 -H20 14m 25

Tellurantimony , Sb 2 Te 3 3m 8 ^Tellurite, Te02 9 57

Tellurium, Te 1 26

Tellurobismuthite, Bi 2 Te 3 3m 16

Tenorite, CuO 1 49

Teschemacherite, NH4HC03 9 5 Thenardite, Na 2 S04 2 59

Thermonatrite, Na 2 C03 -H 2 0 8 54

-Thomsenolite, NaCaAlF6 -H2 0 8m 132

Thorianite, Th021 57

Thortveitite, Sc 2 Si 2 0 7 7m 58

Tiemannite, HgSe 7 35

Tin, a-Sn (cubic) 2 12

Tin, B-Sn (tetragonal) 1 24

"'Topaz, Al 2 Si04 (F,0H) 2 lm 4 Trevorite, NiFe 2 0 4 10 44

*Trona, Na 3H(C03 ) 2 -2H 2 0 15m 71

Tschermigite, NH4A1 (S0 4 ) 2

• 12H20 ... 6 3 Tungstenite, WS 2 8 65

Uraninite, U02 2 33

Uvarovite, Ca 3Cr2 (Si0 4 ) 3 10 17

"-Valentinite, Sb 2 0 3 10 6 Vanthoffite, Na 6Mg(S04 ) 4 15m 72

Villiaumite, NaF 1 63

Wakefieldite, YV04 5m 59

Willemite, Zn2 Si047 62

Witherite, BaC03

2 54

Wulfenite, PbMo047 23

Wurtzite, ZnS 2 14

-'Xanthoconite, Ag3AsS 3 8m 126

Xenotime, YP048 67

Zinc, Zn 1 16

Zincite, ZnO 2 25

Zinkosite, ZnS047 64

*Zircon, ZrSi04 4 68

Zircosulfate, Zr(S04 ) 2 -4H2 0 7 66

199
NBS-1 14A (REV. 1 1-77)

U.S. DEPT. OF COMM.

BIBLIOGRAPHIC DATA

SHEET

1. PUBLICATION OR REPORT NO.

NBS

Monograph 25 - Section 15

2. Gov't Accession

No.

3. Recipient's Accession No.

4. TITLE AND SUBTITLE

Standard X-ray Diffraction Powder Patterns

Section 15 - Data for 112 Substances

5. Publication Date October 1978

6. Performing Organization Code

7. author(S) m.C. Morris. H.F. McMurdie, E.H. Evans, B. Paretzkin

T.H. de Croat, R.S.WppVs, R..T. Npwhprry, f..K. Hnhhard, S..T. Carmdl

8. Performing Organ. Report No.

i . p o£ '-mnr,, ri.i).wp.pns,.K.,i. Npwhprry.

9. PERFORMING ORGANIZATION NAME AND ADDRESS ' 10. Project/Task/Work Unit No. National Bureau of Standards

Department of Commerce

Washington, DC 20234

JCPDS —Internation Centre for

Diffraction Data

Swarthmore, PA 19081

11. Contract/Grant No.

12. Sponsoring Organization Name and Complete Address (Street, City, State, ZIP) 13. Type of Report & Period

Covered

14. Sponsoring Agency Code

15. SUPPLEMENTARY NOTES

Library of Congress Catalog Card Number: 53-61386

16. ABSTRACT (A 200-word or less factual summary of most significant information. If document includes a significant

bibliography or literature survey, mention it here.)

Standard x-ray diffraction patterns are presented for 112 substances.

Fifty-four of these patterns represent experimental data and 58 are calculated.

The experimental x-ray powder diffraction patterns were obtained with an x-ray

diffractometer . All d-values were assigned Miller indices determined by com- parison with computed interplanar spacings consistent with space group extinctions. The densities and lattice constants were calculated and the refractive

indices were measured whenever possible. The calculated x-ray powder diffraction patterns* were computed from published crystal structure data. Both peak

height and integrated intensities are reported for the calculated patterns.

17. KEY WORDS (six to twelve entries; alphabetical order; capitalize only the first letter of the first key word unless a proper name; separated by semicolons) Crystal structure; integrated intensities; lattice constants;

peak intensities; powder patterns; reference intensities; standard; x-ray

diffraction.

