AlllDD ^flflSfiB

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NATL INST OF STANDARDS & TECH R.I.C.

A1 11 00988583

/NBS monograph

QC100 .U556 V25-14;1977 C.I NBS-PUB-C 19 NBS MONOGRAPH Z5— SECTION 14

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

Standard X-ray Diffraction

Powder Patterns

QC—

100

U556

h.25-lL\

1977
NATIONAL BUREAU OF STANDARDS

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I06

9(0 Standard X-ray Diffrtction

^'^^ Powder Patterns - Section 14-Data for 68 Substances •^..^v^.i. « zrw.

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

Boris Paretzkin, Johan H. de Groot, and Rainer Newberry

Joint Committee on

Powder Diffraction Standards

Camden R. Hubbard and Simon J. Carmel

Institute for Materials Research

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

U A , NATIONAL BUREAU OF STANDARDS, Ernest Ambler, Acting Director

* \ 4

Issued September 1977
Library of Congress Catalog Card Number: ,53-61386

National Bureau of Standards Monograph 25

Section 14 — Data for 68 Substances

Nat. Bur. Stand. (U.S.), Monogr. 25-Sec. 14, 143 pages (Sept. 1977)

CODEN: NBSMA6

U.S. GOVERNMENT PRINTING OFFICE

WASHINGTON: 1977

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

Price $2.75. Stock No. 003-003-01842-2
CONTENTS

Page

Introduction 1

Experimental patterns:

Ammonium iron chloride hydrate,

(NHi^) 2FeCl5-H20 7 Ammonixjm potassium iron chloride

hydrate (kremersite)

,

(NHi^jK) 2FeCl5-H20 8

Ammonium strontium chromiiim oxide,

(NKt^)2Sr(Cr04)2 9 Barium vanadium oxide, (VOlj) 2- • • 10

Calcium iodate (lautarite),

Ca(I03)2 12

Calcium iodate hydrate,

Ca (IO3) 2'6H20 13

Cesium iron chloride hydrate,

CS2FeCl5-H20 14

Copper phosphate, Cu(P03)2 15

Lead chromium oxide, Pb2Cr05 16

Lead hydrogen arsenate (schultenite)

,

PbHAsOt^ 18

Lithium silicate, Li2Si03 19

Lithium tantalum oxide, LiTa03 20

Manganese phosphate, Mn(P03)2 21

Nickel phosphate, Ni{P03)2 22

Potassium barium chromium oxide,

K2Ba(CrOi^)2 23

Potassiiim barium molybdenum oxide,

K2Ba(MoOi^)2 24

Potassium calcium sulfate hydrate

(syngenite) , K2Ca (SOi^) 2 •H2O 25

Potassium iron chloride hydrate

(erythrosiderite) , K2FeCl5 • H2O . . 27

Potassium lead chromium oxide,

K2Pb(Cr04)2 28

Potassium lead molybdenum oxide,

K2Pb(MoOit)2 29

Potassium lead sulfate (palmier ite)

,

K2Pb(SOt,)2 30

Potassium strontium sulfate

(kalistrontite) , K2Sr(SOi+)2 31

Rubidixom barium chromium oxide,

Rb2Ba (CrOi^) 2 32

Rubidium iron chloride hydrate,

Rb2FeCl5«H20 33

Rubidium lead chromium oxide,

Rb2Pb(Cr04)2 34

Sodium magnesium sulfate hydrate

(loeweite), Nai 2^97 (SOi^) 1 3

• I5H2O 35

Sodium manganese sulfate hydrate,

Nai2Mn7 1 3-15H20 37

Calculated patterns:

Acetanilide, C5H5NHCOCH3 38

Allobarbital, C10H12N2O3 41

Calcium carbonate (aragonite)

,

CaC0 3 44

Calcium oxide (lime), CaO 49

Cerium zinc, CeZn3 50

Cerium zinc, CeZn5 53

Ceriiom zinc, Ce2Zni7 55

Cesiiam cerium chloride, CS2CeCl5... 58

Chlorpromazine, Ci7HigClN2S 60

Page

Chromium cobalt silicide,

CogCrisSig 62

Cobalt copper tin, CoCu2Sn 64

Cobalt gallium hafnium, Co2GaHf.... 65

Cobalt gallium niobium, Co2GaNb. . . . 66

Cobalt germanium, Co3Ge2 67

Cobalt germanium hafnium,

CoigGeyHfg 69

Cobalt germanium niobium,

CoigGeyNbg 71

Cobalt germanium tantalum,

CoisGeyTag 73

Cobalt hafnium tin, C02HfSn 75

Cobalt holmium, C02H0 76

Cobalt iron sulfide, CogFeSg 77

Cobalt iron vanadium,

Coit, 35Fei3,it7Vi2,18 79

Cobalt manganese silicide, Co2MnSi. 81

Cobalt molybdenum, C03M0 82

Cobalt phosphide, CoP 83

Cobalt phosphide, CoP 3 85

Cobalt Plutonium, C0PU2 87

Cobalt Plutonium, CoPug 89

Cobalt Plutonium, C02PU 91

Cobalt Plutonium, C03PU 92

Cobalt Plutonium, C017PU2 94

Cobalt praseodyjaium, Co2Pr 97

Cobalt rhodium sulfide, CogRhSg.... 98

Cobalt ruthenium sulfide, CogRuSg.. 100

Cobalt tantalum silicide,

Coi6Ta6Si7 102

Cobalt titanium silicide,

Coi6Ti6Si7 104

Diazepam, C15H13CIN20 106

(N,N)-Dimethyltryptamine, Ci2HigN2. 109

Methapyrilene hydrochloride,

CiitH20ClN3S 112

Silicon nitride, f3-Si3Ni4. 116

Vanadium sulfide, a-V^S 118

Vanadium sulfide, 6-V3S 120

Cumulative indices:

(Circular 539, Volumes 1-10 and

Monograph 25, Sections 1-14 inclusive)

1. Inorganic 123

2. Organic 136

3. Mineral 137

iii
ERRATA

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

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.

Circular 539

VOX . ± f P- o / 1, P- 78

2, P- 28

3, P- 27

4, P- 67

5, P- 30

6, P- 41

10, P- A

Monograph 25

Sec. 5, P- 11

11, P- 39

12, P- ii: 12, P- 42

13, P- 26

13, P- 36

13, P- 79

Density should be 2.749 g/cm^

In the test for chemical analysis, the word should be "thiocyanate.

Previous erratum (Mono. 25, Sec. 5) changed the space group to Ia3. Change also the following indices: for d = 2.068, 1.808, 1.491, 1.1646, and 1.1110, use hkJl ^ 431, 433, 543,

833, and 851 respectively.

"t're'vious erratum (Mono. 25, Sec. 5) changed the space group to Ia3. Change also the following indices: for d = 1.9301, 1.6885, and 1.3924, use hk£ = 431, 433, and 543 respectively.

In the lattice constants, the NBS values for "b" and "c" should be interchanged. Because

"b" and "c" are so nearly equal, a few indices may also need to be changed.

At hkJl = 321 , "d" should be 1.4479. At hkJ, = 631 , "d" should be 0.7987.

Delete "Cdl2-type structure." Insert "K2GeF5 is used as a structure type."

Formula in title should be AIPOlj.

At hkJi. = 002, d should be 4.401.

Add this structural information: "The cixbic cell given with Z = is a pseudo-cell. The

true cell with Z = 1 has random voids in the Hg position."

The formula for magnesium titanium oxide should be Mg2TiOit.

The text and the references at the end should both have the year 1975 for the reference

to McMurdie et al.

At d = 1.648, the hkJl's should be 442,530.

At d = 2.423, the intensity should be 20.

Density should be 8.605.

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, $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.

Also, until the present supply is exhausted, the publication numbers marked by an asterisk are for

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

Order Sections 11, 12, and 13 respectively, by catalog no. SN 003-003-01234-3, $1.55; SN 003-003-01376-5,

$1.50; or C13.44:25/Sec. 13, $1.80. (Add 25% additional for other than U. S. mailing).

NBS Publication Number NBS Publication Number

Circular 539, Volume 1 PB 178 902

Volume 2 PB 178 903

Volume 3 PB 178 904

Volume 4 PB 178 905

Volume 5 PB 178 906

Volume 6 PB 178 907

Volume 7 PB 178 908

Volume 8 PB 178 909

Volume 9 PB 178 910

Volume 10 PB 178 911

Monograph 25, Section 1 PB 178 429

Section 2 PB 178 430

Section 3 PB 178 431

Section 4 Section 5 Section 6 Section 7 Section 8 PB 194 872

Section 9 COM 72-50002

Section 10 COM 72-51079

*Section 11 COM 74-50183

Section 12 COM 75-50162

Section 13

iv
STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Section 14. Data for 68 Substances

by

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

Boris Paretzkin, and Johan H. de Groot

Assisted by Rainer J. Newberry*

Joint Committee on Powder Diffraction Standards

and

Camden R. Hubbard and Simon J. Carmel

National Bureau of Standards

Standard x-ray diffraction patterns are presented for 68 substances. Twentyseven of these patterns represent experimental data and 41 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 EXPERIMENTAL POWDER PATTERNS

The Powder Diffraction File is a continuing

compilation of diffraction patterns gathered from

many sources. Produced and published by the Joint

Committee on Powder Diffraction Standards,-^ the

File is used for identification of crystalline

materials by matching d-spacings and diffraction

intensity measurements. Under the partial sponsorship of the Joint Committee, 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 68 compounds

(27 experimental and 41 calculated patterns) , and

is the twenty-fourth of the series of "Standard

X-ray Diffraction Powder Patterns."^

Present address: c/o Geology Dept., Stanford

Univ., Stanford, Calif. 04305

•'Joint Committee on Powder Diffraction Standards,

1601 Park Lane, Swarthmore, PA. 19081. This

Pennsylvania non-profit corporation fxanctions 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

Cristallographie.

Sampi

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 , in some cases, 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]

.

The names of the sample colors were selected

from the ISCC-NBS Centroid Color Charts [1965]

.

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

mixed with an internal standard (approximately

5 wt. percent tungsten powder) . If tungsten lines were found to interfere with sample lines, sil- ver or silicon was used in place of tungsten. If

the internal standard correction vatried along the

length of the pattern, linear interpolations were

used. To avoid errors associated with aberrations

at the very top of peaks , the readings of 20 were taken at positions about 20 percent of the way

down from the top, and in the center of the peak

width. The internal standard correction for each

region was then applied to the measured value of

20. We have reported all data as Kaj peaks

because the internal standard corrections for all

regions were established in terms of the Ka^^ wavelength.

"See previous page for other published volumes.
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 20 Angles, CuKaj A = 1.540598A

hkH 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

86.995

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^

[Hubbard et al. 1975] . D-spacing results using

SRM 540 will be in agreement with patterns

recorded in this series of monographs since 1955.

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: X (CuKoj , peak)=

1.54059BA [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

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. , 1953]

assigned hkJ-'s and refined the lattice constants.

Cell refinement was based only upon 2Qq-^^ values

which could be indexed without ambiguity. The

program minimized the value £ (9obs~Qcalc) ^ • The

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

reciprocal cell parameters were determined from

the inverse matrix of the noirmal 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. In indexing

cubic patterns, multiple hki'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.

Densities . These were calculated from the

specified lattice constants, the Avogadro number

6.0220943 x 10^^ [Deslattes et al. 1974] and

atomic weights published by lUPAC [1972]

,

Intensity measurements . it was found that

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

[1948] . In order to avoid the orientation effects

which occur when powdered samples are packed or pressed, a sample holder was made that had in its

top face a rectangular cavity which extended to one end of the holder. To prepare the sample, a glass slide was clamped over the top face to form

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

powdered sample was allowed to drift into the end

opening while the holder was held in a vertical

2
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/Icorundum - The

reference intensity ratio, I/I , has been 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

[Visser and de Wolff, 1964] . The ratio is tabulated for copper Ka 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, x and x (x = 1-x ), intensities 1(h)

s c s c —

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

26, to provide indications of possible preferred

orientation, extinction, or other systematic

errors. The reference intensity ratio is then

given by

I (ho)

I (113)

c

l""^k)

c —

I (h)

Kh)

Kk)

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.

From these data, an estimated standard

deviation, A , (given in parentheses) , was obtained from

i^l -<I/I,>I

where n is the number of measurements of the

reference intensity ratio.

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 A(CuKai)=

1.540598^ [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, [1952]. 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,

. ' s in the

ID the isotropic B's or the anisotropic

fo 1 lowing expre ss ions

:

(-B sin20)/A2

• (h^Bj i+k2g22+<^ 33 3+2hkei2+2h«.6i s+^US-zs)

Other thermal pareimeters were converted to one of

these two forms. The isotropic parameters were

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:

I/I. These values yield the tabulated average

B = 4

>1 1P22P33

a*2 b^ 2 c*2

3
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 computed from the

right hand side of the equation:

,abs M.Lp. F.T,

= 1 1 ' 1 1

'

where:

F is the structure factor

T is the thermal correction

Lp = H-cos^29

sin^6cose

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 {1^^^) . Relative intensities were rounded

to the nearest integer value before being listed,

and reflections with i^^l less than 0.7 were

omitted.

Scale factor (integrated intensities) . The

scale factor, y , was defined to convert the tabulated rrel to the "absolute/relative"

That is:

scale

[Hubbard, Evans ana Smith, 19/5]

M ' Lp '

I F ' T ' p Y

= 200yV^

and

,abs

Yl

rel

The primes denoted the values for the largest

integrated intensity. In earlier Monographs

(1969-1975), a different scale factor, k^BS/ was reported which is related to y

:

From y, the theoretical value of the Reference

Intensity Ratio, I/I , was calculated:

PYP

I/I,

c c

where p is the density and the subscript c represents corundum (a-Al203)

.

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, 1/ln was not included and any

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

I/I^ and Y are each based on the single

strongest reflection, not on the overlapping sum

of superimposed reflections.

Peak intensities . The purpose of calculating

peak intensities 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 ai and the a 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 29 are given in the table below] . The

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

re.'^lections several reflections could have identical or similar 29 angles and produce only one composite peak in the simulated pattern. The 29 angle of the composite peak was assigned the hki

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

contributed more than 10% of the intensity toward

the composite peak intensity, a plus sign (+) was appended to the Tnki. Peaks due solely to 02 lines were omitted. If an 01 j peak and an 02 peak overlapped, the a I reflection was listed only when it

contributed a significant intensity (>10%) at the

peak 26.

The peak search routine located peaks only

at 29 angles which were a multiple of 0.02°.

29 CuKaj FWHM29 CuKaj 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

IBS 2yV^

4
REFERENCES

Alexander, L. , Klug, H. P. and Kuiimer, 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. Piiblished jointly

by the U. S. Department of Commerce, National

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

and the Joint Committee on Powder Diffraction

Standards, Swarthmore, PA 19081).

Deslattes, R.D. and Renins, 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, (to be published)

.

Hubbard, C. R. , Swanson, H. E. , and Mauer, F. A. (1975). J. Appl. Cryst. S, 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 (1965),

obtainable from the Office of Standard Reference Materials, Room B311, Chemistry Building,

National Bureau of Standards, Washington, D.C.

20234. $5.00 per set. 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, Silicon Powder,

X-ray Diffraction Standard, obtainable from

the Office of Standard Reference Materials,

Room B311, Chemistry Building, National Bureau

of Standards, Washington, D.C. 20234. $52.00

per 10 gram unit.

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

Ammonium iron chloride hydrate, (NH^)2FeCl ^-H^O

Sample

The sample was prepared by slow evaporation at room temperature of an acid aqueous solution of

NH4CI and Feci 3.

Color

Deep reddish orange

Optical Data

Biaxial (+), = 1.755, = 1.77, = 1.82.

2V is large.

Structure

Orthorhombic , Pmnb (62), Z=4, isostructural with

K2FeCl5*H20 (erythrosiderite) [Bellanca, 1947].

The structure of (NHit)2FeCl5'H20 was determined

by Lindqvist [1946, 1948].

NBS lattice constants of this sample:

a = 9.925(3)A

b = 13.713(3)

c = 7.039(2)

Volume o 957.9

Density

(calculated) 1.991 g/cm^

Reference intensity

I/I , =0.8

corundum

References

Bellanca, A., (1947). Ric. Sci. Ricostr. 17_, 1360.

Lindqvist, I., (1946). Ark. Kemi Mineral. Geol.

A24 -, No. 1. Lindqvist, I., (1948). Acta Chem. Scand. 2_, 530.

CuKai A = 1.540598 A; temp. 25±1 °C

O Internal standard Ag, a = 4.08651 A

d(A) I hkl 2e(°)

6.26 8 Oil 14.13

5.74 100 101 15.43

3.64 95 120 15.71

5.29 9 111 16.73

4.96 60 200 17.87

4.92 80 021 18.03

4.39 5 121 20.19

4.01 6 220 22.13

3.836 12 031 23.17

3.579 5 131 24.86

3.515 5 002 25.32

3.492 4 221 25.49

3.426 6 040 25.99

3.410 4 012 26.11

, .082 17 041 28.95

O

r\ (A) J hk)l

3.034 18 231 29.42

Z9^J 122 29 . 87

Z9 D^ 320 29.93

X1 Z9 30.32

^ U 4^ 31.15

2.820 95 240 31. 70

Z9 PI 9 , cS J. Z p^ 919 Z X z 31 . 80

Z9 10.1 , / O / VJ J z 32 . 09

z9 7/19 , 1 hZ J 9Z 1X 32.53

9Z . AP^ DOJ 1 '^9 X o z 33 . 34

2.648 5 222 33.83

Z9 . f^l D± 7/ 'i 941 ^ 4 X 34.24

9 R R 7 A 051 35 . 07

Z . '±0-L D D 35 . 17

50 042 36 . 55

2.432 4 232 36.93

Z9 , JO 9z 5 142 340 37.73

Z . J J. J X X 013 38 . 91

9 "^DP 9 411 38 . 99

z9 > z99z 7/ A 160 40.47

2.214 20 421 40.73

Z9 z909u z xz1 9 242 40. 95

9 "1 7zl 1 1 XX 061 41.50

Z , ±D -J X 3 052 41.73

Z9 TXX^1 X J X1 -J59^ 42.73

2.082 11 431 43.42

Z9 • n/19 U^i Z X1 Q-? 133 44 . 32

6 251 45.53

1 QP/1 /I 252 45 . 58

X1 . Q-3 J?9Z 7 441 45 . 99

1,907 10 520 47.66

X^ PPT OO X po X1 Pi9 vj 1^ , J360U VJ 48 . 34

X • O J 4 25 171 , 432 49 . 10

X1 PI 1 • ox

X

6 352 50 . 34

1 . 782 7 053 51.22

1. 764 5 271 51. 78

X • / H ~J 25 442 , 014 52 . 40

X^ ~'^; XOUpo X o 540 53.28

X1. 71/ X ~J 8 51 9 oao 53.38

X D^X J po 413 54 . 18

1.6696 6 541 54.95

X DO OPl uox 55.10

1.6429 8 181,034 55.92

1.6346 8 461 56.23

1.6304 9 452 56.39

1.6201 6 280,134 56.78

1.5434 5 542,314 59.88
Ammonium potassium iron chloride hydrate, (kremersite) (NH^.K)^ FeCI^-H^O

Sample 0 The sample was prepared by slow evaporation at CuKa 1 A — X. DfiUDyo A ; temp

.

°C room temperature of a 1:1:1 molar aqueous solu- 0 tion of NH^C1, KCi and FeCls- The first Internal standard Si, a = 5 43088 A

crystals formed were used. From a plot of the o cell parameters of the end members of the solid d(A) I hkJl 20 (°) solution series, this sample was determined to

Inf^ r'lncjp -f-o R 1*1 Tnol^^r* T"r^i"in oF NHt. tn K Thic; 5. 72 80 101 15. 48

is similar to the reported analysis of the 5. 61 55 120 15. 78

natural mineral, kremersite, from Mt. Vesuvius 5. 270 7 111 16. 81

[Palache et al. , 1951]. 4. 900 40 200,021 18. 09

3. 820 6 031 23. 27

Color 3. 464 7 221 25

.

70

Deep reddish orange 3. 411 9 040 26. 10

3. 070 16 041 29. 06

3. 016 17 231 29. 60

Structure 2. 966 13 301 30. 11

Orthorhombic , Pmnb (52) , Z=4, isostructural with

KnFpfl [T •HoO and f NHi, ) oFeCl c • HoO Thp qtrnrtiirp 2. 951 9 320 30. 26

of K2FeCl5-H20 was determined by Bellanca [1947]

.

2. 857 25 202 31. 28

2. 800 100 240 31. 93

2. 794 60 212 32. 00

NBS lattice constants of this sample 2. 783 55- 032 32. 14

o a = 9.808(3)A 2

.

601 4 241 34. 45

b = 13.657(4) 2. 548 3 051 35. 20

c = 7.028(2) 2. 451 65 400,042 36. 64

2. 374 4 142 37. 86

2. 310 4 013 38. 95

Volume

941 .

4

2. 277 2 060 39. 54

2. 191 11 421,242 41. 16

2. 157 12 052 41. 84

Density

^ 2. 106 9 152 42. 91

(calculated) 2.175 g/cm . 2. 038 14 133 44. 41

1. 889 7 501 48. 14

Reference Intensity 1. 839 15 432 49. 54 ^ fofii ndnm 1. 800 4 352 50. 66

1. 798 2 243 50. 74

1. 779 4 053 51. 33

References

Bellanca, A. (1947). Ric. Sci. Ricostr. 17_, 1360. 1. 742 7 014 52. 49

Palache, C. , Herman, H. , and Frondel, C. (1951). 1. 7327 13 442 52. 79

Dana's System of Mineralogy (John Wiley & Sons, 1. 6585 4 081 55. 35

Hew York, 7th Ed.) pg. 101. 1. 6541 3 204 55. 51

1. 6193 6 452 56. 81

8
Ammonium strontium chromium oxide, (NH^)2Sr(CrO^)2

Sa.rnple CuKaj A = 1.540598

OA; temp. 25±1 °c

o soj-UT-ion or oxtl-Xo one ox ^i\rii| } 2^\^L\ji^, , j.oxxow X IlL-trX I Id X

O 'H 3 ^ rty f cL — 4 UO D J X A

Xliy Uilt; lUd-IlOCl DL OCIlWaX^ [X^DDJ IIIX^ lUd Ut=X XdX O u d V C otitic:: w I id I- J^x.'w'd>-i k^crciivo wxi-i-Oii o '-Ay y c; o i— v^iicii— d (A) J hk£ 20(°) une coin._pouiia indy dc ol xuwcx oyiiuucLxy

7 . 345 60 003 12 .04

Color 4 , ODO cD lUl 18 .21

Dark orange yellow /I c A a 4 . b4D Ulz 19 .51

lU 1U4 24 .06

O UX LL^ L, "3 3 , 672 006 24 .22

xj^^varTr^n;:^i R^mflfifi^ Z = 3, Isostructural with riexagondx / i\jmv-i-uu/ / ^ t Sr3(POi+)2 and many other double chromates and 3.300 100 015 27 .00

sulfates [Schwarz, 1966]. The structure of 2.881 60 110 31 .02

^MH, i^PVifcin, lo was studied by Miller [1954]. Z . DOU JU "1 1

'3 XX o 33 . 41

• DO ^ X J xu / 33 . 64

NBS lattice constants of this sample: 'I 909 36 .90

0 a = 5.758(1) A 2.411 2 018 37 .26

c = 22.027(4) 2.271 8 024 39 .65

9 9f^f^ q X X D 39 . 75

VUXUlllc Q ^ . XD^ 90 9rmW -J 41 . 61

Z9 . mU X J^ 9n X w xu 44 .95

Density 1.955 2 027 46 .42

(calculated) 2.802 g/cm^ 1.857 6 0 •I'll ,122 49 .01

1 . 848 208 49 . 26

T3 "F V n "1 n"i~^3nCT"i "H^j" r\t: xt:;ifc:iH-.fc: xiiutJiioX uy ± O D U U X z 49 .61

T/T — '>0^'3\

corundum ^ '

J. . / O J

O Z91X'l/il 51 .19

1. 732 125 52 .81

1 PHP rard 19-70 r<^rhwar7 1 Qfifil 1.662 300 55 .23

± > O ^J. 55 .63

r\c XtrXcIiLtio J. . D X ^

/I'I TO"^ 91 7 56 .81

I'xyj xxtrx^ is.,^ ^x^j'iy. rii^i^d iciU oi.'diiUs OX» 1 . 604 3 1 • 0 • 13 57 .40

230. 1.554 2 128 59 .41

1.5481 2 1'1'12 59 .68

1.4682 3 O'O-IS 63 .29

1.4392 5 220 64 .72

1.4319 11 2-1-10 65 .09

9
Barium vanadium oxide, Ba^CVO^)^

Sample

Prepared by heating stoichiometric amounts of

BaC03 and V2O5 at 825 °C, regrinding and re- heating at 860 °C for 1% hours, grinding again

and heating on Meker burner ('vllOO °C) for 10

minutes to improve crystallization.

Color

Colorless

Structure

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

Sr3(POij)2. The structure was determined by

Zachariasen [1948] and refined by Susse and

Buerger [1970]

.

NHS lattice constants of this sample:

a = 5.7845(2) A

c = 21.317(1)

Volume ^ 617.73 a3

Density

(calculated) 5.175 g/cm^

Reference intensity

I/I , = 4.7(4) corundum

Additional patterns

1. PDF card 19-144 [Lubin & Rittershaus

,

Gen'l. Tel. and Electronics, N.Y. (1966)].

2. PDF card 25-1192 [Smith et al., 1974].

3. Zachariasen [1948]

.

References

Smith, D. K., et al., (1974). Annual Report to the Joint Committee on Powder Diffraction Standards . Susse, P., and Buerger, M. J., (1970). Z. Kristallogr. 131 , 161.

Zachariasen, W. H., (1948). Acta Crystallogr. 1_, 263.

0 CuKa I \ = 1.540598 A ; temp

.

25±1 °C

Internal standard W , a = 3 15524

0A

0 a (A) I hkS, 20 ( °)

7.09 4 003 12.47

4.878 11 101 18.17

4.03/ 3 012 19 . 55

3 . 551 12 104 24 . 36 3.247 100 015 27.45

2.893 75 110 30.88

2.487 4 021 36.09

2.439 7 202 35 . 82

2 . 369 9 009 37.95

2.353 3 018 38.22

2.267 11 024 39.72

2. 243 6 115 40.17

2 . 160 40 205 41 . 79

1 . 952 25 1*0' 10 46 . 24

1 . 934 4 027 45.95

1.886 3 211 48.20

1.833 10 119 49.71

1 . 785 3 214 51 .14

1.731 25 125 52.85

1.670 13 300 54.92

1.624 12 0-2-10 55.64

1.543 1 128 59.90

1 . 511 2 306 51 . 30

1.457 4 0' 1* 14 53.85

1 . 445 10 220 64.38

1.421 4 0-0'15 55.55

1.415 13 2-l'10 55.92

1 . 385 1 131 67.53

1 . 3647 3 309 68 . 7 3 1 . 3445 1 134 59 . 91

1.3208 9 315 71.35

1. 3010 2 2>0'14 72.51

1 . 2755 10 1 • 1 • lb "7/1 r\

1 . 24 38 1 / 0 . D 0 1.2 343 4 TOO

1.2324 2 318 11.3,1

1.2015 4 045 79.75

1 . 1864 3 1 • 2 • 14 80 . 97

1 . 1641 5 1* 3' 10 82 . 86

1 . 1235 1 324 86 . 57

1.1095 5 235 87.93

1.0947 4 1'0'19 89.44

1.0933 5 410 89 . 59

1 . 0824 5 3 '0 • 15 90.74

1.0799 5 4*0*10 91 . 01

1.0425 3 0*1*20 95.27

1.0264 2 3*1*14 97.27

1.0239 2 0*2*19 97.57

1.0135 5 2*2*15 98.93

1.0114 7 3*2*10 99.22
Barium vanadium oxide, Ba^{VO^)^ - (continued)

o CuKa 1 X = 1.540598 A ; temp

.

25±1 °C

Internal standard W, a = 3. 16524

OA

o d (A) I hkli. 20(°)

0.9927 2 419 101.78

.9809 2 2'0-20 103.49

.9753 2 505 104 . 34 .9653 4 2' 1-19 105.87

.9641 4 330 106.06

.9288 4 l'2-20 112.07

.9242 3 425 112.91

.9174 2 2- 3' 14 114.21

.9067 2 O'5'IO 116.32

.8802 2 155 122.12

.8729 1 1-3-19 123.87

.8665 1 4-l'15 125.50

11
Calcium iodate (lautarite), 03(10^)2

Sample

The prepaxation was begun by adding an aqueous

solution of Ca(N03)2 to one of HIO3 to precipitate Ca (IO3) 2* 6H2O which was then heated at

160°C. for six hours. It was heated again in a sealed glass tube at 240°C for several hours.

Color

Colorless

Structure

Monoclinic, P2i/n(14), Z=4, distorted perovskite

type. [Gossner and Mussgnug, 1930] . The structure was determined by Gossner, [1937].

NBS lattice constants of this sample:

a = 7.280(1)A

b = 11.304(2)

c = 7.148(1)

e = 106.36(2)°

Volvime „ 564.4

Density

(calculated) 4.588 g/cm^

Reference intensity

^/Wundum= 2.45(4)

Additional Patterns

1. PDF card 1-386, labeled Ca (103)2 but data

is for Ca(I03) 2'H20, briiggenite.

References

Gossner, B. , (1937). Z. Krist. 96^, 381.

Gossner, B. , and Mussgnug, F. , (1930). Z. Krist.

75, 410.

0 CuKai X == 1.540598 A ; temp

.

25+1 °C

Internal standard Ag, a = 4 08651

0A

d(A) I hkH 20 (°)

5.93 12 110 14.93

5.866 5 Oil 15.09

5.779 5 101 15.32

5.651 3 020 15.67

5.139 5 ill 17.24

4. 360 50 021 20.35

4.037 17 121,111 22.00

3.493 65 200 25.48

3.428 85 002 25.97

3. 378 14 211 26.36

0 a (A) I hkS. 20 (°)

3.336 40 210,112 26.70

3.318 30 130 26.85

J . loo 100 131 28. 25

3 . UOl 1 0Xo 221 29. 75

2.931 3 022 30 . 47

2.885 20 202 30.97

2. 840 35 131 31.48

2. 795 13 212 31. 99

2.725 10 211 32. 83

2 . 703 4 112 33 . 12

2.619 2 140 34.21

2.582 2 231 34.71

2. 560 6 230, 132 35. 02

2 . 515 8 221 35 . 67

2 . 328 2 113 38. 65

2.292 5 232 39.27

2.252 2 231 40.01

2 . 240 2 013 , 132 40. 22

2.227 8 321 40 . 48

2. 199 c0 312 41. 01

2.194 5 123 41.11

2.161 18 202 41.77

2 . 151 8 150 41 . 97

2 . 146 5 051 42 . 06

2.122 5 212 42 . 57

2.120 5 023 42.64

2.067 3 223 43.77

2. 038 20 331 , 301 44 . 42

2 . 012 30 133 , 103 45. 02

1. 987 4 330 , 113 45.75

1.926 4 303 47.16

1.917 6 321 47.39

1. 897 9 152, 313 47 . 91

1. 884 9 060 48 . 27

1. 840 3 341 49. 51

1.817 12 061 50.17

1.797 12 340 50.77

1. 793 14 331 50. 90

1 inc. 1 c V>CI A A

L , /Do I4 CO (O C

1. 7500 11 412 52.23

1. 7460 11 243,204 52.35

1. 7255 11 410, 214 53 . 03

1. 7138 14 333 53 . 42

1. 6863 4 213 54 . 35

1.5629 7 261 55.19

1.5582 8 250,162 55.36

1. 5514 6 062 55 . 61

1. 6078 1 053 57 . 25

1 . 5911 4 352 , 343 57 . 91

1. 5836 4

_ - 253 , 234 58 . 21

1.5780 5 262 58.44

1. 5735 5 170,411 58. 62

1.5645 4 261 58.99

1.5602 4 034,162 59.17

1.5293 1 441,421 50.49
Calcium iodate hydrate, Ca{l0^)^-6H^0

Sample

The sample was prepared by adding an aqueous

solution of Ca(N03)2 to one of HIO3. The loss

in weight at leCC indicated that it was a hexahydrate

Color

Colorless

Optical Data

Biaxial, N =1.604, N =1.644, N =1.686, 2V is

large. [Winchell and winchell, 1^64]

.

Structure

Orthorhombic, Fdd2 (43) from precession patterns [Perloff, 1976]. Z=6 (from agreement of

experimental and calculated densities).

NBS lattice constants of this sample

a = 14.866(3)A

b = 23.015(5)

c = 6.392(1)

Volume g 2187. lA^

Density

(calculated) 2.268 g/cm

Reference Intensity

I/I , = 2.4(3) corundum

References

Perloff, A. (1976). Private communication.

Winchell, A. N. , and Winchell, H. (1964) . The

Microscopical Characters of Artificial Inorganic

Solid Substances (Academic Press, New York and

London) p. 109.

CuKai X = 1.540598 A; temp. 25±1 °C

Internal standard W, a = 3. 16524

0A

d(A) I hkS, 20 (°)

5.75 50 040 15.39

5.69 60 111 15.55

4.65 100 131 19.04

3.86 25 311 23.02

3.714 40 400 23.94

3.625 11 151 24.54

3.538 5 420 25.14

3.489 55 331 25.51

3.406 20 260 26.14

3.121 40 440 28.58

0 d(A) I hk2. 20 (°)

3.078 6 022 28.99

2.983 5 351 29.93

2. 936 40 202 30. 42

2. 878 25 080 31. 05

2.867 30 171 31. 17

2.842 8 222 31.45

2.676 19 511 33.46

2. 669 15 460 33. 55

2. 616 55 242 34. 25

2. 544 13 531 35. 25

2.517 16 371 35.64

2.455 3 062 36.57

2 . 370 3 422 37.93

2. 343 18 191 38. 39

2. 331 6 262 38.60

2.275 8 640,480 39.59

2.234 1 442 40.34

2. 198 7 2'10'0 41. 03

2. 142 3 391 42. 15

2. 101 15 113 43. 02

2.081 9 660 43.43

2.055 11 282 44.03

2. 048 8 462 44.18

2. 034 12 133 44. 51

2. 007 5 711 45. 14

1.971 11 l-ll-l 46.02

1.956 7 4'10'0 46.38

1. 951 19 313,731 46. 52

1. 930 6 622 47. 05

1. 917 1 0'12'0,153 47. 39

1.896 4 333 47.95

1.868 9 0'10-2 48.71

1. 853 25 642, 482 49.12

1. 846 20 751, 3* 11'

1

49 . 33

1.802 2 353 50. 62

1.775 11 173 51.43

1.744 4 662 52.42

1. 728 4 513 52 . 96

1. 719 3 771 53. 25

1. 690 6 533 54. 25

1.683 8 373 54.49

1.669 7 4'10'2 54.96

1. 653 6 5* 11-1 55. 55

1. 606 8 2'12"2,2'14*0 57. 34

1. 599 4 004 57.61

1 . 556 2 1.562 3 880 59.11

1.549 3 224 59.65

1.532 6 573 60.37
Cesium iron chloride hydrate, Cs^FeCl^'H^O

Sample

The sample was prepared by slow evaporation

at room temperature of a 2:1 molar aqueous

solution of CsCl and FeCl3.

Color

Deep reddish orange.

Structure

Orthorhombic, Amam(63) , Z=4. Perloff [1976] by

single crystal study found that Cs2FeCl5'H20

was isostructural with CS2RUCI5 '1120 . The structure of Cs2RuCl5'H20 had been determined by

Hopkins et al . [1966].

NBS lattice constants of this sample:

a = 8.070(1)A

b = 17.326(2)

c = 7.435(1)

Volxfflie

p 1039.8

Density

(calculated) 3.302 g/cm 3

Reference intensity

"'''^ '''corundum 1.9(2)

References

Hopkins , T. E. , Zalkin, A . , Templeton, D. H. , and

Adamson, M. G . (1966). Inorg. Chem. 5, 1431.

Perloff, A. (1976). Private communication.

CuKa I \ = 1.540598

0A; temp. 25±1 °C

Internal

0 standard Ag, a = 4.08651 A

d(A) I hkil 20 (°)

6.83 8 Oil 12.95

5.91 7 120 14.97

5.21 4 111 17.00

4.565 40 031 19.43

4.335 6 040 20.47

4.037 45 200 22.00

3.973 100 131 22.36

3.816 5 140 23.29

3.719 25 002 23.91

3.660 4 220 24.30

3.476 12 211 25.61

3.418 3 022 26.05

3.143 10 122,051 28.37

3.024 20 231 29.52

2.950 75 240 30.27

0 d(A) I hk£ 20 (°)

Z . 000 Q0 udu

2.822 55 042 31.68

2.736 95 202 32.71

2.721 45 160 32.89

2.665 5 142 33.60

Z9 R 7 1. D /X A 2.502 2 311 35.86

2.479 4 251 36.20

2.454 4 013 36.59

2.349 2 071,260+ 38.29

zuon 00 . oZ 2.286 4 340 39. 39

2.280 5 062 39.49

2.255 11 171 39.95

2.194 25 162 41.10

Al'iX . Do 2.113 4 322 42.76

2.093 3 180 43.20

2.018 12 400,053 44.89

1.984 12 233 45.70

J. . ^Do Af* JDU ACL fiQ 1.934 2 411 46.94

1.908 4 280 47.62

1.872 4 082 48.60

1.859 11 004 48.97

± . on? 0 jX AO, "XC. 1.829 3 440 49.82

1.823 3 182 49.99

1.804 4 253 50.56

1. 773 8 402,124 51.51

± , / / U xu J / X OX - OX

1.739 18 362,333 52.59

1.711 6 173 53.51

1.697 16 282,451 53.98

1.693 12 I-IO'O 54.12

J, > DD'l -> 1.640 8 442 56.00

1.591 4 2'10-0 57.90

1.587 4 520 58.06

1.573 8 244 58.65

X . 3 / U Q C11 n«in"9 ^0 . / ^ 1.535 6 164 60.25

1.533 5 391 60.34

1.5207 6 093 60.87

1.5126 6 540 61.23

1.5101 6 433 61.34

1.4757 4 480 62.93

1.4565 3 3'10'0 63.86

1.4088 6 560 66.29
Copper phospha te, Cu(P03)2

Sample

The sample was made by heating CUCO3 and HaPOi^

together at 760 °C for 45 minutes.

Color

Very pale green

Structure

Monoclinic, I2/a (15) or la (9), Z = 8, [Beucher

and Grenier, 1968]. Those authors gave the cell

in the settings C2/c (15) or Cc (9)

.

NBS lattice constants of this sample:

a = 11.584(2) A

b = 8.081(2)

c = 9.569(2)

6 = 107.91(2)

Volume ^ 852.3

Density

(calculated) 3.452 g/cm^

Reference Intensity

I/I , =1.4

corundum

Additional patterns

1. PDF card 21-998 [Ball, 1968]

2. PDF card 25-1196 [Smith et al. , 1974]

References

Ball, M. C, (1968). J. Chem. Soc. (London) 5A , 1113.

Beucher, M. , and Grenier, J-C, (1968). Mater.

Res. Bull. 2' 643.

Smith", D. K. , et al.. Annual Report to the Joint

Committee on Powder Diffraction Standards, 1974.

CuKa 1 X = 1.540598

0A ; temp

.

25+1 °C

Internal standard Si, a = 5. 43088 A

d(A) I hkl 20 (°)

6.52 7 110 13.56

6.046 55 Oil 14.64

5.507 5 200 16.08

4.565 20 211 19.43

4.205 4 202 21.11

4.101 35 112 21.65

3.716 30 211 23.93

3.645 10 121 24.40

3.448 40 112 25.82

3.376 17 121 26.38

d(A) I hk£ 20 (°)

3.343 50 310 26.64

3. 259 10 220 27.34

2.912 100 222 30.68

2.841 30 013 31.46

2.783 8 321 32.14

2.756 35 400 32.46

2 . 727 12 411 32. 82

2.617 2 130 34.23

2.447 25 222 36.69

2.423 6 231 37.08

2.334 17 411 38.55

2. 301 8 323 39.11

2.277 7 420,004 39.55

2.190 8 314 41.19

2.127 4 510 42.47

2.101 6 404 43.02

2. 089 10 402 43. 28

2.049 6 224 44.17

2.030 25 233 44.59

2.007 4 521 45.14

1.877 5 523 48.46

1. 861 6 215 48. 89

1.835 4 332 49.63

1.821 4 242 50.05

1.779 7 233 51.32

1.738 25 512,334 + 52.61

1. 735 16 622 52.73

1. 709 6 604 53.59

1.6724 5 620 54.85

1.6663 4 611 55.07

1.6378 5 343 56.11

1. 6293 8 440 56.43

1. 5906 8 051 57.93

1. 5743 6 624 58.59

1. 5600 13 235,215 59.18

1.5450 5 710,406 59.81

1 . 5411 4 116 59. 98

1. 5385 4 404 60.09

1.5204 9 541,633 60.88

1. 5106 12 044 61.32

1.4932 3 435 62.11

1.4876 7 433,152 62.37

1.4827 5 226 62.60

1.4563 9 516,444 63.87

15
Lead chromium oxide, Pb^CrO^

Sample CUJN-Ct 1 A —

0A ; temp

.

25+1 °C

The sample was prepared by T. Negas by heating o PbO (massicot) and Cr203 together at 630-650 °C Internal standard W, a = 3. 16524 A

for 92 hours followed by regrinding and heat- 0 ing . d(A) I hkS, 20(°)

Color 5.46 15 101 13.59

Deep orange. 5. 34 16 200 13.95

5.973 12 101 14.82

Structure 5.184 2 110 17.09

Monoclinic I2/m (12), Z = 4, isostructural with 4.438 13 Oil 19.99

Pb2S05. The structure has been studied by

Ruckman et al. [1972] . These authors gave the 3.785 9 301 23.48

cell in a setting in C2/m (12)

.

3.737 4 211 23.79

3.555 3 002 25.03

NBS lattice constants of this sample: 3. 542 6 211 25.12

o 3.390 100 310 26.27

a = 12.728(1) A

b = 5.6782(5) 3.230 15 202 27. 59

c = 7.1414(5) 3.169 1 400 28.14

e = 95.23(1)° 2.984 80 202, 112 29.92

2.881 20 112 31.02

Volume ^ 2.838 35 020 31. 50

513.96

2.551 4 411 33. 78

Density 2.601 2 TOT 34.46

(calculated) 7.061 g/cm"* 2.592 4 220 34. 58

2. 564 6 121 34. 96

Reference Intensity 2. 512 15 411 35.72

''"'^"'"corundum ^•1(3)

2.480 16

_402 36. 19

Additional patterns 2.460 8 501 36.49

!• PDF card 25-832 [Ruckman et al., 1972]. 2.368 8 103,312 37.95

2. Negas [1968]. 2. 314 12 510 38.88

2. 272 13 321 39.64

References

Negas, T. , (1968). J. Am. Ceram. Soc. 51, 715. 2.265 16 402 39.75

Ruckman, J. C. , Morrison, R. T. W. , and Buck, 2.204 2 321 40.92

R. H. (1972). J. Chem. Soc. Dalton Trans. 1972, 2. 188 5 013 41. 23

425. 2. 132 6 222 42.36

2.113 10 600 42.77

2. 058 20 222 43.97

2.018 2 512 44.88

1.992 5 303 45.50

1.951 4 611 45. 51

1.875 9 413 48. 50

1.869 19 512,422 48. 68

1.860 8 521 48.94

1.830 £. 031 49.80

1.820 2 123 50.09

1.7972 1 521 50.75

1. 7779 9 004 51. 35

1. 7708 11 422 51. 57 1.7541 5 204 52.10

1.7469 1 602,231 52.33

1. 7273 11 330 52.97

1. 7177 5 701 53.29

1.6947 7 520 54.07

1.5554 11 132 55.10

1 . 6527 4 114 55 . 20

1.5473 3 132 55.76

16
Lead chromium oxide, Pb^CrO^ - (Continued)

0 d(A) I hkJl 20 (°)

1.6304 5 323 56.39

1.6240 4 314 56.63

1.6076 8 712 57.26

1. 5876 1 613 58.05

1.5841 2 800 58.19

1. 5753 2 622 58.55

1. 5682 3 431 58.84

1. 5291 10 523,314 60.50

1. 5197 8 811 60.91

1. 5068 9 024,703 61.49

1. 5020 4 712 61.71

1.4919 4 224 62.17

1.4789 2 033 62.78

1.4699 10 514,721 63. 21

1.4593 4 613,233 63.72

1.4313 2 523 65.12

1.4260 2 604 65. 39

1.4195 5 040 65.73

1. 3991 2 105,631 66.81

17
Lead hydrogen arsenate (schultenite), PbHAsO^

Sample

The sample was precipitated by adding a concen- trated aqueous solution of Pb(N03)2 to one of

AS2O5.

Color

Colorless

Optical data

Biaxial (+) , N = 1.890, = 1.910, N = 1.976,

2V IS medium.

Structure

Monoclinic, P2/a (13), Z = 2. [Claringbull

,

1950]

.

NBS lattice constants of this sample:

o a = 5. 8421 (6) A

b = 6.7545(6)

c = 4.8575(6)

B = 95.40(1)°

Volume (, 190.83 A^

Density

(calculated) 6.041 g/cm^

Reference intensity

I/I ^ =,7.6(2) corundum

Additional patterns

1. PDF card 11-141 [Claringbull, 1950]

2. Hanawalt et al., [1938]

References

Claringbull, G. F., (1950). Mineral. Mag. 29, 287.

Hanawalt, J. D. , Rinn, H. W. , and Frevel, L. K. (1938)

.

Ind. Eng. Chem . Anal. Ed . 10, 457.

CuKa 1 A = 1.540598

0A ; temp

.

25±1 °C

Internal standard hg, a = 4. 08651

0A

d(A) I hk2. 20(°)

6.74 25 010 13.12

4.833 12 001 18.34

4.410 18 110 20.12

3.931 4 Oil 22.60

3.376 100 111,020 26.38

3.149 70 111 28.32

2.919 13 120 30.60

2.909 25 200 30.71

2.769 6 021 32.30

2.671 5 210 33.52

2.603 4 201 34.43

2.555 16 121 35.10

2.450 5 121 36.65

2.419 11 002 37.14

2.395 5 201 37.53

d(A) I hk£ 20 (°)

2.276 1 012 39.56

2. 252 6 030 40.00

2. 204 16 220 40.92

2.187 7 112 41. 24

2. 100 3 130 43.04

2.061 5 221 43.89

2. 041 3 031 44.34

1.967 11 022 46. 12

1.951 12 202,131 46. 51

1.9024 6 131 47. 77

1.8751 2 212 48.51

1.8636 4 310 48.83

1.8203 2 122 50 . 07

1.7939 10 311 50.86

1.7802 14 230 51.28

1. 7200 1 212 53.21

1.7029 1 231 53.79

1.6885 11 040,311 + 54.28

1.6820 6 320 54.51

1.6484 5 032 55.72

1.6410 2 231 55.99

1.6298 3 321 56.41

1.6217 2 140 56.72

1.6123 2 132,003 57.08

1. 5939 < 1 041 57.80

1.5740 5 222 58.50

1.5590 3 132 59.22

1.5497 10 141,321 + 59.61

1.5254 5 141 60.66

1.4806 5 113 62.70

1.4749 5 232 62.97

1.4606 2 240 63.66

1.4542 3 023,400 63.97

1.4404 2 123 64.66

1. 4346 2 331 54.95

1.4157 1 312 65.93

1.3954 2 232 67.01

1. 3842 2 042,123 67.63

1. 3788 2 331 67.93

1.3634 < 1 142 68.80

1.3507 2 050 69.54

1.3353 2 420 70.46

1. 3167 1 421 71.61

1.3102 < 1 033 72.02

1. 3010 3 402,051 72.61

1.2774 3 412,313 + 74.17

1. 2592 1 421,223 75.43

1.2503 2 341 76.06

1. 2251 3 250,242 77.92

1. 2132 4 341 78.83

1. 1990 2 251 79.95

1.1972 1 402 80.09

1.1791 2 052,412 81.58

1.1766 2 251 81.79

1.1679 2 313 82.53

1.1586 2 143 83.34

1.1564 2 342 83.54
Lithium silicate, Li^SiO^

Sample

The sample was prepared by heating a 1:1 molar

mixture of Li2C03 and dried silica gel at 860 °C

for 5 minjites; the material was ground and re- heated for 5 minutes at 860 °C. A final heating

for several minutes at about 1200 °C followed.

Color

Colorless

Structure

Orthorhombic, Ccm2i (36) , Z = 4, [Seeman, 1956],

isostructural with Na2Si03, low (Na,Li)Si03

[West, 1976] and Li2Ge03 [Vollenkle and Wittman,

1968]

.

NBS lattice constants of this sample:

a = 5.3975(6) A

b = 9.3974(6)

c = 4.6615(5)

Volume ^ 236.44 A^

Density

(calculated) 2.527 g/cm^

Additional fsatterns

1. PDF card 15-519 [Lam, Sheffield, England].

2. West [1976].

References

Seemann, H. (1956). Acta Crystallogr. % 251.

Vollenkle, H. , and Wittmann, A. (1968). Monatsh.

Chem. 99, 244.

West, A. R. (1976). J. Am. Ceram. Soc. 59, 118.

CuKaj X = 1. 540598

oA ; temp

.

25+1 °C

Internal standard Ag, a = 4.

O 08651 A

o d (A) I hke. 20 (° )

4. 69 100 020,110 18.91

3.301 65 111 26.99

2.708 65 130 33.05

2.700 45 200 33.15

2. 342 19 131, 220 38. 41

2.331 20 002 38.60

2.091 7 221 43.24

2.085 5 022,112 43.36

1.7747 4 150 51.45

1. 7667 9 310,132 51. 70

1. 7638 8 202 51.79

1.6563 7 241 55.43

1.6522 7 311,222 55.58

1. 5665 12 060 58.91

1. 5605 15 330 59. 16

1.4747 3 113 62.98

1.4105 1 242 66.20

1.4079 1 312 66.34

1.3547 3 260 69.31

1. 3475 5 133 69. 73

1.3001 5 062,350 72.67

1. 2965 8 332,401 + 72.90

1. 2544 3 171 75.77

1. 2495 2 421 76.12

1. 1747 2 080 81.95

1.1710 2 262 82. 27

1.1681 2 243,402 82.52

1. 1350 3 352,441 85.48

1. 0770 <1 280 91.32

1. 0759 <1 370 91. 44

1. 0700 <1 204 92.09

1. 0488 1 082 94.52

1. 0452 1 511 94.95

1. 0441 <1 044 95.08

1.0253 1 190 97.40

1.0212 2 263 97.93

1.0188 1 403 98.24

1.0013 1 191 100.58

0.9984 2 461,173 100.98

0. 9778 <1 282 103 . 96

0.9769 <1 372 104.10

0.9738 1 244 104. 57

u . y / z / <1 314 104 . 73

0.9397 <1 O-IO'O 110.12

0.9384 <1 192 110.34

0.9348 1 532,443 + 110.98

0.9337 1 334 111.18
Lithium tantalum oxide, LiTaO^

SampXG CuKct J \ = 1.

o 540598 A; temp. 25±1 °C

The sample was prepared as a precipitate by adding LiOH to a solution of hydrolyzed Ta205

.