18. AVAILABILITY |Xj Unlimited

I ! For Official Distribution. Do Not Release to NTIS

KX! Order From Sup. of Doc, U.S. Government Printing Office

Washington, D.C. 20402, SD Stock No. SN00H>03 -

I | Order From National Technical Information Service (NTIS)

Springfield, Virginia 22151

19. SECURITY CLASS

(THIS REPORT)

UNCLASSIFIED

20. SECURITY CLASS

(THIS PAGE)

UNCLASSIFIED

21. NO. OF PAGES.

204

22. Price

$4.00

USCOMM-DC 66039-P7I
a review copy, write Journal of

search, National Bureau of Standards,

DEPARTMENT OF COMMERCE

ishington, D.C. 20234

Subscribe now -

The new

National Bureau

of Standards

Journal

The expanded Journal of Research of the National

Bureau of Standards reports NBS research and

development in those disciplines of the physical

and engineering sciences in which the Bureau is active. These include physics, chemistry, engineering, mathematics, and computer sciences. Papers

cover a broad range of subjects, with major

emphasis on measurement methodology, and the

basic technology underlying standardization. Also

included from time to time are survey articles on

topics closely related to the Bureau's technical

and scientific programs. As a special service to subscribers each issue contains complete citations to all recent NBS publications in NBS and non- NBS media. Issued six times a year. Annual subscription: domestic $17.00; foreign $21.25. Single

copy, $3.00 domestic; $3.75 foreign.

• Note : The Journal was formerly published in

two sections: Section A "Physics and Chemistry" and Section B "Mathematical Sciences."

NBS Board of Editors

Churchill Eisenhart,

Executive Editor (Mathematics)

John W. Cooper (Physics)

Donald D. Wagman (Chemistry)

Andrew J. Fowell (Engineering)

Joseph O. Harrison (Computer Science)

Stephen J. Smith (Boulder Labs.)

bscription Order Form

ter my subscription to NBS Journal of Research

$17.00. Add $4.25 for foreign mailing. No additional postage is uired for mailing within the United States or its possessions.

FR —File Code 2Q)

Subscription to:

Remittance Enclosed (Make checks payable

to Superintendent of Documents)

Charge to my Deposit Account No.

Name-First, Last

1 II II 1 1 1 1 II 1 1 1 II 1 1 1 1 1 I 1 Company Name or Additional Address Line

1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 II 1 1 1 1 1 1 1

Street Address

1 1 II 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1

City State Zip Code

MAIL ORDER FORM TO:

Superintendent of Documents

Government Printing Office

Washington, D.C. 20402

NBS TECHNICAL PUBLICATIONS

PERIODICALS

JOURNAL OF RESEARCH—The Journal of Research

of the National Bureau of Standards reports NBS research

and development in those disciplines of the physical and

engineering sciences in which the Bureau is active. These

include physics, chemistry, engineering, mathematics, and

computer sciences. Papers cover a broad range of subjects,

with major emphasis on measurement methodology, and

the basic technology underlying standardization. Also in- cluded from time to time are survey articles on topics closely

related to the Bureau's technical and scientific programs. As

a special service to subscribers each issue contains complete

citations to all recent NBS publications in NBS and non- NBS media. Issued six times a year. Annual subscription:

domestic $17.00; foreign $21.25. Single copy, $3.00 domestic;

$3.75 foreign. Note: The Journal was formerly published in two sections: Section A "Physics and Chemistry" and Section B "Mathematical Sciences."

DIMENSIONS/NBS

This monthly magazine is published to inform scientists,

engineers, businessmen, industry, teachers, students, and

consumers of the latest advances in science and technology,

with primary emphasis on the work at NBS. The magazine

highlights and reviews such issues as energy research, fire protection, building technology, metric conversion, pollution

abatement, health and safety, and consumer product per- formance. In addition, it reports the results of Bureau pro- grams in measurement standards and techniques, properties

of matter and materials, engineering standards and services,

instrumentation, and automatic data processing.

Annual subscription: Domestic, $1 1 .00; Foreign $13.75

NONPERIODICALS

Monographs—Major contributions to the technical liter- ature on various subjects related to the Bureau's scientific and technical activities. Handbooks—Recommended codes of engineering and industrial practice (including safety codes) developed in cooperation with interested industries, professional organizations,

and regulatory bodies.

Special Publications—Include proceedings of conferences

sponsored by NBS, NBS annual reports, and other special

publications appropriate to this grouping such as wall charts,

pocket cards, and bibliographies.

Applied Mathematics Series—Mathematical tables, manuals, and studies of special interest to physicists, engineers,

chemists, biologists, mathematicians, computer programmers,

and others engaged in scientific and technical work.

National Standard Reference Data Series—Provides quantitative data on the physical and chemical properties of

materials, compiled from the world's literature and critically

evaluated. Developed under a world-wide program co- ordinated by NBS. Program under authority of National

Standard Data Act (Public Law 90-396).

NOTE: At present the principal publication outlet for these

data is the Journal of Physical and Chemical Reference

Data (JPCRD) published quarterly for NBS by the American Chemical Society (ACS) and the American Institute of

Physics (AIP). Subscriptions, reprints, and supplements

available from ACS, 1155 Sixteenth St. N.W., Wash., D.C.

20056.

Building Science Series—Disseminates technical information

developed at the Bureau on building materials, components,

systems, and whole structures. The series presents research

results, test methods, and performance criteria related to the

structural and environmental functions and the durability

and safety characteristics of building elements and systems.

Technical Notes—Studies or reports which are complete in themselves but restrictive in their treatment of a subject.

Analogous to monographs but not so comprehensive in scope or definitive in treatment of the subject area. Often

serve as a vehicle for final reports of work performed at NBS under the sponsorship of other government agencies.

Voluntary Product Standards—Developed under procedures

published by the Department of Commerce in Part 10, Title 15, of the Code of Federal Regulations. The purpose

of the standards is to establish nationally recognized requirements for products, and to provide all concerned interests with a basis for common understanding of the characteristics

of the products. NBS administers this program as a supplement to the activities of the private sector standardizing

organizations.

Consumer Information Series—Practical information, based on NBS research and experience, covering areas of interest

to the consumer. Easily understandable language and

illustrations provide useful background knowledge for shopping in today's technological marketplace.

Order above NBS publications from: Superintendent of

Documents, Government Printing Office, Washington, D.C.

20402.

Order following NBS publications—NBSIR's and FIPS from

the National Technical Information Services, Springfield, Va. 22161.

Federal Information Processing Standards Publications

(FIPS PUB)—Publications in this series collectively constitute the Federal Information Processing Standards Register.

Register serves as the official source of information in the

Federal Government regarding standards issued by NBS

pursuant to the Federal Property and Administrative Services Act of 1949 as amended, Public Law 89-306 (79 Stat. 1127), and as implemented by Executive Order 11717

(38 FR 12315, dated May 11, 1973) and Part 6 of Title 15

CFR (Code of Federal Regulations).

NBS Interagency Reports (NBSIR)—A special series of

interim or final reports on work performed by NBS for outside sponsors (both government and non-government).

In general, initial distribution is handled by the sponsor;

public distribution is by the National Technical Information

Services (Springfield, Va. 22161) in paper copy or microfiche

form.

BIBLIOGRAPHIC SUBSCRIPTION SERVICES

The following current-awareness and literature-survey bibli- ographies are issued periodically by the Bureau:

Cryogenic Data Center Current Awareness Service. A litera- ture survey issued biweekly. Annual subscription: Domestic, $25.00; Foreign, $30.00.

Liquified Natural Gas. A literature survey issued quarterly.

Annual subscription: $20.00.

Superconducting Devices and Materials. A literature survey

issued quarterly. Annual subscription: $30.00. Send subscription orders and remittances for the preceding bibliographic

services to National Bureau of Standards, Cryogenic Data

Center (275.02) Boulder, Colorado 80302.
U.S. DEPARTMENT OF COMMERCE

National Bureau of Standards

Washington. D.C. 20234

OFFICIAL BUSINESS

Penalty for Private Use. $300

POSTAGE AND FEES PAID

U.S. DEPARTMENT OF COMMERCE

COM-215

SPECIAL FOURTH-CLASS RATE

BOOK