Internal standard Si, a = 5. 43088 A

This was further crystallized by heating at 860°C

overnight. d(A) I hk5. 20 C)

Color 3.745 100 012 23.74

Colorless 2.723 40 104 32.86

2.577 25 110 34.79

Structure 2.292 4 006 39.28

Hexagonal, R3c (161), Z=6, by analogy with LiNbOs 2.245 3 113 40.13

which was studied by Bailey [1952].

2 . 122 14 202 42. 57

NBS lattice constants of this sample: 1.871 16 024 48.62

1.712 20 116 53.48

a = 5.1530(4) A 1.638 14 122 56.12

c = 13.755(2) 1.604 6 018 57.41

Voluine Q 1. 5139 11 214 51 . 17

316.30 a3 1.4874 6 300 62.38

1.3621 3 208 68.88

Reference intensity 1. 3145 3 119,1'0'10 71.75

VI „ ^ = 11.8(5) corundxjm

1. 2883 3 220 73.44

Density 1. 2481 3 306 75. 22

(calculated) 7.430 g/cm^ 1.2183 4 312 78.44

1.2043 4 128 79.53

Additional pattern 1.1710 2 O'2'IO 82.27

1. PDF card 9-187 [Lapickij and Simanov, 1955]. 1.1648 4 134 82.80

References 1. 1463 1 0-0'12 84 . 44

Bailey, P. , thesis, Bristol (1952) quoted by Megaw, 1.1231 3 226 86.51

H. D. (1954). Acta Cryst. 7, 187. 1.10. 2 1 88.78

Lapickij, A. V. and Simanov, J. P. (1955). Zh. Fiz. 1.0664 2 2«1'10 92.50

Khim. 29.- 1201. 1.0471 2 137,1'1'12 94.72

1.0126 2 232 99.05

1.0047 2 318,1'2-11 100.12

0.9812 2 324 103.45

.9740 2 410 104.54

20
Manganese phosph^late, Mn(P03)2

Sample

The sample was prepared by melting MnCl2 with

HsPOit in molar proportions of 1:2.

Color

Pale pink

Structure

Monoclinic, I2/a (15) or la (9), Z = 8 [Beucher

and Grenier, 1968]. Those authors gave the cell

in the settings C2/c (15) or Cc (9).

NBS lattice constants of this sample

a = 11.359(2) A

b = 8.472(2)

c = 10.176(2)

6 = 112.06° (2)

Volume o 907.57 a3

Density

(calculated) 3.116 g/cm^

Reference intensity

'/'corundum =0.89(11)

Additional pattern

1. PDF card 21-554 [Lee and Browne, 1968].

References

Beucher, M. , and Grenier, J. C. , (1968). Mater.

Res. Bull. 2/ 643.

Lee, J. D. , and Browne, L. S., (1968). J. Chem.

Soc. A 559.

CuKaj X = 1.540598 A; temp. 25±1 °C

o Internal standard Si, a = 5.43088 A

d(A) hkJl 20('')

6.29

5.26

4.71

4.65

4.348

3.613

3.468

3.300

3.242

3.065

2.998

2.947

2.728

2.681

2.632

2.521

2.446

2.424

2.358

2.331

2.236

2.218

2.200

2. 175

2.145

2.118

2.001

1.979

1.965

1.928

1.890

1.864

1.839

1.802

1.767

1.735

1.728

1.687

1.667

1.6503

30

413

13

35

20

30

10

35

100

3 20

3420

520

7

39

11

2

2419

4

6

5

2

3

34

6

7

5

4

11

2 10

Oil

200

002

211

112

211

112

220

310

222

202

013

130

411

400

231

222

323

004

314,422

411,420

404

330

224

233

040

402

215

424,240

523

433

415

334

125,233

532

224

242,622

442

051,512

440,406

14.06

16.85

18.81

19.07

20.41

24.62

25.67

27.00

27.49

29.11

29.78

30.30

32.80

33.39

34.03

35.59

36.71

37.06

38.13

38. 59

40.30

40.64

41.00

41.48

42.09

42.66

45.29

45.81

46.16

47.11

48.10

48.82

49.54

50. 60

51.70

52.71

52.93

54.35

55.05

55.65

21
Nickel phosphate, Ni(P02)2

Sample — ± . D^UD^t

0

i A; temp. 0 + T The sample was prepared by heating a 1:2 molar 0 mixture of NiC0 3 and H3PO1+ at about 700 °C for Internal standard W, a = 3 16524 A

15 hours. It was reground and heated to 1000°C 0 for 15 hours. d(A) I hkS, 20 (° )

5. 39 7 110 13.84

Color 6.08 50 Oil 14.55

Light yellowish green 5.11 3 200 17. 33

4.53 20 211 19. 56

4. 321 3 202 20. 54

Structure

Monoclinic, I2/a(15) or Ia(9), Z=8, [Beucher and 4. 209 40 112 21.09

Grenier, 1968]. These authors gave the cell in 3. 711 5 I2I 23.96

the settings C2/c(15) or Cc(9). 3. 493 19 211 25. 48

3. 339 30 112 26.68

NBS lattice constants of this sample: 3. 205 11 220 27.81

a = 11.086(3)A 3.148 30 310 28.33

b = 8.227(2) 3.049 4 022 29. 27

c = 9. 832 (3) 2 . 979 100 222 29. 97

e = 112. 74 (3)

2.836 25 013 31.52

2. 748 2 321 32.56

Volume 2.650 2 130 33.80

826.9 2.612 4 411 34. 31

2. 557 25 400,123 35.06

2. 451 4 231 36.64

Density 2. 359 25 323 38. 11

(calculated) 3.480 g/cm^

2.263 8 314 39.81

2.220 2 123 40.60

Reference intensity 2 . 165 13 411 41.69

I/I , =1.7

corundum

2. 135

2.106

3

3 330,512224

42. 29

42.90

Additional pattern 2. 081 20

_233 43 . 44

1. PDF card 19-835 (Sarver, 1966]. 2. 057 4 040 43. 99

2 . 001 2 141 45.28

1. 936 4 141 46.90

References 1. 929 7 402 , 521 47.07

Beucher, M. and Grenier, J. C. (1968). Mater. Res.

Bull. 3, 643. 1.912 5 215 47.52

Sarver, J. F. (1966). Trans. Brit. Ceram. Soc. 1.882 2 523 48.33

65, 191. 1.856 2 242 49.03

1. 848 2 602 49. 26

1.8102 3 415 50. 37

1.7968 3 341 50.77

1.7857 4 334 51.11

1. 7638 2 611 51.79

1. 7392 9 143,233 52.58

1. 7215 5 532 53.16

1.6858 7 622,521 54.38

1.6740 3 343,242 54.79

1.6704 3 224 54.92

1.6193 7 051 56.81

1. 5976 10 235 57.65

1.5759 1 244,251 58.52

1.5577 2 116 59.27

1.5534 4 125 59.45

1.5233 7 (J44 bU . /4

22
Potassium barium chromium oxide, K^Ba{CrO^)^

Sample CuKa 1 A —— 1 R/inRQQ ± m DHiU D^O

o

.1 D — J. °C

The sample was prepared by heating K2Cr207 and O BaC03 in a 1:1 molar ratio at 750 °C for 1 hour Internal standard Si, a = 5 43088 A followed by grinding and heating for 18 hours o at 750 °C. d(A) I hkJl 29 (°)

Color 7. 16 12. 36

Light greenish yellow 4. 83 A lUl T m 18. 36

4. 503 o r\ JU 012 19. 70

Structure 3. 642 6 104 24. 42

Hexagonal, R3m(166)- Z = 3, isostructural with 3. 590 9 UUo 24. 78

Sr3(PO^)2 and many double sulfates and chromates [Schwarz, 19661 . The structure of 3. 251 100 015 27. 41

Sr3(POi|)2 was determined by Wilhelmi [1967] and 2. 864 70 110 31. 21

(NHij) 2Pb (SOi^) 2 was determined by Miller [1954]. 2. 661 113 33. 65

2. 612 8 107 34. 31

NBS lattice constants of this sample: 2. 464 021 36. 43

a = 5.7292(5) A 2. 416 3 202 37. 18

c = 21.512(3) 9 u 7 009 Dl

2. 252 11 024 40. 00

Volume Q 2. 238 8 116 40. 26

611.51 2. 149 30 205 42. 01

Density 1. 973 20 1- 0-10 45. 95

(calculated) 3.645 g/cm^ 1. 868 2 211 48. 70

1. 848 4 122 49. 27

Reference intensity 1. 836 119 49. 60

I/I , = 3.3(2) corundum v / 1. 8234 3 208 49. 98

Additional pattern 1. 7926 3 0

• 0 • 12 50. 90

i. Fua card ly-yj/ Lt'Chwarz, lyDoj. 1. 7188 Id l<iD 53. 25

1. 6538 9 300 55. 52

References 1. 6253 7 0

• 2*10 56. 58

Mpiier, L. K. , i.x'do'i) . Acta cnem. Scand. o, ol. 1. 6118 3 303 57. 10

bcnwarz, h. (lyfab; . Anorg. Aiig. Chem. 344,

41.. 1. 6007 2 217 57. 53

Wilhelmi, K.-A., (1967). Ark. Kemi 26, 157. 1. 5200 3 1- 1'12 60. 90

1. 5017 2 306 61. 72

1. 4676 2 0* 1 • 14 63. 32

1. 4321 9 220 65. 08

1. 4134 10 2' I'lO 66. 05

1. 4045 1 223 66. 52

1. 3766 2 0* 2 • 13 68. 05

1. 3731 1 131 68. 25

1. 3650 2 312 68. 71

1. 3600 2 309 69. 00

1. 3533 1 1- 2-11 69. 39

1. 3108 5 315 71. 98

1. 2823 7 1* 1*15 73. 84

1. 2551 1 137 75. 65

1. 2289 2 229 77. 63

1. 2260 1 0* 1*17 77. 85

1. 2157 2 3- 0-12 78. 64

23
Potassium barium molybdenum oxide, K^BaCMoO^)^

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

The sample was made by melting together M0O3,

K2CO3 and BaC0 3 in a molar ratio of 2:1:1, Internal standard W, a = 3.16524 A followed by grinding and reheating. 0 d(A) I Color

Colorless 11 . 1U4 9 003 12

.

45

C

_> . n c c 7 101

Structure A4 , k:> / / 20 012 T 0 XO . 96

Hexagonal, R3m(166), Z = 3, isostructural with "3J • /ly 4 104 23

.

91

K2Pb (3014)2, Sr3(PO[|)2 and other doiable chro- -50 . C C T 3 006 o c ZD . Ub

mates and sulfates [Trunin et al. , 1975] . The

structure of (NHi| ) 2Pb (SOi^ ) 2 was studied by J . 100 015 07Z / . Mjziller [1954]. J nmuux 90 110 ZOQ-? • 7 R / b

^ m / dD 8 113 - J b NBS lattice constants of this sample: ^ 7 107 Uo

0 z J / u 1 009 ^7 y4

a = 6.0051(4) A

c = 21. 324 (2) ^ • T R 2 024 JO. ,d.R

2

.

220 35 205 /in DX Volume 1± . J / J 25 I'O-IO A Q7

665.96 L . y J J £. 122 4t)

.

^b

X > ODX 2 208,119 AO. Density

. (calculated) 4.004 g/cm^ 1 • Ofifi 2 214 '3 7

X / 0 J 20 125 DX. • X1 z9 Reference intensity 1

.

"7 y1 11 300 C T 7 C/ b ^/^corundum = ^-2(3) corunuum

1

.

2 303 1)4 . 4 J 1

.

649 9 O'2-IO 1 r\ l\J Additional pattern

1. Trunin et al. [1975]. 1. 530 -) 1-1-12 60. 46

1. 5009 8 220 61. 76

References 1 . 10 2'1'10 d4 . 4 J Ms2(ller, C. K. , (1954). Acta Chem. Scand. 8, 81. 1 . 2 312 bb

.

<i 1 Trunin, A. S. , Shter, G. E. , and Serezhkin, V. N.

,

1X

.

4214 2 0'0'15 65

.

63

(1975). Russ. J. Inorg. Chem. 20, 1227.

1. 3664 68. 63

1. 3036 2 137 72, 44

1

.

2852 7 1-1-15 /J . 1

.

z4 Jo 4 045 Id/b

.

1. 1945 4 I'3'IO 80. 31

1. 1860 z UZ Id, ZoZ 81. 01

1, 1491 4 235 84. 19

1. 1351 4 410 85. 47

1. 1205 2 413 86. 85

1, 1106 3 327 87. 83

1. 0993 4 3'0' 15 88. 97

1. 0445 2 0'l-20 95. 04

1. 0323 2 2'2'15 96. 52

24
Potassium calcium sulfate hydrate (syngenite), K2Ca(S0^)2'H20

Sample

The sample was prepared by mixing equal volumes

of saturated aqueous solutions of CaSOi^ and

K2S0tf, and evaporating slowly at room temperature. The first crystals formed were used.

The crystals were acicular.

Color

Colorless

Optical data

N^=1.500, N =1.518 [Aruja, 1958].

Structure

Monoclinic, P2i/m (11) , Z=2 [Laszkiewicz, 1936]

The structure of K2Ca (SO4) 2 •H2O has been refined

by Corazza and Sabelli [1967] and by Gorogotskaya

et al. [1968]

.

NBS lattice constants of this sample

a = 9.777(2)A

b = 7.147(2)

c = 6.250(2)

6 = 104.01(2)°

Volume „ 423. 7a2

Density

(calculated) 2.574 g/cm^

Reference intensity

I/I -, = 1.05(6) corundum

Additional patterns

1. PDF card 11-117 [Aruja, 1958],

2. Baynham and Raistrick [I960].

References

Aruja, E. (1958). Mineral Mag. ri, 943.

Baynham, J. W. and Raistrick, B. (1960). In Chemistry and Technology of Fertilizers (Reinhold, N. Y.). ACS Monogr. Ser. 148, Chap. 21,

p. 358.

Corazza, E. and Sabelli, K. (1967). Z. Krist. 124 , 398.

Gorogotskaya, L. I., Podberezskaya , N. V. and

Borisov, S. V. (1968). Zh. Strukt. Khim. , SSSR,

9 #1 , 86.

Laszkiewicz, A. (1936). Arch. Mineral. 12, 8.

CuKaj A = 1.540598 A; temp. 25±1 °C

O Internal standard W, a = 3.16524 A

d(A) I hkJl 20(°)

9.49 40 100 9.31

5.71 55 110 15.51

4.74 16 200 18.71

4.624 40 Oil 19.18

4.496 30 ill 19.73

3.954 20 210 22.47

3.887 30 111 22.86

3.572 30 020 24.91

3.347 35 120 26.61

3.165 75 300 28.17

3.114 17 301,102 28.64

3.036 35 _ 002 29.40

2.891 30 202,310 30.91

2.855 100 112,220 31.31

2.827 50 121 31.62

2.791 20 012 32.04

2.741 55 221 32.64

2.704 15 102 33.10

2.560 2 " 301 35.02

2.513 30 302 35.70

2.447 7 221 36.69

2.411 8 311 37.26

2.371 20 400,312 37.91

2.355 25 321 38.18

2.312 16 022,130 38.93

2.288 7 411 39.34

2.250 4 410,222 40.04

2.129 5 230 42.42

2.081 14 321,231 43.46

2.046 17 203,412 44.23

2.002 9 421 45.27

1.974 8 420 45.90

1.965 25 302 46.15

1.9498 20 501 46.54

1.9447 20 013,231 46.67

1.9028 12 330 47.76

1.8968 13 500,331 47.92

1.8924 12 132 48.04

1.8333 6 510,422 49.69

1.7870 20 132,040 51.07

1.7763 7 421,223 51.40

1.7444 4 331 52.41

1.6755 7 520 54.74

1.6293 2 601 56.43

1.5812 6 423,600 58.31

1.5559 11 340 59.35

1.5436 5 610 59.87

1.5293 7 612 60.49

1.4781 4 133 62.82

1.4518 8 523 64.09

25
Potassium calcium sulfate hydrate (syngenite), K2Ca(S0^)2*H20 -(continued)

o d(A) I hkX. 20 (°)

1.4466 6 601,404 64.35

1.4278 5 224,124 + 65.30

1.3964 3 701,613 66.96

1.3701 4 442 68.42

1. 3494 6 522 69.62

1. 3413 4 621 70.10

1. 3314 4 710,514 70.70

1.3217 8 342,533 71.30

1.3085 5 343 72.13

1.2803 5 334 73.98

1.2669 3 524 74.89

26
Potassium iron chloride hydrate (erythrosiderite) , K^FeCl^-H^O

Sample CuKaj A = 1.540598

oA; temp. 25±1 °C

The sample was made by slow evaporation at room temperature of an acid solution of KCl and Internal standard Ag, a = 4. 08551 A Feci,.

3 d(A) I hkH 20 (° )

Optical Data 5.68 35 101 15.59

Biaxial (+) , = 1.712, = 1.75, N = 1.795 5.566 40 120 15.91

2V is medi\m large. ^

5. 248 4 111 16.88

4.878 14 021 18.17

3.832 2 211 23.19

Color

Deep reddish orange 3. 541 2 131 25.13

3.507 2 002 25.38

3.440 10 221 25.88

Structure 3. 397 12 012,040 25.21

Orthorhombic , Pmnb (62), Z=4, isostructural with 3.208 2 112,140 27.79

(NHij.) 2FeCl5 '1120. The Structure was determined by

Bellanca [1947]

.

3. 056 14 041 29.20

2.993 19 231 29.83

NHS lattice constants of this sample: 2.969 5 122 30.07

2.934 8 301 30.44

a = 9.706(3)A 2.920 10 320 30.59

b = 13.585(3)

c = 7. 018 (1) 2 . 841 15 202 31. 46

2. 782 100 212,240 32.15

2.589 3 241 34.62

Volume ^ 2.440 25 042 36.81

925.3 A 2.427 40 400 37.01

2.365 2 142 38.02

Density 2.306 2 013 39.02

(calculated) 2.364 g/cm^ 2.244 3 322,113 40.15

2.211 4 023 40.77

2.180 5 242 41.39

Reference intensity

I/I , =1.9

corundum 2.149 12 052 42.00

2.099 5 152 43.07

2.078 4 033 43.51

Additional patterns 2.032 8 133 44.55

1. PDF card 25-1150, natural mineral [Mandarino, 1.995 2 351 45.43

Toronto, Ontario].

1 . 970 6 261 45. 04

1.911 3 233 47.54

Reference 1.902 6 062,441 47.79

Bellanca, A. (1947). Ric. Sci. Ricostr. 17, 1360. 1.890 3 143 48.10

1.872 8 501,071 48.61

1. 868 6 162 , 520 48. 72

1.826 12 432,323 49.91

1.789 4 352 51.01

1.7711 3 262 51.56

1.7484 3 333 52.28

1. 7404 5 014 52 . 54

1.7209 10 442 53.18

1.7123 4 114 53.47

1.6982 6 072,080 53.95

1.6730 4 172,180 + 54.83

1 . 6550 2 450, 343 55.44

1.6500 4 081,204 55.66

1.6392 3 541 56.05

1.6349 5 034,423 56.22

1.5084 8 452 57.23

1.5521 3 281 59.09

27
Potassium lead chromium oxide, K2Pb(CrO^)2

Sample CuKa I X = 1.540598

0A ; temp

.

25±1 °C

The sample was prepared by melting a 1:1 molar O mixture of K.2CrOi^ and PbCrOij. Internal standard Si, a = 5 43088 A

Color

0 d(A) I hk5. 20 (°) Strong yellow

6.99 30 003 12.65

Structure 4.82 19 101 18.39

Hexagonal, R3m (166), Z = 3, isostructural with 4.47 40 012 19.83

Sr3P0Lj and many double chromates, sulfates and 3.604 8 104 24.68

selenates [Schwarz, 1966]. The structure of 3. 505 2 006 25.39

(NH^) 2Pt>(S0_^) 2 was determined by Mjziller [1954].

3. 204 100 015 27.82

NBS lattice constants of this sample: 2.859 85 110 31.26

o 2.647 20 113 33.84

a = 5. 7173 (7) A 2.571 8 107 34.87

c = 21.031(3) 2.457 4 021 36.54

Volume o 2.336 6 009 38. 50

595.35 a3 2.240 11 024 40.23

2.216 11 116 40.69

Density ^ • lo J JU 205 42.34

(calculated) 4.329 g/cm^ 1.935 19 l-O'lO 46.92

Reference intensity 1.863 4 211 48.83

^/^corundum = 3.8(2) 1.842 5 122 49.45

1.809 5 119 50.41

Additional pattern 1.802 5 208 50.62

1. PDF card 19-971 (Schwarz, 1966] 1. 764 2 214 51.80

References 1. 753 2 0- 0-12 52.13

Miller, C. K. (1954). Acta Chem. Scand. 8, 81. 1.7102 19 125 53.54

Schwarz, H. (1966). Z. Anorg. Allg. Chem. 345, 1.5508 9 300 55.63

230. 1.6066 7 303 57.30

1.6033 7 O'2'IO 57.43

1. 5884 3 217 58. 02

1.4935 3 1 •1-12,306 62.10

1.4380 2 0'1'14 64.78

1.4293 7 220 65.22

J. . J ^ / o

1.3621 2 312 68.88

1.3053 6 315 72.33

1.2586 6 1-1'15 75.47

28
Potassium lead molybdenum oxide, K2Pb(MoO^)2

Sample CuKai X = 1.540598

0A; temp. 25±1 °C

The sample was prepared by melting together

K2CO3, PbC03 and M0O3, at about 850 °C. Internal standard Ag, a = 4. 08651 A

Color

0 d(A) I hkJ, 20 (°)

Yellowish white

Structure 6.99 25 003 12.66

Hexagonal, R3m (166), Z = 3. The similarity of 4.648 40 012 19.08

the cell size, powder patterns, and chemistry 3.687 2 104 24.12

of K2Pb(MoOi+) 2, Sr3(POit)2, K2Pb (301^)2 (palmier- 3.262 100 015 27.32

ite) , and (NHij) 2Pb (SOi^) 2 strongly suggests an 2.993 85 110 29.83

isostructural relationship. The structure of

(NHij),2Pb (SO4) 2 has been studied by Mjziller [1954]. 2.752 18 113 32.51

2. 595 8 107 34.54

NBS lattice constants of this sample

:

2.332 3 009 38.57

0 2.325 3 024 38.70

a = 5.9853(2) A 2.274 3 116 39.60

c = 20.987(1)

2.205 30 205 40.89

Po 1vmoIT dHism 1. 960 4 027 46. 28

Belyaev [1961] reports a polymorphic transfor- 1.945 18 1* 0-10 46.65

mation of K2Pb(MoO[t)2 at 765 "C. No evidence of 1.925 7 122 47.17

this was seen in the present work. 1.843 3 208 49.41

Volume 0 1.7750 25 125 51.44

651.09 1. 7485 3 0* 0*12 52 . 28

1.7279 12 300 52.95

Density 1.6775 3 303 54.67

(calculated) 4.631 g/cm^ 1. 6397 4 217 56.04

Reference intensity 1.6312 7 0- 2-10 56.36

^^^conindum 4.0(3) 1.5694 2 128 58.79

1. 5099 3 1- 1*12 61.35

References 1.4961 8 220 61.98

Belyaev, I.N. (1961). Russ. J. Inorg. Chem. 6, 602. 1.4632 2 223 63.53

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

1.4398 5 0- 1-14 64.69

1. 4319 9 2 • 1 • 10 65 . 09

1.4245 4 312 65.47

1.3991 2 0- 0'15 66.81

1.3602 8 315 68.99

1.2961 2 137 72.93

1. 2675 4 X

• 1 • 15 74. 85

1.2382 3 045 76.94

1. 2292 1 3* 0-12 77.61

1.2010 1 0- 1-17 79.79

1.1860 5 1* 3 '10 81.01

1. 1619 1 048 83 . 05

1.1442 5 235 84.63

1.1368 3 2' 2'12 85.31

1.1312 3 410 85.84

1.1166 1 413 87.24

i. -LU34 88 . 3 5 1.1028 3 4- 0-10 88.61

1.0874 2 3' 0-15 90.21

29
Potassium lead sulfate (palmierite), K^PbCSO^)^

Sample

The sample was prepared by melting a 1:1 molar

mixture of K2SO4 and PbSOi^ , grinding and reheating at 450 °C overnight.

Color

Colorless

Structure

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

Sr3(POi4)2 and many double chromates, sulfates

and selenates [Schwarz, 1966]. The structure

of (NH[t)2Pb(SOit)2 was studied by Miller [1954].

NBS lattice constants of this sample

a = 5.4950(6) A

c = 20.849(4)

Volume g 545.18

Density

(calculated) 4.353 g/cm^

Reference intensity

^/^corundum = 2.77(10)

Additional pattern

1. PDF card 20-902 [Schwarz, 1966]

References

MjzSller, C. K. , (1954). Acta Chem. Scand. 8^, 81. Schwarz, H. (1966). Z. Anorg. Allg. Chem. 344 , 41.

CuKa J A = 1.

0 540598 A; temp. 25+1 °C

Internal standard Ag, a = 4 08651

0A

0 d (A) I hk^ 20 (°)

6.948 35 003 12.73

4.641 25 101 19.11

fi . J J J 45 012 on AO

3 c 1 c: J . Z>±D 18 104 Zd . J . 4 / / 3 006 Zd. dU

3.138 100 015 28.42

2. 749 70 110 32.54

. 0 3 / 35 113 J J . U / 0 9 <i . 0 13 107 jO . DX

Z m JOO 9 021 "3 0 nn

2. 318 10 202 , 009 38.82

2.287 3 018 39.36

^1 . Xdd 25 024 fix . 0 / ^ X 0 30 116 fix . OD

35 205 /I "3 "7/1

1.910 25 1* 0" 10 47.57

1.860 2 027 48.94

X » / y <s 10 211 DU • yz

1 "7 "7 0 X • / / ^ 20 122,119

X . / dU 7 0* I'll jx. y<i

1.7575 8 208 51.99

1.7373 4 0* 0* 12 52.64

X . /UUZ 3 214

X. D_>Xb 20 125

X . oobX 11 300 JOCQ 1 T. XX

1.5684 8 0*2 '10 58.83

1.5464 5 303 59.75

X . ojy / 4 217

X • oxyo 2 1*0-13 cn Q 0 bu . yz

1 /I Q 0 T 3 2* 0*11 bz . b^

1.4802 3 128 62.72

1.4686 5 1*1*12 63.27

1 y1 >1 T Q 6 306 bfi . 0^

X . 4.fiX2 3 0'1'14 bo . b4

X . jyuu 2 0* 0" 15 ti'? "31 b / . J X

1.3734 10 220 68.23

1.3617 14 2 • 1" 10 68. 90

X • o4t / y 2 223 by . / X

X . ozyt) 2 0'2'13 / U . OX

1 . oXby 1 131 / X . bU

1,3088 3 312 ,309 72.11

1.3046 3 1'2*11 72.38

1 . z /y

Z

2 134 HA n c

1

.

Zozz <1 2" 0' 14 7t^ iDmZZ0 9

1 . 2582 9 315 •7 c c: n

1.2403 13 1'1'15 76.79

1. 2067 2 137 79.34

1.1974 2 2'1'13 80.08

1.1878 2 401,0'1'17 80.86

1.1820 3 042 81.34
Potassium strontium sulfate (kal istrontite) , K^SrCSO^)^

Sample

Two and one-half grams of SrCl2*6H20 in 10 mL

H2O was added dropwise to 20 g K2S0^ in 100 mi

H2O at the boiling point and refluxed with

stirring for 4 days. The precipitate was filtered at the boiling point, squeezed on blotting paper and dried in dessicator. The

crystallinity was improved by heating the precipitate to 600 °C for 3 days.

Color

Colorless

Structure

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

Sr3(P04)2 and many double chromates, sulfates,

and selenates [Schwarz, 1956] . The structure

of (NHi+) 2Pb (SO1+) 2 was studied by Mi611er [1954].

NBS lattice constants of this sample:

a = 5.4630(3) A

c = 20.843(1)

Volume o 538.73 A^

Density

(calculated) 3.310 g/cm^

Reference intensity

I/I = 3.3(2) corundum

Additional patterns

1. PDF card 15-123 Voronova [1962].

2. PDF card 19-996 Schwarz [1966].

References

Ms2(ller, C. K. , (1954). Acta Chem. Scand. 8, 81.

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

Voronova, M. L ., (1962). Zap. Vses. Mineral.

Obshchest. 91 , 712.

CuKai A = 1.540598 A; temp. 25±1 °C

Internal standard W, a = 3. 16524

0A

d(A) I hkS. 20 (°)

6.94 15 003 12. 75

4.617 1 101 19.21

4.308 17 012 20.50

3.472 1 006 25.64

3.128 100 015 28.51

2.731 65 110 32.77

2.543 11 113 35.27

2.520 4 107 35.60

2.352 2 021 38.24

2. 316 8 009 38.85

0 d(A) I hke, 20 (° )

2.308 6 202 39.00

2.153 17 024 41.92

2.148 19 116 42.03

2.0576 25 205 43.97

1. 9077 18 I-O-IO 47. 63

1.7818 3 211 51.23

1.7654 5 119 51.71

1. 7622 2 122 51.84

1. 7516 3 208 52.18

1. 7364 3 0'0'12 52.67

1.6915 <1 214 54.18

1.6435 12 125 55.90

1.5772 7 300 58.47

1. 5641 5 O-2'IO 59.01

1.5376 2 303 60.13

1.4557 1 1-1-12 63.41

1.4358 2 306 54.89

1.4201 1 0'1'14 65.70

1. 3892 2 0'0'15 57. 35

1. 3555 8 220 58.58

1.3570 9 2'1'10 69.17

1. 3400 1 223 70.18

1. 3273 1 0'2'13 70. 95

1. 3033 1 309 72.45

1.3007 2 1-2- 11 72.63

1.2723 <1 134 74.52

1.2513 5 315 75.99

1.2384 8 I'l' 15 76. 93

1.2008 <1 137 79.81

1.1765 1 229 81.80

1.1677 <1 3'0'12 82.55

1.1533 <1 404 83.81

1.1441 1 1'2-14 84.64

1.1410 1 0-2'16 84.93

1.1379 2 045 85.21

1.1105 3 1-3-10 87.84

1.0737 1 2«2'12 91.58

1.0661 1 l-l* 18 92. 53

1. 0506 3 235 94. 31

1. 0425 4 3*0*15 95. 26

1.0324 2 410 96.51

1.0287 1 4'0-10 96.97

1.0210 1 413 97.97

1.0180 1 0-l'20 98. 35

31
Rubidium barium chromium oxide, Rb^BafCrOj^

2 4 2

Sample CuKoj A = 1.540598

OA; temp. 25±1 °C

The sample was prepared by heating a 1:1 molar o mixture of Rb2Cr207 and BaC0 3 together at 750° Internal standard Si, a = 5 43088 A

for 1 hour. This was followed by grinding, and o reheating at 750° for 48 hours. d(A) I hkJt 20(°)

Color 7. 39 2 003 11. 96

Light greenish yellow 4. 90 6 101 18. 09

4. 58 4 012 19. 38

Struc ture 3. 731 4 104 23. 83

Hexagonal, R3m(166), Z = 3, isostructural with 3. 326 100 015 26. 78

Sr3(POi+)2 and many double sulfates, chromates

,

and selenates [Schwarz, 1966] . The structure 2

.

905 65 110 30. 75

of (NHi+) 2Pb (SOit) 2 was studied by M011er [1954]. 2

.

705 2 113 33. 09

2

.

683 2 107 33. 37

NBS lattice constants of this sample: 2

.

500 2 021 35. 89

o 2

.

467 5 009 36

.

39 a = 5.8107(6) A

c = 22.210(3) 2

.

455 4 202 36. 58

2

.

430 2 018 36. 97

Volume „ 2. 291 9 024 39. 29

649.4 2. 287 12 116 39. 37

2. 189 25 205 41. 21 Density

(calculated) 4.144 g/cm^ 2

.

031 20 1' 0-10 44. 57

1. 972 1 027 45. 99

Reference Intensity 1. 895 2 211 47. 96

I/I , =5.8(2) 1. 881 5 119 48. 34

corundum

1. 876 3 122 48. 49

Additional pattern

1. PDF card 19-1066 [Schwarz, 1966]. 1. 850 1 0' 0'12 49. 20

1. 799 1 214 50. 70

References 1. 748 15 125 52. 28

Mjziller, C. K. , (1954). Acta Chem. Scand. 8, 81. 1. 677 7 300 54. 68

Schwarz, H. , (1966). Z. Anorg. Allg. Chem. 344, 1. 665 8 0' 2'10 55. 10

41.

1. 528 1X 60. 56

1. 513 1 0- 1-14 61. 19

1, 480 2 0- 0-15 52

.

71

1. 453 7 220 64. 02

1. 4448 10 2- 1-10 64. 44

1. 3869 1 309 67. 48

1. 3314 5 315 70. 70

1. 3196 8 1

• 1 • 15 71. 43

1. 2520 2 229 75. 94

1. 2102 3 045 79. 06

1. 1819 4 1' 3-10 81. 35

32
Rubidium iron chloride hydrate, Rb^FeCl^-H^O

Sainpls CuKa I X = 1.540598

oA ; temp

.

25+1

The sample was prepared by slow evaporation at o room temperature. Since the material was Internal standard Ag, a = 4. AO C C 1 UobbX A

incongruently soluble, a 1:1 molar aqueous o solution of RbCl and FeCl3 was prepared with a (Aj I nKx, some additional HCl . The first crystals formed were used. 6.92 6 020 12.78

6.31 3 Oil 14.02

O . /o JU T AT 1 C "3 "3 lo . J J Color D . DO "30 JU XzU 1 c: CO XD , Do Deep reddish orange A

ft 111 1 r^n Xo . oU

QO OAA noi Z UU , \J £, 1. X1 7/ . OP7/ Structure QC3 zXX oil o o nc Orthorhombic , Pmnb (62), Z = 4, isostructural "3 Q T r\ A4 miU JX zz0 o . yb

witn K2red5*H2U and tNrit^;2''^®*--*-5 "2^* me "3 cm X JX z4 . /U

structure of K2FeCl 5 * H2O was determined by J . dU4 C AdU zzX T c Ar\ ZD . 4U

Belianca tiy4/j

.

z o UfiU ^D > /

X

NBS lattice constants of this sample: "3 /I o . 4 JO zU niUXz0 ZD01^

• QlyX

0 J . luy T "7 1 / A/1 1 U4X O O C Q zo . by

a — y - y<i j t j ) a J . UdU "3 AJU z JX o Q o i:; zy . zb D = IJ. oib t4

J

oO TOO Xzz 29 . 70

c — / . uyz \Z

)

2.996 7 301 29.80

2.885 25 202 30.97

Volume Q

<i . o Jo Q A y u z4U O y1 A 3 T C T JX . DZ

Q "7 0 0 A 3 y / J . 0 A 1 AA lUU zX^ on 0 "3 1

"3 JX . b J

"7 A/U A "3 T UJz T 1 *7 "7 JX . / /

Density Z . O JD Qo

O / 1 z4X "3 "3 QQ J J . yy

(calculated) 2.879 g/cm^ 2.479 55 400,042 36. 21

2 . 403 J 142 37 . 40

z . JUo oz

/111 ACA 411 , UbU 38 . 99

Reference intensity z . z Jo J A O "3 Uz J 4U . zb

^/^corundum -1-7(2)

2.218 2 421 40.65

2.180 18 052 41.38

Reference o ion z . X JU O

A A r\ 4z . 4U

hseiianca , A . , i ) . Kec. bci . Kecostr . l / , lobU

.

Z . lUo 1 42 . 87

o no Q z . uoy z 4 J , ZO

2.058 5 133 43.96

2.010 14 412 45.06

z . UU^ Id OCT zoX AC T A 4d . zU

1 . yy / y

o c o zbz /I C "3 0 4d . Jo

1 . y4u Iz 44X AC nck 4b , /y

1.936 14 233 46.88

1.912 7 501 47.51

1 • odU 1

J

/I T o 4 Jz AQ Q 0 4o . yz

T o o n 1 . ozU Jo c o Joz 50.07

1 . oUU Z 0£ o ZOZ 50 . 65

1.776 4 333 51.41

1.773 5 004 51.50

1 "7 C O 1 , /Do oo 014 51 . 97

1 T C O 1 3 IJ A A 442 CO no

1 . / JU b

n o A UoU 52 . 88

1.698 3 413 53.96

1.679 6 081,522 54.61

1.6696 4 204,362 54.95

1.6552 5 034 55.47

1.6378 12 452 56.11

33
Rubidium lead chromium oxide, Rb2Pb(CrO^)2

Sampl

e

CuKai A = 1.540598

oA ; temp

.

25±1

The sajTiple wa. s p£"epa.]red by me 1ting 3. rni.xtu.ire of o o L-diliUctx u A^ , a — 4 UOO JX

Color

0 d (A) J hkil

OXJ-Uli.L. VJ-LdliyC j^CXXkJW

7. 273 12 003 12.16

S tIT U.C tuire 4. 897 25 101 18 . 10

4 . 567 10 012 19. 42

3 . 599 9 104 24 . 04

3 . 538 4 006 24 . 45

3.296 100 015 27. 03

NBS lattice constants of this sample: 2.904 75 110 30.76

0 2 . 695 7 113 33 . 21

2 . 550 2 107 33 . 80

c = 21 827 ( 3

)

2. 497 5 021 35 . 93

Volume 0 2.425 5 009 37. 03

636.70 2.283 13 024 39.43

2 . 270 12 116 39 . 68

Density 2.178 25 205 41.43

f p;^ 1 PI] 1 tpd 1 4 773 n/pm^ 2 . 002 17 1 • 0* 10 45 . 26

Reference intensity 1.957 2 027 46.34

I/I o =5.3(3) corundum -'•->\-^i 1.892 5 211 48.04

1 . 871 3 122 48. 53

1 . 861 5 119 48 . 89

1 PDF card 19-1077 fSrhwar7 19661 1. 849 1 208 49. 24

References 1.819 1 0'0'12 50.12

Miller, C. K. , (1954). Acta Chem. Scand. 8, 81. 1.794 2 214 50.85

1.742 18 125 52 . 49

41

.

1. 675 8 300 54 . 75

1 . 648 5 0*2*10 55. 73

1. 632 TX 303 56.32

1.558 2 2*0*11 59.26

1 . 5216 2 305 60. 83

1 . 4889 2 0*1*14 62 . 31

1 . 4545 7 0 'O* 15 63 . 95

1.4505 6 220 64.15

1.4329 8 2*1*10 65.04

1 . 3912 2 131 67 . 24

X.J/ 2 309 57 . 95

2 1*2*11 68 . 31

1. 3507 1 134 59. 54

1. 3276 5 315 70.93

1 "^000 X • J uwo 5 1*1*15 72 . 62

±. ii'i'i / X 229 76 . 46

1X ACiA 77 QQ

J.1 • 90741 3 045 79 . 28

1.1747 3 1*3*10 81.95

1. 1519 <1 321 83.94

1.1149 2 235 87.41

1.0987 3 3*0*15 89.03

1.0969 3 410 89.22

34
Sodium magnesium sulfate hydrate (loeweite), Na^2'*^97(^0

Sample

The sample was prepared by evaporation of an aqueous solution of a 6:7 molar ratio of

Na2S0it and MgSOi| at 95 °C. The precipitate was

filtered off while the solution was hot. The

composition of this phase was originally given

as Na2Mg (SOi+) 2* 2. 5H2O. It was corrected by

KQhn and Ritter [1958] . The sample contained

about 15% of bloedite [Na2Mg (SOi| ) 2 ' 4H20] . This

pattern has been confirmed by computer calculation using structure data from Fang and

Robinson [1970]. The sample was colorless.

Intensities

The intensities given in the table have been

calculated from the data of Fang and Robinson

[1970] , and thus represent the intensities which

would be obtained from a sample free from

bloedite.

Structure

Hexagonal, R3 (148), Z = 3, isostructural with

Nai2Mn7 (SO4) 1 3'15H20 [Schneider and Zemann,

1959] . The structure of loeweite was determined

by Fang and Robinson [1970].

NBS lattice constants of this sample:

= 18.866(2)

= 13.434(2)

A least squares refinement based on 43 unique

reflections free from bloedite gave lattice con- stants which di§ not differ from those above by more than 0.005 A.

Volume o 4140.9 A^

Density

(calculated) 2.364 g/cm^

Reference intensity

^/^corundum = 0-56(3)

Additional patterns

1. PDF card 21-1139 [Madsen, 1966]

2. PDF card 24-1107 [Heide, Min. Inst. Jena,

1967] . This pattern has the formula

incorrectly given as Na2Mg (SO4) 2 * 2. 5H2O.

References

Fang, J. H. , and Robinson, P. D., (1970). Am.

_ Mineralogist 5_5, 378.

Kuhn, R. , and Ritter, K.-H. (1958). Kali Steinsalz

2_, 238.

Madsen, B. M. , (1966). U. S. Geol. Surv. Prof.

Pap. 550B, 125.

Schneider, W. (1960). Z. Anorg. Allg. Chem. 303 , 113.

Schneider, W. , and Zemann, J. (1959). Beitr.

Mineral. Petrogr. 6, 201.

CuKai X = 1.540598 A; temp. 25±1 °C

o Internal standard Ag, a = 4.08651 A

d(A) hkX. 29 (°)

10.37

9.42

6.98

6.21

5.61

5.45

5.19

4.55

4.471

4.294

4.046

3. 904

3.759

3.612

3.563

3.493

3.458

3.277

3.251

3.175

3.144

3.109

3. 012

2.949

2.942

2.868

2.806

2.790

2.723

2.698

2.635

2.617

2.552

2.499

2.494

2.451

2. 356

2.343

2.335

2.311

2.273

2. 259

2.211

2.206

2.180

2.163

2.097

2.070

2.066

2. 023

100

18

26

14

28

32

5

8

10

65

62

2 31

9

4

2 52

45

23

41

10

4

6

3 21

22

17

23

22

47

15

17

1

1

3

10

51

54

1

2 15

15

6

3

29

11

16

101

110

021

012

211

300

202

122

003

131

113

401

312

321

410

042

303

232

223

051

330

024

241

214

502

511

422

413

600

134

431

520

205

324

342

161

440

054

612

315

244

523

514

072

116

710

434

306

541

226

8.52

9.38

12.68

14.26

15.78

16.26

17.07

19.49

19.84

20.67

21.95

22.76

23.65

24.63

24.97

25.48

25.74

27.19

27.41

28.08

28.36

28.69

29.64

30.28

30.36

31.16

31.87

32.06

32.86

33.18

34.00

34.24

35.14

35.90

35.98

36.64

38.16

38.39

38.52

38.94

39.62

39.87

40.78

40.87

41.39

41.72

43.10

43.69

43.78

44.76

35
Sodium magnesium sulfate hydrate (loeweite) Na Mg (SO ) 'IBH 0 - (continued)

d(A) I hkJl 20 (°)

1.999 8 452 45.34

1. 954 4 802 46.43

1. 917 8 354 47.38

1. 900 4 345 47.84

1. 896 4 416 47.95

1.870 3 633 48.65

1. 856 1 461 49.03

1.839 6 182 49.54

1.833 4 217 49.69

1. 805 4 642 50.51

1. 783 3 820 51.18

1. 776 6 544 51.42

1. 761 3 075 51.87

1. 739 8 553,407 52.60

1. 716 2 274 53 . 34

1. 708 3 327 53.61

1. 599 5 191 53.92

1. 694 4 740 54.08

1.6821 3 903 54.51

1.6702 2 018 54.93

1.6557 8 823,057 55.45

1. 6503 8 455 55.65

1.6448 6 208 55.85

1. 6362 5 464 56.17

1. 6301 6 247 56.40

1.6100 5 832 57.17

1. 5869 4 0'10'2 58.08

1. 5750 5 318 58.56

1. 5576 2 185 59.28

36
Sodium manganese sulfate hydrate, Na^2'^"7(^*^4)2.3'^^^2'^

Sample

The sample was prepared by evaporation of an aqueous solution of 4:3 molar mixture of Na2S0it

and MnSOi+ at 95 °C. The crystals were filtered

off while the solution was hot.

Color

Pale pink

Optical data

Unixial (-) , N = 1.501, N = 1.520

e o Structure

Hexagonal, R3 (148) , Z = 3, isostructural with

Nai2Mg7 (SOi^) i3*15H20 (loeweite) . The structure

has been studied by Schneider [1960] . /

NBS lattice constants of this sample:

a = 19.126(2) A

b = 13.529(3)

Volume o 4285.7

Density

(calculated) 2.533 g/cm^

Reference intensity

'/^corundum

=

Reference

Schneider, W. (1960). Z. Anorg. Allg. Chem. 303 , 113.

o CuKai A == 1.540598 ' A ; temp

.

25±1 °C

Internal standard Si, a = 5. 43088

OA

d(A) I hki 20(°)

10.47 55 101 8.44

9.57 25 110 9.23

7.07 85 021 12. 51

,6.25 35 012 14.15

5.683 30 211 15. 58

5.525 30 300 16.03

4.784 20 220 18. 53

4.595 25 122 19.30

4. 510 35 003 19.67

4.350 80 131 20.40

4.079 70 113 21.77

3.803 16 312 23.37

3.660 30 321 24.30

3.616 14 410 24.60

3. 531 14 042 25. 21

3.494 80 303 25.47

3.312 90 104,232 26.90

3.282 18 223 27.15

3.218 70 051 27. 70

3.189 18 330 27.96

3

o d (A) I hkS, 20 ( )

3.132 11 024 28.48

3.051 7 241 29.25

O Q "7 •? 30 o 1 / c n o Zl4

,

dUz OO QQ zy . yy

z . yu / DO Oil on "7 0

T O /I O 40 yi o o 4ZZ O 1 A A ol . 44

2.820 45 413 31.70

2,760 50 600 32.41

z , /zo lUU 1 "3 yi ICO 1 j4 / Lzi2 O O Q C oz . Ob

2. , bby y UlD , 4 Jl o o c c o J . bb

2. . fobl C O A DZ(J O O "7 0

2.603 8 333 34,43

2.527 10 324,342 35.50

O /I O "2 2. . 4o J QyIOC 7 C T Izb , Ibl o c A Jb . 14

2. . jyx y

A A r\ 44U O "7 C Q o / . by

2 , / n c yi CIO U04 , blZ o / . yy

2.329 17 315,351 38.62

2.285 5 523 39.40

oOf\ A C COT U4b , bzl OQ "7 C jy . /

b

2 . 254 18 006 39 . 96

1 TOT c c 33 d14 c 1 /I mo f\j 1

2

/in o c 4U. ob

2.194 11 116,710 41.11

2.122 6 434 42.57

2 . 11

J

b

y1 /I "3 44^ /I O "7 C 4z . /

o

2 , 095 on DUt> , b41 >1 O 7 C 4 J . lb

2 . uyy lo one con JUb , b JU A 0 OO 4 J . zo

2.046 17 425,081 44. 23

2.039 30 226 44.39

o n o o 2 . \j22 n c lo lb4

,

4dz A A no 44 . / o

2 . UUl b ICC O "7 1 iDO , Z /I y1 C OQ 4b . zy

1 . y /y oo

Q n o A^ Q

1

4b . ol .

1.973 9 713 45.95

1.938 19 354,722 46.83

1 . yzu 14 1 m "3 yi c lU / , J4b Ai on 4 / . Jl

1 . yi J lU y1 7 c c c n 41b , boU Al AQ 4 / . 4o

1 . oy J lU coo bj J 4oAO . mUl

1.882 4 027,461 48.33

1.864 6 182 48.83

1 . OflO b

CI C "7 0 1 bib , /ol AQX O O 4y . Jz

1 . o41 Qo

o o c Q nn /t Q /I Q 4y . 4o

T Q O Q 1 . ozy yC /I o b4z /I Q O O 4y . o J

1.796 10 544,372 50.80

1.781 12 137,075 51.26

1. /d1 io ceo bbJ 51 . 89

1. /ob 4

O "7 yl z /4 CO CI

1 "TOO 1 . /Z Z 1

J

O O *7 1 ClI 62 1 f lyi 53 . 15

1.717 13 526,740 53.31

1. 704 6 903 53.75

1 con 1. bol lo oi4 , Dfc>2 C /I c b4 , b4

1 . 678 14 823 54 . 66

1 . b /U 1 o x2 Ub / , 4bD b4 . y4

1.657 12 208,464 55.40

X • oz

u

po

Q O 1 7 O C j_ Dt> . / O 1.608 10 0'10-2 57.24

1.604 7 743 57.39

1.586 12 318,292 58.10

7
Acetanilide, C H NHCOCH,

6 5 3

Synonym

N - phenylacetamide

Structure

Orthorhombic, Pbca (61), Z = 8. The structure

was determined by Brown and Corbridge [1954] and

refined by Brown [1955]

.

Atom positions

All atoms were in general positions.

Lattice const§nts

a = 19.641 A

b = 9.483

c = 7.979

(published values: a = 19.640, b = 9.483,

c = 7.979 [Brown and Corbridge, 1954]).

CD cell: a = 9.483, b = 19.641, c = 7.979,

space group Pcab; a/b = 0.4828, c/b = 0.4053

Volume „ 1486. A^

Density

(measured) 1.205 g/cm^

(calculated) 1.208 g/cm^

Thermal parameters

Isotropic: overall B = 5.0

Scattering factors

C°, H°, N°, 0° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 1.471 X 10 3 I/I (calculated) = 0.50

c Additional pattern

1. PDF card 18-1501 [Billig, B. and Greenberg,

B. , Polytechnic Inst, of Brooklyn]

References

Brown, C. J. and Corbridge, D. E. C. (1954) . Acta

Crystallogr. 1_, 711.

Brown, C. J. (1956). Acta Crystallogr. 2]^, 442.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham, Eng.)

p. 202.

Calculated Pattern (Peak heights)

o d(A) I hkJ, 20 (°)

X = 1.5405

9. 82 100 2 0 0 9 .00

6. 82 3 8 2 1 0 12.58

5. 82 81 1 1 1 15.20

5.18 31 2 1 1 17.10

4.91 3 4 0 0 1 Q Oft

4. 74 6 0 2 0 1 8. 72

4. 46 26 3 1 1 1 9. 88

4. 36 27 4 1 0 20. 36

4.27 5 2 2 0 20.80

4, 07 40 0 2 1

3.99 58 1 2 1 22 . 26

3.91 29 1 0 2 22.74

3. 82 9 4 1 1 2 3.24

3.76 36 2 2 1 23. 62

3.70 73 2 0 ? 2 4.06

3.61 25 1 1 2 24.62

3. 44 47 2 1 2 25. 86

3.41 8 3 0 2 26.12

3.30 6 5 1 1 25.98

3.20 1 7 3 1 2 2 7.82

3. 09 7 4 0 2* 28. 84

3. 05 1 5 0 2 2 29 . 24

3. 02 3 0 1 2 2 29 . 60

2.884 1 6 1 1 30.98

2.815 6 2 3 31.76

2. 766 4 3 2 2 32. 34

2. 693 3 6 2 0 33. 24

2. 68"' 3 5 1 2 33.32

2.657 2 4 3 0 33. 70

2. 592 6 4 2 2 34 . 58

2.539 4 1 1 a 35.32

2. 532 4 6 0 2 35. 42

2. 478 3 2 1 3 36.22

2. 445 1 6 1 2 36. 72

2.410 2 5 2 2 37. 28

2. 377 5 8 1 0 37. 82

2.353 1 3 1 38 . 22

2.31 1 3 2 1 38.94

2. 304 4 1 2 3 39.06

2. 295 5 7 0 2 39. 22

2. 273 6 6 3 0* 79. 62

2.258 2 2 2 3* 39.90

2.214 2 2 4 1 40.72

2.186 4 3 2 3 41.26

2.097 1 4 2 3 43.10

2.065 2 7 2 2 43. 80

2. 055 2 9 1 1 44.02

2. 024 2 1 3 3 44.74

1 .967 1 5 4 1 46. 12

1 .943 3 3 3 3* 46.72

38
Acetanilide, C H NHCOCH, -(Continued)

5 D -i

Calculated Pattern (Peak heights) Calculated Pattern (Integrated)

o a (B.)

' TJ. hkX. ( ) 0

0 J hkC 29 (°) „ \ = 1. 540598A X = 1. 540598A

1.919 3 6 4 0 * 4 7.32 2.815 6 2 3 1 31 . 76

1.915 3 9 0 2 * 4 . 44 2. 76'^ 3 2 2 3 2.33

1 ft Q ^ oc 7 1 3 * 4 8.06 2 . 69 4 3 6 2 0 33.23

1 ft ft Zl 2 g 3 1 4 8.28 2. 68 5 1 5 1 2 33.35

1 ^880 2 3 3* 48. 38 2. 658 2 4 3 0 33.6?

1 .870 "7 1 0 1 1 4 8.64 2. 592 8 4 2 2 34.57

1 . 83 8 1 0 2 4 4 9.56 2.552 1 6 2 1 35.13

1 ft 1 "7 11 c 5 1 50 . 28 2 . 54 9 1 7 1 1 35.17

1 » 8 0 B 2 2 4 * 5 0.44 2. 539 4 1 1 3 35. 32

It'll 4 3 2 4* 51 . 58 2. 531 3 6 0 2 35.44

1.748 2 5 1 4 5 2.30 2.478 3 2 1 3 36. 22

1.744 2 8 3 2 52.42 it . 4't- 0 I 6 11 c. 36.73

1 Tn ft J. . 'WO 3 4 3 53.60 <i . 1 vj 2 5 2 2 37. 27

1 . 66 8 1 1 0 3 0 55.00 2.377 8 1 0 37.82

1 A A /i 1 c. 3 4* 55. 16 2. 371 1 0 4 0 37.92

1 .658 1 3 5 2 55.38 2. 353 1 5 3 1 38.22

2.317 1 3 3 2 3 8.83

2.311 2 7 2 1 38.94

2. 304 2 1 2 3 39 . 07

Calculated Pattern (Integrated) 2. 295 5 7 0 2 39. 22

d(A) I hkJ, 2G(°) „ 2.27 8 1 8 1 1 39, 53

\ = 1.540598A 2.274 4 6 3 0 39 .60

2. 273 2 0 4 39.63

9.82 10 0 2 n A\J Q C\C\ 2.258 1 2 2 3 39.90

fto . RO 1^p oc. 1 0 1 2.97 2.257 1 1 4 1 39.90

5 . 83 85 1 1 1 15.18

5.18 33 2 1 1 1 7.09 2.214 3 2 4 1 40.72

4 ". 91 3 4 0 0 1 8. 05 2.187 2 6 3 1 41 .25

P 1 ft ft 3 3 2 3 41 . 26

4,74 0 2 0 1 8. 70 2.145 1 5 1 3 42.09

** . f r ^ O 1 1 1 9. 87 2. 097 1 4 2 3 43.09

4.36 29 4 1 0 20.35

4. 27 5 2 2 0 20.79 2. 066 3 7 2 2 43 . 79

4.08 43 0 2 1 21 . 79 2.055 2 9 1 1 44.03

p n p ^ 3 1 3 3 44 . 73

3.99 6 1 J 2 1 22. 26 1.967 1 5 4 1 46.11

U 0 2 22.27 1 .943 2 3 3 3 46.70

3.91 3

1

1 0 2 22.73

3. 83 8 4 1 1 23.23 1.942 2 1 1 4 46.73

3.76 39 2 2 1 23.61 1.923 1 1 0 1 0 47.22

1.920 p 6 4 0 47 . 30

3.70 82 2 0 2 2 4. 06 1.915 1 9 0 2 47. 45

O ft 1 1 2 24.61 1 . 893 1 6 2 3 48.03

3 . 46 2 3 2 1 25.73

3. 44 53 2 1 2 25. 85 1.891 2 7 1 3 48. 06

3.41 1 4 2 0 26.11 1.884 1 8 3 1 48.26

1 ftp n 11 4 3 3 48.38

3.41 5 3 0 2 26. 14 1 . 877 1 9 1 2 48.47

o o 1 1 26.97 1 .871 1 3 1 4 48.63

3.21 2 0 3 1 2 27. 30

3. 1 0 4 4 0 2 28.81 1 . 870 2 10 1 1 48. 66

3. 09 3 6 1 0 28. 83 1 .839 1 0 2 4 49.54

1.813 1 2 5 1 50.27

3.05 16 0 2 2 29. 23 1 .807 1 2 2 4 50.46

3. 02 34 1 2 2 29.59 1 . 776 1 3 5 1 51.41

3.01 2 2 3 0 29.67

2.885 1 6 1 1 30.97

2. 828 2 5 2 1 31.61

39
Acetanilide, C^H^NHCOCH^ -(Continued)

Calculated Pattern (Integrated)

o d(A) I nKx/

X = 1.540598A

la '

1 C, Qo 1 3 51.53

1 77 n 2 4 51 . 59

1 7^5, I • ' D J 1

1 4 3 51 .83

1 7A fl c

1 4 52. 29

1 .744 1 8 31 2 52 . 43

1.722 1 4 2 4 53.15

1 . "^08 2 3 4 3 53.60

1 . 668 1 1 0 3 0 55.00

1.663 1 2 3 4 55.20

1.657 1 3 5 2 55. 40

1.633 1 10 3 1 56.29

40
Allobarbital, C^^H^^'^^Oa

Synonyms

5,5 - diallylbarbituric acid. Dial 8 d(A) I hk£ 20(°) „ Structure \ = 1.540598A

Monoclinic, C2/c (15) , Z = 8. The structure was determined by Escobar [1975]

.

10.16 6 0 0 2 8. 70

7.17 3 2 0 0 12.34

Atom positions 6. 50 100 1 1 0 1 3. 62

There was some disorder in the structure, with 6.39 52 -2 0 2 1 3.84

one carbon randomly occupying 2 sites in the 6. 05 51 1 1 1 14.62

proportion of 4 to 1. All other atoms were in

general positions [ibid.]. 5. 68 1 6 -1 1 2 15.60

5. 43 26 2 0 2 1 6. 30

Lattice constagits 5.29 25 1 1 2 16.76

a = 14.570 A 5. 08 44 0 0 4 1 7. 46

b = 7.289 4. 88 33 -1 1 3 18.18

c = 20.618

6 = 99.83° 4. 52 2 -2 0 4 19.62

(published values: a = 14.569(6), b = 7.289(4), 4.16 6 -1 1 4 21 .34

c = 20.617(7), e = 99.83(4)° [Escobar, 1975]). 4.03 34 -3 1 1 22.02

4.00 14 3 1 0 22.20

CD cell: a = 20.618, b = 7.289, c = 14.570, 3.91 7 _3 1 2 22. 68

6 = 99.83°, space group A2/a; a/b = 2.8286,

c/b = 1.9989 3. 821 7 3 1 1 23.26

3. 681 1 2 -3 1 3 24.16

Volume o 3. 642 ?2 0 2 0 24.42

2157.5 3. 587 1 0 0 2 1 24. 80

3. 553 6 3 1 2 25.04

Density

(measured) 1.278 3. 386 6 -3 1 4 26.30

(calculated) 1.282 3. 329 4 1 1 5 26.76

3.285 1 ^ -2 0 6 2-^.12

Thermal parameters 3. 248 52 2 2 0* 27 . 44

Isotropic: overall B = 4.0 3.216 1 5 4 0 2* 27. 72

Scattering factors 3. 169 5 2 2 1 28.14

C°, H°, N°, 0° [International Tables, 1962] 3. 1 02 6 -1 1 6 28.76

3. 026 1 1 2 2 2 29.50

Scale factors (integrated intensities) 2. 944 1 8 3 1 4 30. 34

Y = 1.627 X 10~^ 2.877 2 2 0 6 31 .06

I/I (calculated) = 0.65

c 2. 845 2 2 2 3 3 1 . 42

Additional pattern 2.788 2 -3 1 -6 32.08

1. PDF card 5-158 [Huang, 1951] 2. 71 4 9 4 0 4* 32.98

2. 692 4 -5 1 2 33.26

References 2.671 3 5 1 0 33. 52

Huang, T.-Y. (1951). Acta Pharm. Int. 2_, 43. 2. 639 6 -2 2 5* 33. 94

International Tables for X-ray Crystallography, 2. 595 1 5 1 1 34 . 54

III (1962) . (The Kynoch Press, Birmingham, 2.555 & -4 2 2 35.10

Eng.) p. 202. 2. 53 4 5 -2 0 8 35.40

2.481 2 0 2 6 36.18

2. 447 3 2 2 5 36 . 70

2.429 5 -1 1 8 36.98

2. 420 5 3 1 6 37. 12

2.405 3 -4 2 37. 36

2. 399 3 1 3 0 37 .46

Calculated Pattern (Peak heights)

2. 388 3 - 1 3 1 37.64

2. 371 4 1 3 1 37. 92

2.346 3 -1 3 2 38.34

2. 323 2 -6 0 4 38. 74

2.31 7 2 1 3 2 38 . B-i

41
Allobarbital, C^pH^^f^^Os "(Continued)

Calculated Pattern (Peak heights)

o d(A) I hkH 2e(°) „

\A

2. 275 1 2 U

a + o ^ ^ c c a o ^ • t> o 2,245 1 \J c.

/i r\ 1 /i y • 1 'f- 2.22 3 2 5 1 4 4 0.54

2,184 2 -1 1 9 41 .30

2.179 2 & 4 41 .40

2. 172 4 -3 "3J 1 A 1 C= /i 2.167 4 3 fl\J ^1*r 1 »

ftD A*+ 2.082 2 1

11 Q

2. 046 2 -4 2 7 44 . 24

2.03 3 0 0 1 0* 44. 54

2.006 -5 1 Q O • i C 2,000 -6 c 1.984 -7 1I + /i c; CO M- ^ . D O

1 .959 -6 2 4 46. 32

1 .952 -7 1 4* 46.48

1.923 -4 2

1 8 * 1.913 -4 0 1 0* 4 7.48

1 . 86 1 -5 3 2 4 8.90

1 . 853 3 3 5* 49.12

1 . 848 6 2 3 49.26

1 . 843 -7 4 9.42

1,822 J 1 3 7*- 5 0.02

1,813 4 r>c o n<j • J Aw

1 . 791 2 -8 0 4* 50. 96

1,766 2 2 4 0 51 .72

1 . 746 1

-7 1 1.714 1 -2 1 p + 5 3.40

1.710 1 -8 0 6* 53 . 54

1 . 69 0 1 -2 4 4 54.22

1 , 683 1 5 3 4 54, 46

1 ,630 1 -4 4 1 56, 42

1.624 2 -4 4 2* 56, 62

1.608 1 -4 4 3* 5^,24

1 , 59 5 1 2 4 5* 57. 76

Calculated Pattern (Integrated)

d(A) I hkS. 20 (°) „ A = 1.540598A

0, 1 6 6 0 0 2 8, 70

7,18 3 2 0 0 12,32

6. 50 100 1 1 0 13,61

6,40 45 -2 0 2 13,83

6,33 4 -1 1 1 1 3,97

6. 06 5 3 1 1 1 14.62

5. 68 1 6 . 1 2 1 5 60

5. 44 2 0 2 1 6. 28

5. 29 ? 6 1 1 2 15.74

5. 08 47 0 0 4 1 7.45

4. 88 36 -1 1 3 18,16

4. 53 3 _ 2 0 4 19,60

4. 16 6 -1 1 4 21 ,34

4. 04 37 • 3 1 1 22,01

4.00 1 1 3 1 0 22,21

3,917 3 -3 1 2 22 , 68

3,82 3 8 3 1 1 2 3,25

3,682 1 2 -3 1 3 24,15

3, 645 2 5 0 2 0 24, 40

3, 587 1 1 0 2 1 24, 80

3, 553 6 3 1 2 25, 04

3, 386 5 1 4 26, 30

3, 331 3 1 1 5 26 , 74

3. 286 1 4 -2 0 6 27, 1 1 3. 250 ^7 2 2 0 27 , 42

3. ?48 -2 2 1 2"'. 44

3, 247 1 3 3 2 7,45

3. 21 6 1 3 4 0 2 27,72

3. 209 3 0 2 3 27 , 78

3.171 3 2 2 1 2 8,12

3. 167 1 -2 2 2 28,16

3.103 •7 -

1

1 6 2 8,75

3. 028 1 0 2 2 2 29,48

3, 022 4 -2 2 3 29.53

2.961 7 0 2 4 30.16

2,945 2 1 3 1 4 30.33

2,878 3 2 0 g 31.04

2, 845 2 2 2 3 31 .42

2,788 2 -3 1 6 32.08

2.730 1 -1 1 7 32. 78

2.720 7 4 0 4 32.90

2.71 3 5 0 2 5 32 .99

2. 705 1 -5 1 1 33.10

2.704 1 -4 0 6 33.10

2, 691 3 -5 1 2 33. 27

2,671 2 5 1 0 33. 52

2, 646 2 2 2 4 33. 85

2, 639 5 -2 2 5 33.94

2, 596 1 5 1 1 34. 53

2,554 5 -4 2 2 35.10

42
Allobarbital

,

^10^^ 12^ 2^3 -(Continued)

Calculated Pattern (Integrated)

d(A) I hkJl 20(°) „ X = 1.540598A

2 . 53 4 6 -2 0 8 35.40

2,481 2 0 2 6 36. 18

2 . 44 7 3 2 2 5 35.69

2. ^30 _ iI

11 QO

2.420 4 3 1 6 37. 13

2 . 40 4 3 -4 2 4 37. 37

2 . 395 1 1 3 0 37.51

2. 38

7

2 -1 3 1 37.55

2. 371 /t*T ^ ~a 1 2. 347 3 -1 3 2 38. 33

2. 323 2 -6 0 4 38. 74

2.317 1 1 3 2 38. 84

2 . 2"' 5 1 2 0 8 39 . 58

2.245 1 Q c. 2.223 2 5 1 4 40. 55

2.185 2 -1 1 9 41.28

2.180 1 4 2 4 41 . 39

2.172 5 -3 3 1 41 . 54

2. 166 3 3 0 41.66

2. 083 1 1 1 9 43.41

2.080 1 -2 2 8 43 . 46

2.046 2 -4 2 44. 23

2 • 03 1 1 0 0 1 0 44.57

2. 006 1 -5 3 4 5.15

2.000 1 6 2 0 45.30

1 . 997 1 -6 2 3 45. 37

1.985 1 -7 1 3 45.67

1.9 59 1 -6 2 4 46.32

1 .923 1 -4 2 s 4 7 p 4

1.861 1 -5 3 2 48.90

1 . 84 8 1 6 2 3 49.27

1 . 842 1 -7 1 6 49. 43

1 . 826 1 5 1 7 49 . 90

1.791 o o

1 .766 2 2 4 0 51.71

1.746 1 7 1 4 52. 37

1.714 1 -2 0 1 2 53.40

1 . 69 0 1 -2 4 4 54.22

1 .683 1 5 3 4 54 . 47

1 . 67 0 1 -1 1 1 2 54.94

1 . 63 0 1 -4 4 1 56.42

1 . 624 1 -4 4 2 56. 63

1 .608 1 -4 4 3 5"'. 23

1 2 4 5 57.74

43
Calcium carbonate, aragonite, CaCO

structure

Orthorhombic , Pnma (62) , Z = 4. The structure

was determined by Bragg [1924] and refined by

de Villiers [1971]. Aragonite is isostructural

with strontianite (SrCOa) and witherite (BaC03)

[de Villiers, 1971]

.

Atom positions

4(c) 4 calcium

4(c) 4 carbon

4(c) 4 oxygen (1)

8(d) 8 oxygen (2)

Polymorphism

There are 2 hexagonal polymorphs, calcite and

vaterite; the 3 forms may coexist in synthetic

samples

.

Lattice constants

a = 5.740(1)

b = 4.9614(6)

c = 7.966(1)

This cell was refined from NBS data [Swanson,

Fuyat and Ugrinic, 1954, and on PDF card 5-453]

CD cell: a=5. 740(1), b=7. 966(1), c=4. 9614(6),

space group, Pnam, a/b = 0.7206, c/b = 0.6228

Volume o 226.9 A

^

Density

(calculated) 2.931 g/cm^

Thermal parameters

Anisotropic [de Villiers, 1971]

Scattering factors

Ca^ , C° [International Tables, 1962]

0^ [Suzuki, 1960]

Scale factors (integrated intensities)

Y = 0.220 X

10~^

I/I (calculated) = 0.98

c Additional patterns

1. PDF card 5-453 [ Powder Diffraction Data 1976]

2. PDF card 24-25 [Smith et al. , 1973]

References

Bragg, W. L. (1924). Proc. Roy. Soc. A105 , 16.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham, Eng.)

pp. 202, 204.

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. 16.

Smith, D. K. et al. (1973). The Annual Report to the Joint Committee on Powder Diffraction Standards . Suzuki, T. (1960). Acta Crystallogr. 13, 279.

Swanson, H. E. , Fuyat, R. K, and Ugrinic, G. M. (1954). Nat'l Bur. Std. U.S. Circ. 539, 3_, 53.

de Villiers, J. P. R. (1971). Am. Mineralogist 56 , 758.

Calculated Pattern (Peak heights)

d(A) I hkS, 29 (°) „ A = 1.540598A

* • vj ^ -J \ 1 0 1 19.06

4*211 5 0 1 21.08

3a 98 0 2 0 0 2 22.32

3 * 394 100 1 1 1 26.24

3.271 62 1 0 2 27.24

2.8698 4 2 0 0 31 .14

2.7315 1 1 1 1 2 32.76

2.6995 62 2 0 1 33. 16

43 2 1 0+ 36. 16

2.4100 18 1 0 3 37.28

2 . 37 0 8 42 2 1 1 37.92

2.34 1 1 31 0 1 3 33.42

24 2 0 2 38.64

2. 1893 1 5 1 2 1 41.20

2. 1682 1 1 1 3 41 .62

2. 1055 22 0 2 2 42.92

1.99 1

1

6 0 0 4 45.52

1 .977

1

69 1 2 2 45. 86

1 .9498 1 2 0 3 46.54

1.8813 34 1 0 4 48.34

1 .8769 38 2 2 0 48.46

1 . 8266 3 2 2 1 49.88

1.81 39 28 2 1 3 50.26

1& -T=iQ • C 1I 4 1 1 4 51 .94

1.7416 28 3 1 1 52.50

1. • r 1 2 3 52.94

1 • r <;**o 1 S 3 0 2 53.06

1 • f

y

O 2 2 2 53.96

1 • OOOV C—p 2 0 4 56. 18

1.6296 1 3 1 2 56.42

11 • ^1O i onvu C 0 3 1 56.82

1

u 3 1 59.24

1 c "3 c A p 0 5 60.24

\ 2 2 3 60.38

1.5168 1 0 1 5 61.04

1 - AO Q

1

1 2 4 61 .84

1 - A7 RO 3 1 3 2 62.92

X • *r O \J J 7 1 1 5 63.38

1 ^ A"? 2 3 O-l- 65.04

1 . A 1 PI 4 4 0 1 66.12

1.4102 4 2 3 1 66.22

1.40 38 4 0 3 3 66.56

1.3786 1 4 1 0 67.94

1.36 59 4 2 2 4 68.66

1.3583 5 4 1 1 69. 10

1.3501 2 4 0 2 69.58

1.3410 3 2 1 5 70.12

1.3278 2 0 0 6 70.92

1.3055 1 1 2 5 72.32

1.3024 1 4 1 2 72.52

44
Calcium carbonate, aragonite, CaCO^ - (Continued)

Calculated Pattern (Peak heights)

0 d (A) I hk)l 20(°) 0 = 1.540598A

o 2 3

a0 7«s - A

•7 A 7A 7ft Q 3 3 1X 77f f • X

1 AU

4 1 7ft A A

1.2146 2 2 2 5 78.72

X • £U 3 f 3 2 A^ 7Q AP

X • X 7 f

1X a -a ft A "RA

1 « 1 A Aft 0 3 1

ft A ^ 7ft

A • * « WO Q 0 2 0 ftp. T

A

1.1643 1 4 0 4 82.84

A . X a 1 4

0 ft PA

1.1 1 1 cp ft A . "^fl 1.1 "^AS 1X 2 4 00 • X 0

1 . 1359 1 5 0 X

ft Ck. A A 1.1333 1 4 1 4 85.64

A . A iJ A O 1 3 3

a ft «^ - 7ft 1.12 69 2 p A A A . PA

1 . 1251 4, 1 3 A A . AP

1.11 64 X1 1 0

•7

r A7-. PA

1.1075 2 5 1 1 88.14

X • X V w X X 5 0 OA 00 *

X • u 7 r o 1X

•a 0G. cO 0 V * 1 ^

1 • U 7 f 0c. 2 4 c. 89 • 44

1 • 0890 X 1 1 1 on A A 1*0639 1 2 2 6 90.58

X 4 3 X 0 1 AA

1 • 0655 p c a7£:* p AAou

1 • 0595 3 3

A 0 p ft

1 • 0579 1X 2 0

•7t Q . AA

1*0539 1 4 2 4-t- 93.92

X • U *r O 3 X 2 4

a0 Q A Q A

1X » 1X cD V 0 • £o

X • li O 90 *A

1 4 7O « I 2

X * VfO J\J 4. 5 2 1 96* 44

1*0180 1 1 2 7+ 98*34

1 . fin7Q 5 2 9 y . 00

X1 .* nfJ7n( U

-a A*r 99.80

A•t 4 3 100. 28

* 7 7 oo 1X 3 2 D 1 U 0 . 96

.9957 1 0 0 8 1 0 1 . 36

.9946 1 5 0

A•» 1 A • CO

.9884 1 2 4 A 1 A *> A A .9840 3 3 t A "a A A .98 1

1

2 1 0 0 1 A _ A.A

.9795 1 4 2 5 1 03* 70

.9739 2 2 3 6+ 104.54

.9732 1 2 2 7 104*66

.9706 2 1 5 1 105*06

.9648 1 1 4 5 105*96

.9624 1 1 1 8 106*34

Calculated Pattern (Peak heights)

d(A) I hkJl 20 (°) „ \ = 1.540598A

.9596 3 3 1 7 106.78

.9568 3 6

t\0 u* ^ OA X 0 f *

1

•a 11 A0 0Q * AO

.9497 1 6 0 1, t A 0 A A X U 0* 40

.9407 1 2 u 8 109* 94

.9378 1 2 5 0 110*44

.9365 1 5 3 1 1 1 0 * 68

.931

5

3 2 1 + 111* 58

.9295 3 0 5 3 111* 94

.9252 1 1 3 7 112* 72

.9231 1 5 2 4 1 13*12

.9175 1 1 5 3+ 1 1 4 * 18

.9154 2 5 1 5 1 1 4 * 60

.9132 2 4 4 2 115* 02

.91 £:o •a0 1 c. 0Q Xlie1 0* OA

.9063 2 0 4 6+ 116.40

.90 01 1 6 0 3 1 17.70

. ovo 1 1 ** 0-a XT 110. O*!- . 8926 1 2 0 119. 30

.89 1

2

2 2 3 7 119. 62

.88 56 2 6 1 3 120.68

.8643 2 2 5 3 121.18

.8796 1 2 2 8 122 . 26

.8776 2 4 1 7+ 122. 74

.8755 2 3 5 1 123. 24

.8712 1 0 1 9+ 124.30

. 8643 2 2 4 6 1 26. 06

.860

1

3 5 2 127. 1

6

0 c 0 "a a0

. 0489 4 4 4 13 0. 30

.8460 6 2 3 131.14

.8439 1 3 8 131. 78

.84 19 3 3 7 132. 40

• 839

1

4 2 7 133. 26

.8378 5 4 1 1 33.68

.8360 3 5 3 134.26

. 8338 2 1 9+ 135. 0 0

.8320 3 2 8 135.58

• 8269 0 6 0 1 37 . 36

. 6243 5 4 2 138. 30

.8202 6 0 5 139.84

.8161 4 5 0 141 .42

.6157 7 0 1 1 4 1 . 58

.8142 6 2 4+ 142.20

.61 16 2 4 5 1 143.20

.81 16 2 5 3 5 143.28

.8096 2 0 6 2 144. 14

.8062 1 2 5 5+ 144,76

.8049 1 7 1 1 146.26

.8031 1 7 0 2+ 147. 14

45
Calcium carbonate, aragonite, CaCO^ - (Continued)

Calculated Pattern (Peak heights) Calculated Pattern (Integrated)

0 d(A) I hkX, 2Q{°) „

o d(A) I 2e(°) „ X = 1. 540598A X = 1. 540598A

.8017 3 6 2 147.82 1.6362 3 Z 0 4 56. 17

.8006 1 2 2 9 148.38 1.6290 1 3 1 2 56.44

.7977 1 5 1 7 149.90 1 .6193 2 0 3 1 56. 81

.7966 1 0 0 10 150.46 1.5584 7 1 3 1 59.24

.7946 1 2 6 0 1 51 .60 1.5530 1 0 2 4 59.47

.7927 1 7 1 2 152.70 1.5352 2 1 0 5 60.23

.7906 2 6 3 3 154.00 1.5326 1 2 2 3 60.35

. f o ^w 1 1 0 10 155.00 1.5169 I 0 1 5 61 .04

.7849 2 4 3 7 157.90 1.4991 7 1 2 4 61.84

.7834 1 7 0 3 159.00 1.4884 I 3 2 1 62.34

1 .4760 4 1 3 2 62.92

1.4666 8 1 1 5 63.37

1.4350 1 4 0 0 64.93

1.4329 1 2 3 o 65.04 Calculated Pattern (Integrated) 1.' 161 1 3 2 2 65.91

o d(A) I hkJi. 20(°) „ 1.4123 4 4 0 1 66.11

X = 1.540598A 1.4103 3 2 3 1 66.21

M.1 *. A 0 3 3 66. 56

1.3785 1 4 1 0 67.95

4.657 1 0 1 19.04 1 .3658 4 2 2 4 VO. OO

4.21 1 5 0 I 1 21 .08

3. 983 2 0 0 2 22.30 1.3636 1 1 3 3 68 .79 3.395 10 0 1 1 1 26. 22 1.3583 6 4 1 1 69.10 3.272 62 1 0 2 27. 23 1.3501 2 4 0 2 69. 58

1.3483 1 2 3 2 69 . 68 2.8700 4 2 0 0 31.14 1.341

1

3 2 1 5 70. 11 2.7317 10 1 1 2 32.76

2.7001 65 2 0 1 33.15 1.3293 1 3 1 4 70. 83 2.4843 34 2 1 0 36. 13 1.3277 2 0 0 6 70.93 2.4807 18 0 2 0 36.18 1.3054 1 1 2 5 72.33

37.28 1.3027 1 4 1 2 72.50 2.4100 1 8 0 3

1. 26 1

0

Q 2 3 a•J 75.30 2.3716 45 2 1 1 37.91

2.3411 31 0 1 3 38.42 1.2421 3 4 2 0 76.65 2.3285 21 2 0 2 38.64 1.2403 7 0 4 0 76.78 2.1894 16 1 2 1 41.20 1.2360 10 3 3 1 77. 10

41.63 1.2235 7 4 1 3 78.04 2.1678 1 I 1 3 1.2146 2 2 2 5 78.72

2. 1057 24 0 2 2 42.92

1.9915 4 0 0 4 45.51 1.2058 9 3 2 4 79.41 1.9769 79 1 2 2 45.87 1.2050 4 2 0 6 79.47

1.9491 1 2 0 3 46.56 1.1937 1 3 3 2 80.38

34

1.1887 7 3 1 5 80.79 1.8815 1 0 4 48.34 1 . 18 58 4 2 81 .02 1.8768 21 2 2 0 48.46

1.8604 1 3 0 1 48.92 1. 1709 I 2 1 6 82.27 1.8268 2 Z 2 1 49.88 1. 1706 1 1 0 2 6 82.30

1.81 41 32 2 1 3 50.25 1.1642 1 4 0 4 82.85

1. 1598 1 4 2 83.23 1.7592 4 1 1 4 51.94 1.1470 1 2 6 84.38 1.7420 33 aO 1 1 52.49

1.7286 8 1 2 3 52.93 X • 1 o oo 2 4 u 85.15 1.7247 15 3 0 2 53.06 1. 1363 5 0 1 85.36 1.6977 3 2 2 2 53. 96 1.1335 4 1 4 85 . 63

1. 1318 3 3 3 85.78

1.1271 2 2 4 1 86.22

46
Calcium carbonate, aragonite, CaCO^ - (Continued)

Calculated Pattern (Integrated) Calculated Pattern (Integrated)

d(A) I hkll 20(°)

0 d(A) I hkS, 2e(°) „ A = 1.540598A X = 1. 540598A

1 • 1251 4 1 3 5 86.41 . Q 1 Q 4 4 1X X X X • *r7

1 • 1251 1 4 2 3 86.41 • ij X 1 5 X i A • 07

1 « 1 163 1 1 0 7 87.27 2

c i 111* 111

1. 1092 1 0 1 7 87. 97 0

c;

i_) a X111X X • OA7 *r 1. 1076 3 5 1 1 88.13 .9252 1 1 3 7 112.72

1 •1031 1 5 0 2 88. 58 - Q p "a p 1X 5 p A*fr 1 1 "a 11 X 1 0 • 1 1 !• 1029 1 1 4 3 88.61 1X 3

A•r A* X 1 O • ^3

1 • 0979 1 3 2 5 89 . 1

1

•9 1 75 1 5 a X

1 Xt A•* .• X1 A0

1 . 09 47 2 2 4 2 89.44 • 9 1 54 p 5 X1 1X X

1 A*T .• 3 Q7 1.0890 2 1 1 7 90. 03 • 9134 1 4 4 2 1 14.99

1*08 39 2 2 2 6 90 . 58 • 7 X £-0 X1 2 c p 1 Jl 0 • 1 U

1 .0740 1 4 3 1 9 1 .66 • 9 1 23 4 1 p Q0 11^- X X 0 • PO

1 • 0654 2 2 3 5 92. 61 •9071 X1 4 p X

1 X1 ft0 -• ^0PA

1 • 0594 1 3 3 4 93. 28 p 0 4 X

1 1X A0 .• AnH 1.0579 1 2 0 7 93.46 .9000 1 6 0 3 1 17.71

1.0539 1 4 2 4 93.92 .8961 2 4 3 5 1 18.54

1.0537 1 5 0 3 93.94 .89 26 1 6 2 0 119.31

1.0528 1 0 4 4 94.05 .8912 2 2 3 7 I 19.63

1.0464 1 2 4 3 94.80 .8870 1 2 1 120^54

1.0425 2 4 1 5 95.28 .8856 3 0 1 3 120^88

« f\ ^ CA 1 A* A*T .8843 3 2 5 3 121^17

1 f\ jk A. 2 1 r 96 . 24 .8833 1 3 0 8 121 .40

1 • 0330 5 p 1 96. 43 .8796 2 2 2 8 122. 26

1

1 c nU 1t oVQQ i 1 a 98 . 23 . 8777 1 5 4 122 . 72

1*01 80 1 1 2 7 98.35 .8776 J 4 1 7 122.74

1 Art "70 A. 5 p 2 99 . 68 .8755 3 5 1 123. 24

1 • KjKJ f VI

•a 3 99.81 . 8748 1 0 9 123. 42

•+ 4 3 3 1 00. 28 .87 1 4 0 1 9 1 24 .26

« WOO 1 3 2 100 .97 .87 10 6 2 2 1 24 (35

.9957 1 0 0 8 10 I .35 .8696 3 1 8 124.70

• yy *fro 5 101. 52 . 8643 2 4 6 1 26 . 06

OQ Q A 1 2

A*r 102. 40 .8623 6 0 4 10^ 1^0. COoo

•yQo AHUA 3 •J K 103.04 . 86 0 1 3 5 £. OA 1 1 1 A 1 03. 47 .8523 5 3 1 ^y . J

I

• 9796 1 4 2 5 103.69 .8496 6 1 4 130.10

1 4 Q 104. 45 . 8489 4 1 0 u .01

. y f oy 2

a 104. 55 .846

1

6 2 3 131. 1

0

O~7 1L 1 i 2 p •7 104. 67 . 8458 2 0 9 131 .21

p 1

CL 10 5.07 .8438 1 3 8 131. 82

.9699 1 5 2 3 105. 17 .84 23 0 5 5 132.28

. 9648 1 1 •f 1 A *^ - OA .84 19 3 3 7 1 32 .41

.9625 1 1 1 0 & u 0 • 00 .8396 4 3 6 133. 1

1

. 9596 5 3 1

r 1 u 0 • f 0 • 8391 4 2 7 133. 27

.9567 O 6 u 1 C\7 ^0 f\ L \J 1 • £ 0 • 8378 5 4 1 133. 67

.9520 1 4 3 4 1 08.02 .8361 3 5 3 134.25

.9498 1 6 0 1 108.38 • 8338 5 2 1 9 135.00

.9407 1 2 0 8 109.93 .8334 2 1 5 5 135. 14

.9384 1 4 4 0 1 1 0.34 .8321 3 3 2 8 135.55

.9378 1 2 5 0 110.45 .8297 1 1 4 7 136.36

.9365 2 5 3 1 1 1 0 . 67 .8281 1 6 3 0 136.93

47
Calcium carbonate, aragonite, CaCO^ - (Continued)

Calculated Pattern Integrated)

0 I hkii. X

20 (°) „ = 1.540598A

.8269 1 0 6 0 137. 36

.8250 1 \ 2 9 1 38. 04

.8243 2 5 4 2 138. 30

.8237 1 6 3 1 138. 53

.820 2 1 6 0 5 139. 84

.8162 1 4 5 0 141. 40

.8157 1 7 Q 1 141. 59

.8145 1 6 2 4 142. 07

.8142 1 1 6 1 142. 21

o 1 in . o 1 1

V

4 4 5 1 143. 15

.81 15 4 5 3 5 143. 31

.8096 1 0 6 2 144. 13

.8086 1 4 4 5 144. 61

.8082 1 5 0 7 144. 77

.8082 1 2 5 5 144. 77

• o\j oo A 3 5 •+A 145. 96

1 2 4

"7f 146. 28

• 8049 oC, 7 1

11 146. 29

• 8032 2. 7 Q 2 147. 1

1

.8031 1 5 4 3 147. IS

.8017 7 1 6 2 147. 82

.8005 1 2 2 9 148. 40

.7995 1 4 5 2 148. 91

.7977 3 5 1 7 149, 89

0 0 i u 150.47

.79 46 3 2 6 0 151. 60

.7930 1 3 1 9 152. 52

.7928 1 7 1 2 152. 61

.7905 5 6 3 3 154. 01

.7890 2 1 0 10 154. 98

.7848 5 4 3 7 157. 90

.78 35 1 7 0 3 158. 94

48
Calcium oxide (lime), CaO

structure

Cubic, FmSm (225), Z = 4, isostructural with NaCl

[Davey and Hoffman, 1920]

.

Atom positions

4(a) 4 calcium

4 (b) 4 oxygen

Lattice const§nts

a = 4.8108 A

(published value, 4.8105 [Swanson and Tatge,

1953, and on PDF card 4-777])

Volume o 111.34 a3

Density

(calculated) 3.345 g/cm^

Thermal parameters

Isotropic: calcium B = 0.5; oxygen B = 1.0

Scattering factors

0^" [Suzuki, 1960]

Ca^ [International Tables, 1962]

Scale factors (integrated intensities)

Y = 0.611 X

10~3

I/I (calculated) =4.56

c Additional pattern

1. PDF card 4-777 [ Powder Diffraction Data , 1976].

References

Davey, W. P. and Hoffman, E. O. (1920). Phys. Rev.

15 , 333.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham, Eng.)

p. 204.

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. 8. Suzuki, T. (1960). Acta Crystallogr. 13^, 279.

Swanson, H. E. and Tatge, E. (1953). Nat'l. Bur. Std. U.S. Circ. 539, 1, 43.

Calculated Pattern (Peak heights)

0 d(A) I hkA 2e(°) „ X = 1.540598A

f f « f 1

t1\ £ • *vU S A

\ c\t\ 2

r\

\I nu Or* OO

A • f V w O •t ^ 2 o£. OO* OO

1 •4504' 3 1X AA . 1 A

1.3887 13 2 2 2 67.38

I • 2026 5 4 n A\J 7f O^ • AOOA

1*1 037 5 3 •J

1X Aft . 1.0757 14 4 2 0 91.46

.9820 11 4 2 2 103.34

.9259 5 5 1 1* 1 12.60

.8504 4 4 4 0 129.86

.8132 7 5 3 1 142.62

.8018 1

1

4 4 2 + 147.78

Calculated Pattern (Integrated)

d(A) I hkil 20 (°) „ A = 1.540598A

.7775 36 1 1 1 32.20

..4054 100 2 0 0 37.35

.7009 54 2 2 0 53.86

.4505 16 3 1 1 64. 15

.3888 15 2 2 2 67.38

.2027 6 4 0 0 79.65

. 1037 6 3 3 1 88.52

.0757 17 4 2 0 91.46

.9820 14 4 2 2 103.33

.9258 5 5 1 1 1 12.61

•9258 2 3 3 3 1 12.61

.8504 8 4 4 0 129.85

• 81 32 16 5 3 1 142.62

.8018 22 4 4 2 147.77

.8018 & 6 0 0 147.77

49
Cerium zinc, CeZn.

structure Calculated Pattern (Peak heights)

Orthorhombic , Amma (53) , Z = 4, from powder data. 0 The pattern is nearly identical to that of PrZns d(A) I hkJl 20(°) „ (space group Pnma) except that for CeZn3, all A = 1.540598A

hk5. reflections having k+l = 2n+l were absent.

suggesting a change to the A-centered lattice

[Bruzzone et al. , 1970]. 4.227 5 0 1 1 21 .00

4.103 5 1 0 2 21 .64

Atom positions 3.567 10 \ 1 1 24.94

The structure was determined with all atoms in 3.321 10 2 0 0 26.82

positions 4(c) of Pnma. 2.61 1 100 2 1 1 + 34.32

Lattice constants 2.564 65 1 1 3 34.96

a = 6.644 A 2.429 15 1 0 4 36.98

b = 4. 627 2.313 35 2 0 38.90

c = 10.437 2. 132 30 2 1 3 42.36

[Bruzzone et al., 1970] 2.039 15 3 0 2 44.40

CD cell: a = 6.644, b = 10.437, c = 4.627, space 2.015 1 1 2 2 44.94

group Amam. a/b = 0.6366, c/b = 0.4433. 1 .962 5 3 1 1 46. 24

1.898 5 2 2 0 47.88

Volume o 1.731 1 5 0 2 4 52.84

320.9 a3 1 .689 5 3 0 4 54.28

Density 1.684 5 1 0 6 54.44

(calculated) 6.961 g/cm^ 1.675 10 1 2 4 54.76

1.661 5 4 0 0 55.26

Thermal parameters 1.651 10 2 1 5 55.62

Isotropic: overall B = 1.0 1.546 5 4 1 1 59.76

Scattering factors 1.530 1 0 3 2 2 60.48

n n Ce", Zn" [Cromer and Mann, 1968] 1 .4432 1 3 1 5 64.52

1.4258 1 4 1 3 65.40

Scale factor (integrated intensities) 1 .4193 1 0 1 7 65.74

Y = 0.512 X

10~^ 1.4012 1 4 0 4 66.70

References 1.3872 15 1 1 7* 67.46

Bruzzone, G. , Fornasini, M.L. and Merlo, F. (1970). 1.3793 5 1 3 3 67.90

J. Less~Common Metals 22, 253. 1 .3680 5 3 0 6 63. 54

Cromer, D. H. and Mann, J. B. (1958). Acta Crystal- 1.3641 5 3 2 4 66.76

logr. A24, 361. 1.3607 5 1 2 6 68.96

1.3494 5 4 2 0 69.62

1.2978 5 2 3 3 72.82

1.2803 1 1 0 8 73.98

1.2677 1 5 1 1 74.84

1.2144 1 2 0 8 78.74

1.1989 10 5 1 3* 79.96

1. 1841 1 5 0 4 81.16

1. 1774 5 3 2 6 81 .72

1.1620 1 2 3 5 83.04

1.1568 1 0 4 0 83.50

1. 1236 1 4 3 1* 86.54

1.1203 1 1 2 8 86.88

1. 1073 1 6 0 0 88. 16

1.0752 1 2 2 8«- 91.52

1.0721 1 0 3 7* 91.86

1.0655 1 2 1 9 92.60

1.0583 5 1 3 7<- 93.42

1.0443 1 1 4 4+ 95.06

1.0193 1 6 0 4 98.18

1.0111 1 3 2 8 99.26

50
Cerium zinc, CeZn^ - (Continued)

Calculated Pattern (Peak heights)

o d(A) I hki 20(°) ^ A — ±.D4UDyort

1.0061 1 3 4 2 99.92

1.0020 1 5 3 1 100.48

.9989 1 6 2 0 100.92

.9963 1 2 0 1 0 101.28

.9699 5 5 1 7 105.16

.9671 5 5 3 3 1 05.60

.9543 1 3 4 4 107.64

• 9514 1 0 2 10 108.12

a 9491 4 4 0 1 08« 50

.9338 J 7 0 2+ 111.16

.9328 1 6 2 4 111.34

.9295 I 0 1 1 1 1 1 1 .94

.9146 1 2 2 10 1 14.76

. 8951 2 1 1 1 1 I 8.76

.8928 J 2 3 9 119.26

.8921 1 4 4 4 + 119.42

• 8882 I 2 5 1 120.28

.8863 I 5 3 120.72

• 8833 3 4 6+ 121 .40

• 8741 3 2 1 0 123.58

.8659 1 7 2 2<- 125.64

.8636 1 2 5 3+ 126.24

• 8343 5 3 7 1 34 .82

.8332

[ 7 0 6+ 135. 20

.8323 7 2 4 1 35.50

• 8255 1 4 2 10 137.84

.8198 1 2 5 5 139.96

.8149 1 8 1 1 141 .90

.81 1 1 4 1 1 1 143.50

.8092 3 0 12+ 144.34

.8081

;

0 3 11 + 1 44. 80

.8061 3 4 8+ 145.72

.7999 6 4 0 143.72

.7958 8 1 3 150.94

.7889 7 1 7 155.06

.7874 7 3 3+ 156.10

.7854 2 3 11 + 157.50

.7839 7 2 6 158.62

Calculated Pattern (Integrated)

d(A) hkJ, 20(°) „ A = 1.540598A

4.230

4.104

3.568

3.322

2.613

2.609

2.555

2.429

2.313

2. 132

2.039

2.015

1.962

1.903

1.898

I .739

1.732

1.731

1.688

1.683

1.675

1.661

1.651

1.546

1^530

1.4871

1.4432

1.4260

1.4191

1.4012

1.3903

1.3878

1.3865

1.3793

1 .3680

1.3639

I .3609

1.3493

1 .2979

1.2802

1.2677

1.2143

1. 1989

1. 1985

1. 1949

1.1841

1.1775

1^1621

!• 1567

1^1241

5

5

1 0

10

100

30

80

20

45

35

20

15

15

1

1 15

5

1

10

5

10

5

1 5

1

1

15

1

1 15

10

1 0

5

5

15

5

1

11 10

1

1

1 10

5

5

1

0

1

12

2

0

1

10

2

3

13

0

2

0

3

0

3

1

14

2

4

3

13

4

0

4

0

12

13

3

14

2

1

5

2

5

4

3

5

3

2

0

3

10

10

1

0

10

2

1

0

2

1

12

0

12

0

0

2

0

1

12

3

1

1

10

2

13

3

0

2

2

2

3

0

10

12

1

0

2

3

4

0

12

10

1

4

3

4

0

3

2

2

15

0

6

3

4

4

6

4

0

5

12

15

3

7

4

6

7

13

6

4

6

0

3

8

18

3

4

7

4

6

5

0

8

20.98

21.64

24.93

26.82

34.30

34.34

34.95

36.98

38.90

42.35

44. 40

44.94

46.23

47.76

47.88

52.57

52.80

52.85

54.29

54.48

54.75

55.26

55.62

59.77

60.48

62.40

64.52

65.39

65.75

66.70

67.29

67.43

67.50

67.90

68.54

68.78

68.95

69.63

72.81

73.99

74.84

78.74

79.95

79.99

80.28

81.16

81.71

83.04

83.51

86.51

51
Cerium zinc, CeZn^ - (Continued)

Calculated Pattern (Integrated)

d(A) I hKZ 20(°) , X = 1.540598A

1.1237 4 3 1 86.56

1.1 201 I 2 8 86^ 90

1 • 1073 6 0 0 88^ 16

1. 0823 3 3 5 90,76

1 .0790 4 1 7 91^11

1.0752 2 2 8 91^52

1.0749 J 4 3 3 91 . 55

1 .0720 0 3 7 9 1 .87

1.0712 6 1 1 9 1 . 96

1 .0655 5 2 1 9 92. 60

1.0583 5 1 3 7 93.42

1 .0575 5 0 4 4 93. 51

1.0541 5 2 4 93. 91

1.0443 1 1 4 4 95.05

1 .0437 1 0 0 1 0 95. 1

3

1.0193 1 6 0 4 98. 17

1.0111 1 3 2 8 99. 26

1 .0061 5 3 4 2 99.93

1.0021 1 5 3 1 100.48

.9988 5 6 2 0 1 00.93

.9957 1 2 0 1 0 101 .36

.9700 5 5 1 7 105.15

.9670 5 5 3 3 105.61

.9543 1 3 4 4 107.65

.9514 1 0 2 1 0 108.13

.9492 1 4 4 0 108.48

• 9441 1 3 0 1 0 I 09. 35

.9 338 1 7 0 2 111.15

•9328 I 6 2 4 1 1 1 .34

.9295 1 0 1 I 1 1 1 1 .94

• 9146 1 2 2 10 1 14.75

• 8951 1 2 1 1 1 1 18.76

• 8928 1 2 3 9 1 1 9.26

• 8920 1 4 4 4 1 1 9. 43

• 8920 1 7 0 4 119. 45

.8882 5 2 5 1 120^28

.8863 5 1 5 3 120^71

.8837 I 4 0 1 0 1 2 1 • 30

.8833 5 3 4 6 121 ^40

• 8741 3 2 1 0 1 23* 58

• 8730 1 6 1 7 123.85

• 8659 1 7 2 2 125.63

• 8636 1 2 5 3 126.25

• 8583 1 1 4 8 1 27.66

• 8376 1 2 4 8 133.76

• 8343 5 5 3 7 1 34. 81

.8332 1 7 0 6 135. 19

•8322 1 7 2 4 135.51

• 8274 1 5 4 4 137. 16

• 8255 5 4 2 1 0 1 37.84

Calculated (Integrated)

d(A) I hk£ 20(°) „ X = 1.540598A

.8198 1 2 5 5 139.97

.81 49 5 8 1 1 141.90

• 8111 5 4 1 1

1

143.49

• 8081 1 0 3 11 1 44.79

.8061 1 3 4 8 145.70

• 8060 1 4 5 1 145.77

• 8022 1 1 3 11 147.56

.7999 5 6 4 0 148.73

• 7958 5 8 1 3 150.93

.7907 1 2 2 1 2 153.90

.7903 1 3 5 5 154. 17

.7890 1 7 1 7 155.03

.7874 1 4 5 3 1 56.06

.7874 1 7 3 3 156. 10

.7863 1 0 5 7 156.87

.7855 1 1 1 13 157.43

.7852 1 2 3 1

1

157.61

.7839 5 7 2 6 158.63

52
Cerium zinc, CeZn^

Structxire Calculated Pattern (Peak heights)

Hexagonal, P6/ininm (191), Z = 1, isostructural o hki 20 (°) with CaCus , from powder data [Lott and Chiotti „

,

d (A) I 1966]

.

X = 1.540598A

Atom positions [ibid.]

1(a) 1 cerium 4.69 2 1 0 0 18.92

2(c) 2 zinc 4.26 4 0 0 1 2 0.82

3 (g) 3 zinc 3.16 45 1 0 1 28.26

2.707 30 1 1 0 33.06

Lattice constants 2.345 35 2 0 0 38 . 36

A composition range exists from 70.00 to 71.97

wt.% of zinc, and the constants vary accord- 2. 286 100 1 1 1 39 .38

ingly. For 70 wt.% Zn: 2. 132 25 0 0 2 42.36

o 2.055 12 2 0 1 44.02

a = 5.4166 A 1.676 11 1 1 2 54.74

c = 4.2649 1 .637 9 2 1 1 56. 14

o (published values: a = 5.4153, c = 4.2647 A 1 . 578 16 2 0 2 58.44

[ibid.. Table 1]) 1.564 5 3 0 0 59.02

1 .468 18 3 0 1 63 . 30

Volume 1 .360 3 1 0 3 68 .98

108,4 a" 1.35 4 12 2 2 0 6 9.34

Density 1 .261 5 3 0 2 7 5.32

(calculated) 7.156 g/cm^ 1.259 10 1 1 3 75.46

1 .245 3 3 1 1 76.48

Thermal parameters 1.216 1 2 0 3 78 .64

Isotropic; overall B = 1.0 1 . 173 2 4 0 0 82. 12

Scattering factors 1 .143 11 2 2 2 84.72

0 0 r Ce , Zn [Cromer and Mann, 1968], corrected for 1.131 1 4 0 1 85.88

anomalous dispersion [Cromer and Liberman, 1 . 109 2 2 1 3 ST'. 98

1970]

.

1 .066 1 0 0 4 92. 52

1.052 4 3 0 3 94 . 16

Scale factors (integrated intensities)

Y = 0.786 X

10~^ 1 .043 2 3 2 1 95. 16

1 .02 8 3 4 0 2 97.12

Additional patterns 1.024 2 4 1 0 97.62

1. Green [1973] .995 7 4 1 I 101 .40

2. Lott and Chiotti [1966] .993 4 1 1 4 101 .76

References .97 1 2 2 0 4 105. 04

Cromer, D. T. and Liberman, D. (1970) . J. Chem. . 96 0 1 3 1 3 1 06 .76

Phys. 53 , 1891. .923 2 4 1 2 1 13. 18

Cromer, D. T. and Mann, J. B, (1968) . Acta Crys- .887 2 4 2 0 120.66

tallogr. A24, 321. .883 3 3 121 .42

Green, M. L. (1973). J. Less-Common Metals 32,

391. .88 1 3 3 0 4 121.94

Lott, B. G. and Chiotti, P. (1966). Acta Crys- .85 8 1 3 2 3 127.72

tallogr. 20^, 733. .839 1 1 0 5 133.24

.838 5 2 2 4 1 33.72

. 831 5 4 1 3 136 .04

.827 1 5 1 1 137. 48

.819 3 4 2 2 140.44

.814 2 1 1 5 1(^2.46

.789 2 4 0 4 155.06

53
Cerium zinc, CeZn^ - (continued)

Calculated Pattern (Integrated)

o d(A) I hkJl 20(°) „ X = 1. 540598A

4 .69 2 1 0 0 1 8.90

4. 26 4 0 0 1 20.81

3.16 40 1 0 1 28.26

2.70 8 30 1 1 0 33.05

2.345 35 2 0 0 38.35

2.286 100 I 1 1 39.38

2. 132 25 0 0 2 42. 35

2.055 12 2 0 1 44. 03

1 .675 12 1 1 2 54.74

1.637 10 2 1 1 56 . 13

1 . 57 8 17 2 0 2 58.45

1 .564 5 3 0 0 59. 03

1.468 20 3 0 1 63 .30

1 .361 3 1 0 3 68.97

1 .354 14 2 2 0 69 .34

1 .26 1 4 3 0 2 75.31

1 .259 11 1 1 3 75.46

1 . 24 4 4 3 1 1 76.49

1 .216 1 2 0 3 78.63

1. 173 3 4 0 0 82.12

1 . 143 14 2 2 2 84. 73

1.131 1 4 0 1 85 .88

1. 109 2 2 1 3 87. 98

1 .066 2 0 0 4 92. 52

1 .052 6 3 0 3 94.16

1 . 043 2 3 2 1 95. 16

1 .028 3 4 0 2 97.1 1 1. 024 2 4 1 0 97 .62

.995 10 4 1 1 101.41

.992 2 1 1 4 10 1 ,87

.97 I 3 2 0 4 1 05. 05

.960 2 3 1 3 106.75

.923 3 4 1 2 113.17

.916 1 5 0 1 114.43

.903 1 3 3 0 117.14

• 886 3 4 2 0 120. 67

.883 4 3 3 1 121 .42

.881 2 3 0 4 121 .96

.868 1 4 2 1 125.12

.858 2 3 2 3 127.72

• 839 1 1 0 5 133.24

.838 9 2 2 4 133. 71

.831 2 3 3 2 135 .81

.831 10 4 1 3 136 . 03

.82 7 2 5 1 1 137.48

.819 7 4 2 2 14 0.45

.814 5 1 1 5 142.45

.789 5 4 0 4 1 55 .06

.783 2 5 0 3 159.30

54
Cerium zinc, Ce^Zn

structure

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

rhomboh'edral modification of U2Zni7, from powder

data and qualitative single crystal analysis

[Lott and Chiotti, 1966].

Atom positions

The structures of several analogous compounds

have been refined and the atomic parameters are very similar [Johnson et al. , 1969] . The parameters for Ce2Zni 7 were not available, but the

ratios of the cexl edges c/a and of the atomic

radii r /r are close to the corresponding

ratios for Nl32Bei7 tor which there is refined

structure data [Zalkin et al. , 1959] . The atomic

positions for Nb2Bei7 were used here for Ce2Zni7.

6(c) 6 cerium 18(f) 18 zinc(F)

6(c) 6 zinc(C) 18(h) 18 zinc (H) 9(d) 9 zinc(D)

Lattice constants [Lott and Chiotti]

a = 9.0713(5) A

c = 13.2852(5)

(published values: a = 9.0708, c = 13.2844)

Volume o 946.8 A^

Density

(calculated) 7.322 g/cm^

Thermal parameters

Isotropic: Zn(C), B =.81; Zn(D), B = 1.32; Zn(F),

B = .74; Zn(H), B = 1.04 [Johnson et al. , 1969].

For Ce, B = .54, from their values for Pr [ibid.]

Scattering factors

Ce", Zn [Cromer and Mann, 1968], corrected for

dispersion [Cromer and Liberman, 1970]

.

Scale factor (integrated intensities)

Y = 0.344 X 10~^

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.

Johnson, Q. , Smith, G. S. and Wood, D. H. (1969).

Acta. Crystallogr. B25 , 464.

Lott, B. G. and Chiotti, P. (1966). Acta. Crystallogr. 2£, 733.

Zalkin, A., Sands, D.E. and Krikorian, O.H. (1959).

Acta. Crystallogr. 12^, 713.

Calculated Pattern (Peak heights)

o d(A) I hkJ, 20(°)

X = 1.5405

3 .767 5 0 2 1 23.60

3 .381 6 2 0 2 26.34

3 .169 25 1 1 3 28.14

3. 058 9 1 0 4 29. 18

2 .8970 2 2 1 1 30. 84

2.71 06 7 1 2 2 33.02

2 .CI 82 4 0 3 0 0 34 .22

2. 5364 20 0 2 4 35.36

2.51 85 4 0 1 5 35 . 62

2.2674 65 2 2 0 39.72

2 .2544 100 0 3 3-«- 39.96

2. 21 40 50 0 0 6+ 40 .72

2 .20 16 1 7 2 0 5 40.96

2 . 1 5 04 I 1 3 1 41 .98

2.01 80 3<=. 2 2 3 44.88

1 .9894 6 1 1 6 45.56

I .9804 6 1 2 5 45.78

1 .9427 2 4 0 1 46. 72

1 . 88 35 1 0 4 2 48 .28

1 .8448 2 1 0 7 49.36

1.8220 2 1 3 4 50.02

1 . 7860 3 3 2 1 51.10

1 .7392 2 2 3 2 52.58

1 .7090 2 0 2 7 53. 58

1 . 69 0 9 6 3 0 6+ 54 .20

1 .5989 1 1 4 1 3+ 57.60

1 . 5844 20 2 2 6+ 58.18

1 .5291 1 5 0 2 60.50

1.51 19 4 3 3 0 61 .26

1.4917 5 2 3 5 62.18

1 .4309 1 2 3 3 3 65.14

I .4204 3 0 5 4 65. 68

I . 4034 4 1 1 9 + 66 .58

1 .3800 2 1 5 2 67. 86

: .3555 4 2 4 4 + 69.26

1 .3521 3 5 0 5 69.46

1 .3093 1 4 6 0 0 72.08

I .3064 1 0 3 2 7 72.26

1 .29 87 4 5 1 4 72. 76

1 .2959 4 4 2 5 72.94

1.28 59 16 0 3 9+ 73.60

1 .2680 1 0 4 8 + "'4.82

1.25 85 1 0 2 1 0+ 75.48

1 . 2484 1 3 3 6 76.20

1 .2462 2 1 5 5 76.36

1.2371 2 2 2 9 77.02

1.2102 3 2 5 3+ 79.06

1 .1339 5 4 4 0 85.58

1.1324 3 5 1 7 85.72

1 .1269 9 0 6 6+ 86. 24

55
Cerium zinc, Ce^Zn^^ -(continued)

Calculated Pattern (Peak heights)

o d(A) I hkJi. 20(°) „ \ = 1.540598A

1.1186 5 4 1 9+ 87 . 04

1 .1071 3 0 0 12+ 88 .18

1.0984 1 4 4 3 89 .06

1 .0752 1 2 6 2+ 91 .52

1 .0632 1 3 5 4 92 .86

1 .0562 6 3 3 9 93 . 66

1.0351 2 6 2 4 96 .18

1 .0339 1 5 3 5 96 . 32

1.0197 2 3 0 1 2+ 98 .12

1 .01 30 3 7 1 3+ 99 . 00

1. 0093 4 4 4 6 99 .50

1 .0081 2 2 6 5 99 .66

.9949 3 2 2 1 2 101 .48

.9898 1 6 3 0+ 1 02 .20

.9660 5 6 3 3+ 105 -76

.95 74 2 2 5 9+ 107 . 14

.94 49 1 6 2 7 109 .22

.9416 1 0 8 4 109 .78

.9407 1 4 5 5 109 .94

.9220 1 2 7 4 113 .32

.8932 1 3 3 12 1 19 .18

. eees 3 3 2 13+ 120 . 14

.8863 2 8 1 4 120 .72

. 8821 1 3 4 1 1 + 121 .68

. 8689 1 1 8 5 124 . 88

. 8572 4 8 2 0 + 127 .96

.8505 3 7 1 9+ 129 .84

Calculated Pattern (Integrated)

d(A) 2e(°) „ 1.540598A

3.767

3.381

3. 169

3 .059

2.8978

2.7108

2.61 87

2.5362

2.5170

2.2678

2 .2541

2.2541

2.21 42

2 . 2 1 36

2.2008

2 . 1 501

2.0185

1.9898

1.9800

1 .9429

I .8834

1 .8448

1.821

8

1.7859

1 .7394

1 .71 43

1 .7089

1 .6908

1. 6908

1 .6348

1.5991

1 .5987

1 .5987

1.5843

1 .5841

1.5603

1 . 5290

1 .51 19

I .4915

1.431 1

1 .4308

1 .42 03

1 .40 37

1. 4031

1.3802

1.3555

1 .3555

1 .3554

1 .3524

1. 3093

7

9

4 0

1 5

3

1 1 7 0

4 0

4

100

85

85

60

30

18

1 60

1 0

10

4

3

3

3

6

5

13

6

5

1

7

8

7

25

12

12

7

9

1

25

5

7

2

3

1

16

2

25

0

2

1

12

13

0

0

2

3

0

O

2

2

12

1

14

0

1

13

2

4

0

3

0

3

2

4

t2

3

0

5

3

2

1

3

0

15

1

4

125

6

2

0

10

1

2

0

2

12

0

3

0

10

3

2

12

0

4

0

3

23

12

0

3

1

1

14

2

2

5

0

3

3

3

3

5

1

15

14

4

0

0

12

3

4

1

2

0

4

5

0

3

3

6

4

5

13

6

5

1

2

7

4

12

0

7

6

6

5

7

3

3

6

4

12

0

5

7

3

4

9

12

6

6

4

5

0

23.60

26.34

28. 14

29.17

30 .83

33. 02

34.21

35.36

35.64

39.71

39.97

39.97

40 .72

4 0.73

40.98

41 .99

44. 87

45 .55

45.79

46.72

48.28

49. 36

50. 03

51.10

52. 57

53 .40

53.59

54.21

54.21

54.41

57.59

57.61

57 .61

58. 1 8

58.19

59.17

60. 50

61 .26

62.19

65. 13

65.15

65.69

66. 57

66 .60

67.85

69.26

69.26

69.27

69.44

72.08

56
Cerium ,zinc, Ce^Zn^^ - (continued)

Calculated Pattern (Integrated)

o d (A) I hkH.

1 .3069 7 3 2 7 72.23

1 .2986 7 5 1 4 72.76

1 .29 60 4 4 2 5 72.93

1 .2659 1 4 3 0 9 73 .60

1 .2859 1 5 0 3 9 73 .60

I .2855 2 4 3 1 73 .63

1.2681 2 0 4 8 74.81

1.2585 2 0 2 1

0

75.48

1. 2486 2 3 3 6 76.19

1 .2462 3 1 5 5 76. 36

1 .2371 3 2 2 9 77.02

1. 21 03 2 0 5 7 79.06

I .2101 2 5 2 3 79.07

1.2101 3 2 5 3 79.07

1 . 1694 1 2 4 7 ftp ^ 1

1 .1339 1 1 4 4 0 85.58

1 . 1323 4 5 1 7 85.73

1 . 1270 9 6 0 6 86.23

1. 1270 9 0 6 6 86.23

1.1186 4 4 1 9 8 7.04

1.1166 4 1 4 9 87.04

1 .1 183 1 3 5 1 87. 07

1.1071 5 0 0 1 2 86.18

1 .1 066 1 5 3 2 88.23

1. 1066 1 0 7 2

1 .0985 2 4 4 3 89.05

1 . 0858 1 6 2 1 90 .38

1 .075 1 1 2 6 2 91 .53

1 .0632 3 3 5 4 92 .85

1 .0563 1 3 1 1 1 " -J • O**

1 .0562 1 1 3 3 9 9 3.66

1 . 0405 1 7 1 0 95.51

1 .0352 5 6 2 4 96. 17

1 .0338 2 5 3 96.33

1 .0197 1 0 3 1 2

1 .0197 2 3 0 12 98.12

1.0 1 34 1 1 0 13 98.95

1 .0130 3 7 1 3 99. 01

1 .01 30 3 1 7 3 99.01

1.0093 8 4 4 6 ^ • O V/

1 ••0080 3 2 6 5 99.67

1 . 0030 1 5 4 1 100.35

.9949 6 2 2 12 101.48

.9900 1 2 4 10 102.17

.9898 2 6 3 0 1 02.20

.9672 1 5 1 10 105.57

.9663 3 2 1 13 105.72

.9660 2 3 5 7 10 5.76

.96 59 4 6 3 3 105.78

.9659 4 3 6 3 1 05 .78

57

Calculated Pattern (Integrated)

o T-L nxx. on / O \

A - l.o40Sy8A

.9627 2 5 4 4 106.29

.9575 3 5 2 9 107.13

.9575 3 2 5 9 107.13

,9448 2 6 2 7 109.23

. 94 1

7

0 g 4 1 09.77

.9407 2 4 5 5 109.94

.9299 1 0 7 8 11 1 .87

.9252 1 1 3 13 112.72

.9220 2 2 7 4 1 13 .32

3 0 5 1 13.50

,9173 1 8 1 1 114.23

.91 08 1 1 8 2 I 1 5.50

.8932 2 3 3 12 119.17

.8890 4 3 2 1 3 120.11

. o o " o

a 5 ^

.8887 1 5 5 3 120.18

.8861 4 8 1 4 120.75

.8821 2 3 4 1 1 121 .67

.8819 1 7 3 1 121 .72

. 86 89 2 8 5 1 24 • 87

.8572 1 1 8 2 0 127.97

.8567 2 0 5 1 3 128.10

. 8565 1 2 7 7 128.15

.8564 1 9 0 3 128. 17

.8564 2 0 9 3 128.17

.8505 5 7 1 9 1 29. 84

.8505 4 1 7 9 129.84
Cesium cerium chloride, Cs^CeCl

2 5

Structure

Hexagonal, P3ml (164), Z=l [Kaatz and Marcovich,

1966]

.

Atom positions

1(a) 1 cerium

2 (d) 2 cesium

6(£) 5 chlorine

Lattice constants [ibid.]

a = 7,476(2) A

c = 6.039(2)

c/a = 0.8078

Volume ^ 292.3 a3

Density

(calculated) 3.52 g/cm^

[Kaatz and Marcovich, 1966]

.

Thermal parameters

Isotropic [Kaatz and Marcovich, 1966]

.

Scattering factors

Cl^ [Dawson, 1960]

Cs , Ce'* [Thomas and Umeda, 1957]

Scale factors (integrated intensities)

Y = 0.648 X 10 ^

References

Dawson, B. (1960). Acta Crystallogr. L3, 403.

Kaatz, T. and Marcovich, M. (1966) . Acta Crystallogr. 21_, 1011.

Thomas, L.H. and Umeda, K. (1957). J. Chem. Phys.

6, 293.

Calculated Pattern (Peak heights)

o a ) T nKx

X = 1.540598A

6.47 2 100 13.68

6.04 4 001 14.66

4.41 100 Oil 20.10

J • / H: xxu Tin Z6 . oU 3.24 2 200 27.54

3.18 6 111 28.06

3.02 6 002 29.56

2.852 6 201+ 31. 34

^ . / JO J z . / u 2.267 22 121 39.72

2.208 14 202+ 40.84

2.158 5 300 41.82

2.032 1 301+ 44.56

J. z D XU J ft / . ZD 1.901 6 212+ 47.80

1.869 10 220 48.68

1. 772 1 113 51.52

1. 721 8 311 53.18

± • / J. w X U Z J D J . Do 1.589 3 222 57.98

1.563 1 041+ 59.04

1.555 4 213 59.40

1.543 3 132+ 59.88

X OX . Jo 1.442 4 231+ 64.56

1.427 2 042+ 65.36

1.413 2 410 66.08

1.400 2 114 66.78

J. . OfiU z X J / U . Xo 1.333 2 322+ 70.62

1.266 1 501 74.94

1.237 1 304+ 77.02

1.195 1 32 3+ 80.26

J. • Xo / X UXD

1.174 2 224 81.98

1.142 1 151 84.84

1.134 1 422+ 85.58

1.083 1 125 90.68

1.079 1 600 91.10

1.032 1 144+ 96.62

1.002 1 315 100.46

0.9143 1 531+ 114.82

. 8779 1 064+ 122.66
Cesium cerium chloride, Cs^CeCl 2d -(continued)

Calculated Pattern (Integrated) Calculated Pattern (Integrated)

d(A) I hkS, 20 (° )

o d (A) I hkZ 26 {° ) X = 1.540598A X = 1.540598A

6.47 2 100 13.67 1.427 2 042 65. 36

6.04 4 001 14.66 1.427 2 402 65.36

4.42 14 101 20.09 1.413 3 410 66.08

4.42 100 Oil 20. 09 1. 400 2 114 66. 77 3.74 34 110 23. 78 1.370 1 223 68.44

3. 24 3 200 27.53 1.340 3 133 70.18

3.18 8 111 28.05 1.333 1 322 70.61

3.02 8 002 29.56 1.333 1 232 70.61

2.853 5 201 31. 33 1. 266 1 501 74.95

2.853 2 021 31.33 1.246 1 330 76.37

2.737 5 012 32. 70 1.237 1 304 77.02

2. 737 9 102 32.70 1. 195 2 323 80.26

2.268 3 211 39. 71 1.187 1 015 80.90

2. 268 26 121 39. 71 1.174 3 224 81. 97

2.208 10 202 40.83 1.142 1 151 84.85

2 . 208 9 022 40.83 1.134 1 422 85.58

2.158 7 300 41.82 1.134 1 242 85.58

2.032 1 301 44.55 1.083 1 125 90.67

1.922 7 103 47.25 1. 079 1 600 91.10

1.922 7 013 47.25 1.048 1 341 94.59

1 . 901 5 212 47.80 1.007 1 513 99.82

1.901 3 122 47.80 1.002 1 315 100.46

1.869 13 220 48.68 0.9744 1 611 104.47

1.785 1 221 51.12 .9409 1 433 109. 90

1.772 1 113 51.52 .9371 1 235 110.57

1-. 721 10 311 53.17 .9345 1 440 111.03

1.721 1 131 53.17 .9143 1 531 114.82

1.709 1 023 53.57 .8865 1 163 120.58

1.599 4 222 57.99 .8377 1 155 133.72

1.563 1 041 59.04 .8213 1 451 139.42

1.555 6 213 59.41 .8136 1 217 142.43

1.543 2 312 59.88 .7985 1 345 149.43

1.543 2 132 59.88 .7946 2 444 151.59

1.510 2 004 61.36 .7843 1 721 158.33

1.442 5 231 64.56

59
Chlorpromazine, C H C1N_S

X7 X9 2

Synonym

3-chloro-lO- ( 3 ' -dimethylamino-n-propyl) -phenothiazine

Stability

The material was unstable in light, air, and

x-rays [McDowell, 1969].

Structure

Orthorhombic , Pbca (61), Z = 8. The structure

was determined by McDowell [ibid.].

Atom positions

All the atoms were in general positions [ibid.].

Lattice constants [ibid.]

a = 23.50(4) A

b = 15.20(2)

c = 9.23(1)

CD cell: a = 15.20, b = 23.50, c = 9.23, space

group Pcab; a/b = 0.6468, c/b = 0.3928

Volume J, 3297. a3

Density

(measured) 1.289 g/cm^

(calculated) 1.285 g/cm^

Thermal parameters

Isotropic: overall B = 5.0

Scattering factors

C°, Cl°, N°, S° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 0.545 X

10~^

I/I (calculated) = 0.88

c References

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng. ) , p. 202.

McDowell, J. J. H. (1969). Acta Crystallogr. B25

2175.

Calculated Pattern (Peak heights)

d(A) I hkJl 20 (°)

A = 1.540598A

1 1 .75 1 00 2 0 0 7. 52

9.28 2 2 1 0 9. 52

7.60 1 3 0 2 0 11.64

7. 48 1 0 1 1 1 11.82

6. 5A 5 2 1 1 1 3. 52

6. 38 1 2 2 0 1 3 . 88

5.86 3f 0 2 1 15.10

5. 69 7 1 2 1 15. 56

5. A-' -7 4 1 0 16.18

5. 25 35 2 2 1 1 6. 88

4.69 4 3 2 1 1 8. 92

4. 61 41 0 0 2 19. 22

4. 36 1 9 1 3 1 20.34

4.30 cr 2 0 2 20. 66

4. 15 75 2 3 1 2 1 . 38

Calculated Pattern (Peak heights)

o d(A) I hkJl 20 (°) „ A = 1.540598A

5 1 1 p p r\f\

3 • V7 -a A 3

r\

\J C. p p "a ^

3« 89 2 2 \ 2 ^ . 0 0

3.84 9 4 3 0* 23. 16

3.^9 4 g 1 0* 23, 44

-5 • ' ** A 2 £. d. 0 9 ' 0

-3« O ' cD 5 C.

1i '* . & 0

4 \J PA C= p 3.52 1 6 3 2 2* 25. 26

3.47 8 1 4 1 25.62

J.JO i 1 1 I 1

-a0 £ 0 . 0 0

a 0 "7 1 1 i I 4 c. C5 7' 9 C.C. 5 5 3.20 3

11 5 7 ft 5 3.13 6 3 3 2 28.52

3. 09 2 7 1 1 28.86

^ no 0 . U2 c. 5 C. P 5 Q A 0 OQ A £1. WO d. 1

11

-a 5 Q ft 0 r~. ~3 A s

•art AA. 2. 845 1 2 4 2 31.42

2.81 3 2 3 1 3 31 .78

2. 748 J 8 1 1 T 5 ft 2. "'Ol 4 4

"71 J J .

1i Af

2 . 677 6 7

1 *

1 ^ 0 J . 2.61 4 3 \ 3 ,3 34. 28

2. 592 2 4 5 1 34.58

2 . 000 1 7 c.p p -7 c no w -J « W 0

<1 . 0^ 0 1 5

1I ^ • 4 1 J c0 PC 2.493 2 3 3 3 36. 00

2.47'7 2 6 0* 36. 24

2.400 1 4 -a 3 37,44

2.393 1 0 4 3 3-^.56

2.355 1 8 2 2 38. 18

2. 342 2 2 4 3 38.40

2.332 3 3

£. 1

ft c:ft

2. 295 5

•3 -a + 55

2.264 2

f\\3 A

2. 255 4 6

2.244 7 1 3* 40.16

2.234 5 2 40. 34

2.22'' 1 8

a p 4 0.48

2.214 2 4 3 40.72

2 . 209 —J0 7 A 40 .82

2. 177 2 9 2 2* 41 . 44

2.130 3 5 2* 42. 40

2.1 27 3 6 6 0* 42. 46

2. 1 05 2 8 1 3* 42.94

2. 084 1 3 5 3 43. 38

2. 067 4 4 2 4* 43. "'6 2. 040 1 6 4 3 44. 36

2.03-^ 1 4 0 44 . 44
Chlorpromazine, C^^H^gClN^S -(Continued)

Calculated Pattern (Integrated)

d(A) I hkil 20(°) 0 X = 1.540598A

1 1 .75 100 2 0 0

9. 30 2 2 1 0 9 » 5

1

7.60 1 3 0 2 0 1 1 • 0 J 7.48 9 1 1 1

i 1 Q 0 1 1 • 0 2 6. 55 5 2 1 1 1 3. 51

6. 38 1 2 u 13. 87

5.87 2 4 u y) 1 0 • (J 5. 87 36 0 c. 1 1 b • uy

5.6^ 6 1 c. 1 1 0 • 00

5.48 4 1 0 16.16

5. 25 38 2 c.

11

1 A Q Q

4.70 2 3

0 i

i 0 00 1 0 • 0 0

4. 65 1 4 £ 1 Q A 4. 62 45 0 c 4. 36 20 1 3 1 20.33

4. 34 2 1

1i c. 4.30 4 2 U ^

OftU • ADOA 4.15 81 2

:j 1 4. 1 5 2 4

0 1 dim jy

4.13 4 2 1 2 21 . 48

4.04 4 5

11 I 00 Aft 3.98 40 3 n 0c. 00 "3/1 3. 94 4 0 c. d d m ^d

3. 89 23 1 c. 00 Q A 3. 86 1 3 3 1 23.00

3. 85 2 3 1 0d. 0 T 1ft 2 J} • 1 0

3. 84 7 4 -a t\\J 0 ^ 1 A 2 3 • 1 0

3. 80 1 0 U 2 3 • 39

3. 79 3 6 1

r\U 2 3 • 44

3. 74 4 2 2 2 23. 77

3. 67 5 5 d. 1 i£4 . 24

3.63 6 4 f\\j d 24, 51

3. 54 5 4

7

>2

1 20 • 1 1 3.53 3 4 11 2

025.21 c 01

3. 52 1 4 3 2 2 25. 26

3.51 3 0 4 1 25 . 33

3.51 2 6 1 1 2 5, 37

3. 48 1 5 2 0 25 . 5"^ 3.48 7 I 1 25.61

3. 38 1 2 1 3 2 26. 38

3. 37 2 2 *f 1 20 . 4o

3.29 4 5 u d 2"^ ,06

3.27 1 1 4 d. 2 27,21

3.21 5 3 1 27 ,80

3.19 4 4 0 27,94

3.13 7 3 3 2 28,51

3.1 0 1 6 3 0 28, 79

3. 09 1 7 1 1 28. 88

3. 02 2 5 2 2 29, 54

2.991 2 1 1 3 29.35

Calculated Pattern (Integrated)

0 d(A) I 20(°) „ X = 1.540598A

2.950 1 4 3 2 30 , 27

2.937 2 8 0 0 30 , 40

2.934 1 0 4 2 30 . 45

2.930 1 6 1 2 30. 48

2. 846 1 2 4 2 31.41

2.81 4 2 3 1 3 31.77

2.753 2 8 1 1 32. 50

2.74 7 1 3 4 2 3 2. 57

2. 709 3 3 5 1 33. 04

2.700 3 4 5 0 33. 15

2.683 3 4 1 3 33. 37

2. 678 4 7 3 1 33.43

2.673 1 7 1 2 33, 50

2.625 1 4 4 2 34, 14

2. 61 3 3 1 3 3 34. 28

2. 50 1 2 4 5 1 34. 59

2. 557 1 7 2 2 35. 07

2.538 1 5 1 3 35. 34

2.524 1 1 5 2 35. 54

2. 493 3 3 3 3 36. 00

2.476 1 2 6 0 36. 25

2. 400 1 4 3 3 37 . 44

2.391 1 0 4 3 37 . 59

2.356 1 8 2 2 38. l"' 2.343 2 2 4 3 38. 39

2. 332 3 3 6 1 33. 57

2. 295 1 5 3 3 39 . 22

2.264 1 2 0 4 39. 78

2.256 1 4 6 1 39. 93

2.243 1 7 1 3 40. 16

2.234 1 5 5 2 40. 35

2. 226 1 8 3 2 40 . 49

2.21 5 2 4 4 3 40.71

2.209 1 4 2 40.82

2.177 2 9 2 2 41 . 44

2,137 1 3 6 2 42 . 27

2.130 2 6 5 2 42,40

2. 127 1 6 6 0 42, 46

2.104 2 8 1 3 42.95

2. 084 1 3 5 3 43,3"^

2.073 2 6 6 1 43,63

2.070 1 7 3 3 4 3, 69

2. 067 3 4 2 4 43, "'6 2, 062 2 1 1 I 1 43.87

2, 041 1 6 4 3 44. 35

2. 037 1 4 7 0 44 , 44

61
Chromium cobalt sili cide, COgCr^gSig

structure

Tetragonal, P42/nmin (136) , Z = 1, a-phase, isostructural with a-(Cr, Fe) , from powder data,

[Stiiwe, 1959]. Much work has been done on the

o-phase structure which has multiple atoms in 5 sites, called A through E [Bergman and Shoemaker,

1954] . The ordering arrangement of the atoms is

dependent on a complex combination of electronic

and size factors [Spooner, 1968].

Atom positions

The positions used were those for a-(Cr, Fe)

[Spooner and Wilson, 1964], and for a-(X, Y, Si)

[Aronsson and Lundstrom, 1957] . Site occupancy

shared by multiple atoms was assumed to be random

and in the following proportions

:

Site A 2(a) 2 .0 cobalt

Site B 4(f) 4 .0 chromium

Site C 8(i) 5. 5 chromium and 2 . 5 cobalt

Site D 8(i) 6 .0 silicon and 2 cobalt

Site E 8(j) 5. 5 chromixim and 2.5 cobalt

Lattice constants [Stiiwe, 1959]

a = 8.736 A

c = 4.561

Volume „ 348.12 A^

Density

(calculated) 7.054 g/cm^

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co°, Cr", Si° [Cromer and Mann, 1968].

Scale factor (integrated intensitites)

Y = 0.146 X 10 ^

References

Aronsson, B. and Lundstrom, T. (1957) . Acta Chem.

Scand. 11_, 365.

Bergman, G. and Shoemaker, D. P. (1954). Acta Crystallogr. 1_, 857.

Cromer, D. T. and Mann, J. B. (1968) . Acta Crystallogr. A24 , 321.

Spooner, F. J. (1968). Acta Crystallogr. A24 , 605.

Spooner, F.J. and Wilson, C.G. (1964). Acta Crystallogr. 12, 1533.

Stiiwe, H. P. (1959). Trans. AIME 215, 408.

Calculated Pattern (Peak heights)

d(A) I hkX. 20{°) „ A = 1.540598A

3.904 4 2 1 0 22.76

3 .089 3 2 2 0 28 . 88

2 . 967 7 2 1 1 30.10

2.455 1 3 0 1 36. 58

2 .423 2 3 2 0 37.08

2,362 14 3 1 1 38. 06

2 • 281 19 0 0 2 39 . 48

2 . 139 5 1 1 2 42.22

2.119 90 4 1 0 42.64

2 .059 5U 3 3 0 43.94

2. 021 50 2 0 2 44 .80

65 2 1 2 46. 04

1 .922 10 0 4 1 1 47 , 26

1 . S7 7 35 3 3 1 48. 46

1.834 7 2 2 2 49. 66

1. 758 15 3 1 2 5 1 .96

1.713 1 5 1 0 53. 44

1 • 66 0 2 3 2 2 55 . 28

1.632 3 4 3 1 56.34

1 . 60 4 1 5 1 1 57 . 40

1.529 1 5 2 1 60 .52

1 • 38 7 4 4 3 2 67.48

1.370 2 5 1 2+ 68 •44

1 "a "a ^ 1 . c 3 £ 1 3 1 3 7 0. 66

1 "a o o 8 5 2 2+ 71,28

1. 2523 15 5 3 2 75,92

1 .2352 19 4 1 3+ 77, 16

1 . 22 72 5 6 0 2 77 .76

1 . 2232 7 3 3 3 7 8, 06

1.21 54 5 6 1 2 7 8. 66

1 .2036 2 7 0 1 79.58

1 .2001 1 1 7 2 0 79. 86

1« 1924 5 5 5 1 80. 48

1.1815 4 6 2 2 8 1 .38

1 . 1708 3 5 4 2+ 82. 28

1 .1604 6 7 2 1 83. 18

1 . 1470 1 4 3 3 84. 38

1 . 1402 6 0 0 4 85.00

1. 0619 1 7 2 2 93,00

1 .0595 6 8 2 0 93.28

1.0320 4 8 2 1 96.56

1 .0295 4 6 6 0 96.88

1 .0041 10 4 1 4 + 100. 20

.9976 5 3 3 4 101. 10

.9850 4 8 0 2 1 02.90

.9787 7 7 4 2 103, 82

.9609 1 8 2 2 1 06 .58

.95 87 2 5 5 3 1 06.92

.9420 3 7 2 3 109.72

.9277 1 9 2 1+ 112.26

62
Chromium cobalt sil icide, COgCr^gSig .(continued)

Calculated (Peak heights)

d(A) I hkJl 20(°) „

\ = 1. 540598A

. 6886 1 9 1 2 120 .20

.8750 3 7 6 2+ 123 .36

.8692 3 8 2 3+ 1 24 .80

.8581 1 8 5 2+ 127 .72

.8539 2 9 3 2+ 128 . 86

. 8525 2 6 6 3 129 .26

.8379 7 1 5+ 133 .66

.8340 2 3 3 5 134 .92

.8267 9 7 2 4+ 137 .44

.8231 1 10 3 1 138 .74

Calculated Pattern (Integrated)

d(A) hk£ 20(°) ^ 1. 540598A

3 .907

3.089

2.967

2.455

2.423

2.363

2.280

2.139

2.119

2.059

S.022

1 .97 0

1.92 2 1.877

1 .835

1. 759

1.713

1 .661

1.632

1 .604

1. 529

1 .387

1. 37 0

1.364

1.332

1.322

1.322

1.2522

1. 2355

1.2353

1.2273

1.2231

1-2153

1. 20 38

1 .2001

3

2

6

12

13

1 8

3

85

45

45

65

100

35

7

15

12

3

1

14

2

1

1

2

7

1 7

5

17

5

7

6

1 12

2

2

2

3

3

3

0

14

3

2

2

4

3

2

3

5

3

4

5

5

4

5

5

3

6

5

5

5

4

6

3

6

7

7

12

10

2

10

1

13

0

1

13

2

1

12

3

1

2

3

14

1

2

2

3

5

1

0

3

10

2

O

0

1

10

12

2

0

0

2

2

1

12

2

0

2

1

1

12

2

0

3

122

0

3

2

3

2

10

22.74

28 .88

30.09

36. 58

37. 07

38.05

39.48

42.21

4 2.63

43.93

44. 80

46. 05

47 .26

48.46

49 .65

51 .95

53.43

5 5. 27

56.34

57. 40

60.52

67. 47

68 .43

68.74

70.66

71 .27

7 1 . 28

75.93

77 . 14

77.16

77 .76

78.07

78.67

79.57

79.87

Calculated P^ "f" y T~i (Integrated)

o d (A) I hk)l 2G(°) „ X = 1.540598A

1. 1925 5 5 5 1 80.47

1.1815 4 6 2 2 81.38

1 .1709 1 6 4 1 82 . 27

1 . 1709 2 5 4 2 82.28

1 . 1606 7 7 2 I 83. 17

1. 1469 1 4 3 3 84 .38

1. 1402 7 0 0 4 84.99

1 .0699 1 6 4 2 92.10

1. 0620 1 7 2 2 92.99

1 .0595 7 8 2 0 93. 28

1. 0320 4 8 2 1 96 .56

1.0296 3 O 6 0 96. 86

1 .0043 3 6 6 1 100 . 17

1. 0041 10 4 1 4 100.20

.9975 6 3 3 4 101.10

.9850 4 8 0 2 1 02.90

.9788 8 7 4 2 103.82

.9608 1 8 2 2 1 06 .59

. 9588 3 5 5 3 106 .91

.9420 4 7 2 3 109.72

.8885 1 9 1 2 120.21

.8751 2 9 2 2 123. 35

.8751 2 7 6 2 123.35

.8692 3 8 2 3 124. 80

.8580 1 8 5 2 127.73

.8539 3 9 3 2 1 28 . 87

.8525 3 6 6 3 129.26

. 8379 5 5 5 4 133 .64

.8379 8 4 1 5 133. 67

. 8340 3 3 3 5 134.91

.8267 5 9 4 2 137.42

. 8266 13 7 2 4 137.46

.8231 2 10 3 1 138.74

.8218 1 8 4 3 139 .22

63
Cobalt copper tin, CoCu^Sn

structure

Cubic, Fm3m (225), Z = 4, a Heusler alloy isostructural with CU2AlMn, from powder data [Dwight

1967]

.

Atom positions [ibid.]

4(b) 4 cobalt

8(c) 8 copper

4(a) 4 tin

Lattice constant [ibid.

]

a = 5.982 A

Volume J, 214.1 A^

Density

(calculated) 9.454 g/cm^

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co°, Cu°, Sn° [Cromer and Mann, 1968].

Calculated Pattern (Peak heights)

o d(A) I 2Q{°) „ = 1.540598A

3.453 10 1 1 1 25 .78

2.990 3 2 0 0 29.86

2.115 100 2 2 0 42.72

1.804 4 3 1 1 50.56

1 .496 13 4 0 0 62 . 00

1 .372 1 3 3 I 68. 30

1 . 22 1 20 4 2 2 78.22

1.151 I 5 1 1 + 84.00

1.057 6 4 4 0 93.52

1.011 1 5 3 1 99.24

.9458 8 6 2 0 109.06

.86 35 2 4 4 4 126.28

.7994 13 6 4 2 149 .00

.7788 1 7 3 1 + 163.06

Scale factor (integrated intensities)

Y = 1.42 X 10~3

References

Cromer, D. T. and Mann, J. B. (1968). Acta Crystallogr. A24 , 321.

Dwight, A.E. (1967). Intermetallic Compounds (Wiley

and Sons Inc., New York), Westbrook, J. H. (ed.) p. 174.

Calculated Pattern (Integrated)

d(A) I hkJl 20 (°) „ A = 1.540598A

3.454 9 1 1 1 25.77

2.99 1 2 2 0 0 29.85

2.115 100 2 2 0 42.72

1 .804 4 3 1 1 50 .56

1 .495 14 4 0 0 62.01

1.372 1 3 3 1 68.29

1.338 1 2 0 70.32

1 .22 I 25 4 2 2 78. 22

1.151 1 5 1 1 84 .00

1 .057 7 4 4 0 93.51

1 .01 1 1 5 3 1 99.25

.9458 11 6 2 0 109.06

. 8634 4 4 4 4 126. 29

.7994 30 6 4 2 149.00

.7788 1 5 5 3 163.06

.7788 3 7 3 1 1 63. 06

64
Cobalt gallium hafnium, Co^GaHf

structure

Cubic, Fm3in (225), Z = 4, a Heusler alloy isostructural with Cu2AlMn, from powder data (x-ray

and neutron) [Ziebeck and Webster, 1974].

Atom positions [ibid.

]

8(c) 8 cobalt

4(a) 4 gallium

4 (b) 4 hafnium

Lattice constant [ibid.

]

a = 6.032 A

Volume o 219.5 A^

Density

(measured) 11.10 g/cm^ [ibid.]

(calculated) 11.08 g/cm^

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co°, Ga°, Hf° [Cromer and Mann, 1968] corrected

for anomalous dispersion [Cromer and Liberman,

1970]

.

Scale factor (integrated intensities)

Y = 1.287 X 10~^

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.

Ziebeck, K. R. A. and Webster, P. J. (1974). J. Phys. Chem. Solids 35, 1.

Calculated Pattern (Peak heights)

0 d(A) I hkJl 20(°)

X = 1.540598A

3.482 20

•

1 1 1 25.56

3 .016 18 od. 0 0 29.60

2.132 100 2 2 0 42.36

1.819 9 3 1 1 50. 12

1.741 4 2 2 2 52.52

1. 50 8 13 4 0 0 6 1 .44

1.384 3

-a3 3 1 67.64

1.349 5 4 2 0 69.66

1.231 20 4 2 2 77.46

1 .161 2 5 1 1 + 83.14

1.066 6 4 4 0 92.50

1 .020 2 C 3 1 98.14

1.005 2 4 4 2+ 100 .04

.9537 8 6 2 0 107.74

.9198 1 5 3 3 1 13.74

.9093 1 6 2 2 1 15. 80

.8706 2 *A 4 4 124. 44

.8446 1 5 5 1 + 131 .56

.8365 1 6 4 0 134.10

.8061 12 6 4 2 14 5. 74

.7853 2 7 3 1 + 1 57 .56

Calculated Pattern (Integrated)

d(A) hkS, 20 (°) „ A = 1.540598A

3.483 19 1 1 1 25. 56

3.016 17 2 0 0 29.60

2.133 100 2 2 0 42.35

1.819 9 3 1 1 50.12

1 .741 5 2 2 2 52. 51

1. 508 14 4 0 0 6 1 .44

1 .384 • 3 3 3 1 67.65

1 .349 6 4 2 0 69.65

1 .23 1 25 4 2 2 77.45

1.161 2 5 1 1 83.14

1 . 066 7 4 4 0 92.50

1 .020 2 5 3 1 98. 14

1 . 005 2 4 4 2 100.03

.9537 11 6 2 0 107.74

.9199 1 5 3 3 1 1 3.73

.9094 2 6 2 2 1 15.79

,8706 3 4 4 4 124.44

.8446 1 7 1 1 131 .56

.8446 1 5 5 1 131 .56

.8365 2 6 4 0 134.11

.8061 30 6 4 2 145.74

.7853 2 5 5 3 1 57. 57

.7853 5 7 3 1 15T.57

65
Cobalt gallium niobium, Co^GaNb

structure

Cubic, Fm3m (225), Z = 4, a Heusler alloy isostructural with CU2AlMn, from powder data [Markiv

et al. , 1965]

.

Atom positions [ibid.]

8(c) 8 cobalt

4(a) 4 gallium

4(b) 4 niobium

Lattice constant [ibid.]

a = 5.954 A

Volume o 211.1 A^

Density

(calculated) 8.826 g/cra^

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co°, Ga°, Nb° [Cromer and Mann, 1968]

Scale factors (integrated intensities)

Y = 1.18 X 10 2

References

Cromer, D. T. and Mann, J. B. (1968). Acta Crystallogr. A24 , 321.

Markiv, V.Ya. , Voroshilov, Yu.V. , Kripyakevich, P . I

.

and Cherkashin, E.E. (1965). Sov. Phys . -Crystallogr. 9, 619.

Calculated Pattern (Peak heights)

o d (A) I hkJl 20 (°

)

A = 1.540598A

3 ,437 2 1 1 1 25 .90

2 • 976 2

r\vj 0 30 .00

2,105 1 nn 2 2 u 4 2. 94

1 .719 1 2 2 2 53. 26

1 . 488 13 4 0 0 62.34

1 .331 1 4 2 0 70. 70

1 .21 54 20 4 2 2 78 .66

1. 0526 6 4 4 0 94 . 08' .9414 9 6 2 0 109.82

.6594 2 4 4 4 127. 36

. 7956 14 6 4 2 15 1.00

Calculated Pattern (Integrated)

d(A) I hkil 20 (°) „ X = 1.540598A

3.438 2 1 1 1 25.90

2.977 3 2 0 0 29.99

2.105 100 2 2 0 42 .93

1.719 1 2 2 2 53.25

1 .48 8 14 4 0 0 62.33

1.331 1 4 2 0 70.70

1 .2154 25 4 2 2 78.66

1.0525 7 4 4 0 94 .08

.9414 12 6 2 0 109 .82

.8594 4 4 4 4 127.36

.79 56 35 6 4 2 151.00

66
Cobalt germanium, Co^Ge^

structure Calculated Pattern (Peak heights)

Hexagonal, P63/minc (194), Z = 1, isostructural o with Ni2ln and Ni3Sn2, from powder data [Lecocq d(A) I hkil 20(°) „ and Michel, 1964]

.

X = 1.540598A

Atom positions

The structure prototype, 2(Ni2ln), has 2 Ni atoms 3.432 2 1 0 0 25.94

in positions 2(a) and also in 2(d); the indium 2 .827 35 1 0 1 3 1 .62

are in 2(c). Studies on two isostructural com- £.495 5 0 0 2 35.96

pounds, Ni3ln2 and Co3Sn2, indicated that in their 2.019 100 1 0 2 44. 86

structures the site 2(d) is only partially occu- 1.982 100 1 1 0 45.74

pied [Kanematsu, 1962; Rajeswari and Manohar,

1970]

.

1. 623 5 2 0 1 56.66

1 .552 6 1 1 2 59. 50

The positions used here for Co3Ge2 were: 1 .497 4 1 0 3 61 .92

2(a) 2 cobalt 1.414 25 2 0 2 66. 00

2(d) 1 cobalt 1 .256 4 2 1 1 75.68

2(c) 2 germanium

1.24 8 5 0 0 4 76.22

Lattice constants [Lecocq and Michel, 1964] I .195 1 2 0 3 80. 30

A composition range exists from 36 to 44 atomic 1.151 19 2 1 2 84 .00

percent Ge and the constants vary accordingly. 1 . 144 10 3 0 0 84. 62

For 40 ato^iic percent Ge: 1 .056 15 1 1 4 9 3. 68

a = 3.964 A

c = 4.992 1 .040 1 3 0 2 95.56

1 .023 2 2 1 3 97.68

Volume - ."991 6 2 2 0 1 02. 02

67.93 A^ . 935 1 3 1 1 110.90

.92 1 1 2 2 2 1 13.50

Density

(calculated) 7.870 g/cm^ .890 8 3 1 2 1 19 .98

.843 8 3 0 4 131.92

Thermal parameters .826 1 3 1 3 137.54

Isotropic: overall B = 1.0 .812 3 4 0 2 14 3. 28

.609 4 1 0 6 144.60

Scattering factors

Co°, Ge° [Cromer and Mann, 1968] .7913 1 2 1 5 153.56

.7779 1 3 2 1 163.92

Scale factor (integrated intensities)

Y = 0.418 X 10 2

References

Cromer, D. T. and Mann, J. B. (1968) Acta Crystallogr. A24 , 321.

Kanematsu, K. (1962). J. Phys. Soc. Jap. 17_, 85.

Lecocq, P. and Michel, A. (1964). Bull. Soc. Chim.

Fr. 1964 , 1911.

Rajeswari, H. and Manohar, H. (1970) . Indian J. Pure Appl. Phys. 8, 363.

67
Cobalt germanium, Co^Ge^ -(continued)

Calculated Pattern (Integrated)

o d(A) I nKJc

3 .433 2 1 0 0 25.93

2.829 30 1 0 1 31.61

2.496 5 0 0 2 35.95

2.019 100 1 0 2 44.86

1. 982 100 1 1 0 45. 7A

1 .623 5 2 0 1 56.66

1.552 6 1 1 2 59 .51

l.*97 4 1 0 3 61 .92

1.414 25 2 0 2 66. 00

1 .256 4 2 1 1 75.67

1 .248 5 0 0 4 76. 23

1 .195 2 2 0 3 80.29

1.151 20 2 1 2 83.99

1 .144 IZ 3 0 0 84.62

1 . 056 1 8 1 1 4 93 ,67

1 .040 1 3 0 2 95.55

1.023 2 2 1 3 97.67

.99 1 7 2 2 0 102. 03

.959 1 1 0 5 106.93

.935 2 3 1 1 1 1 0.90

.921 1 2 2 2 1 13.51

. 890 12 3 1 2 1 19.97

.863 1 2 0 5 126.39

.846 1 4 0 1 131.21

.84 3 14 3 0 4 131.93

.826 2 3 1 3 137.53

.812 8 4 0 2 143. 29

. 809 8 1 0 6 144.59

.7913 3 2 1 5 153.56

.7779 5 3 2 1 163.92

68
Cobalt germanium hafnium, Co 6e Hf

structure Calculated Pattern (Peak heights)

Cubic, Fm3m (225), Z = 4, isostructural with 0 CuigMge^i?' from powder data [Gladyshevs ' kii d(A) I hkJl 20(°) „ et al. , 1962]

.

A = 1.540598A

Atom positions

The positions are those determined by Bergman 6.672 30 1 1 1 13.26

and Waugh [1956] for CuigMgeSiy. 5.779 6 2 0 0 1 5.32

32(f) 32 cobalt(l) 3.488 1 3 1 1 25.52

32(f) 32 cobalt(2) 3.339 5 2 2 2 26. 68

24(e) 24 hafnium 2.892 9 4 0 0 30.90

4(b) 4 germanium (1)

24(d) 24 germanium (2) 2.653 40 3 3 1 33. 76

2.586 2 4 2 0 34.66

Lattice constant 2.361 40 4 2 2 38.08

a = 11.567 A 2.226 100 3 3 3+ 40.50

(published value, a = 11.566 [Gladyshevs 'kii 2.045 55 4 4 0 44 .26

et al., 1962])

1 .955 8 5 3 1 46.40

Volume o 1 .928 30 6 0 0 + 47.10

1547.6 1.743 7 6 2 2 52.44

1 .620 8 5 5 1 56.80

Density 1 .604 3 6 4 0 57.40

(calculated) 10.824 g/cm^

1.506 4 7 3 1 + 61 . 54

Thermal parameters 1.446 5 8 0 0 64. 38

Isotropic: cobalt, B = 1.0; germanium, B = 1.0; 1 .41 3 8 7 3 3 66. 06

hafnium, B = 0.8 1 .403 1 6 4 4+ 66.62

1.36 3 25 8 2 2+ 68. 82

Scattering factors

Co°, Ge°, Hf° [International Tables, 1962] 1.336 11 7 5 1 + •^0.44

1.327 5 6 6 2 "^0.98

Scale factor (integrated intensities) 1 .270 4 7 5 3+ 74. 70

Y = 0.370 X

10~3 1. 26 2 11 8 4 2 75.24

1.181 1 8 4 4 8 1.46

References

Bergman, G. and Waugh, J. L. T. (1956) . Acta 1.163 IB 9 3 3 83.00

Crystallogr. 9, 214. 1 . 157 2 10 0 0 83 .50

Gladyshevs 'kii, E. I., Markiv, V. Ya. , and Kuz'ma, 1. 134 1 8 6 2+ 85. 56

Yu.B.(1962). Dopov. Akad. Nauk. Ukr. RSR, No. 4, 1.118 2 7 7 3+ 8^.08

p. 481. 1.113 7 6 6 6 87.58

International Tables for X-ray Crystallography,

III (1962). (The Kynoch Press, Birmingham, Kng.) 1.079 1 9 5 3 91.14

pp. 204, 212. 1 .074 1 10 4 0 91 .66

1 .043 3 1 1 1 1 + 95. 22

1 .022 1 8 8 0 97.78

1.011 2 9 7 1 99.32

1.007 5 8 8 2 99. 84

.992 1 1 0 6 0 101.90

.981 1 9 7 3 103.46

.978 5 10 6 2 1 03.98

.964 4 8 8 4+ 106.1

0

.954 4 1 1 5 1 1 07. 68

.938 2 1 0 6 4+ 1 I 0. 38

.914 5 12 4 0 1 14 .78

.903 1 8 8 6+ 1 1 7. 04

.8924 2 10 8 2 1 19.34

. 88 45 11 1 1 5 5+ 12 1.12

.8823 8 10 6 6 121 .64

. 8645 6 1 3 3 1 + 126.00

.8622 7 1 2 6 0+ 1 26. 60

.8458 2 13 3 3 131.20

69
Cobalt germanium hafnium, Co^^Ge^Hf^ - (Continued)

15 7 5

Calculated Pattern (Integrated)

d(A) I hkZ 20 (°) „ A = 1.540598A

6 .678 40 1 1 1 13.25

5.783 8 2 0 0 15.31

J. r> Q ? 1 - 71 3.488 2 3 \ 2 5.52

ao 2 2 2 2 6.68

2.892 15 4 0 0 30.90

2.654 65 3 3 1 33 .75

2.586 2 34.65

2.361 7 n 2 2 38 . 08

2.226 oU 5 4 0.49

2.226 95 3 3 3 40 . 49

2.045 100 4 4 0 44.26

1 . 955 5 3 1i 4 6.40

1 . 92 8 An 0 0 4 7.10

1.928 1 7 4 4 2 47.10

1.744 14 6 2 2 52.43

1 .620 15 5 5 1 56.79

1.604 Au 4 0 5-7 ,40

1 . 506 7 3 1 6 1. 53

1 . 50 6 2 5 5 3 61. 53

1 . 446 9 8 0 0 64.38

1.413 16 7 3 3 66. 06

1 . 40 3 \ 6 4 4 6 6. 62

1 . 36 3 20 6 0 58.81

1 . 36 3 25 8 2 2 6 8.81

1.336 13 7 5 1 70 . 44

1 .336 9 5 5 5 70 . 44

1 .327 9 6 6 2 TO .98

1 . 27 0 2 9 1 1 74.70

1 . 270 7 7 5 3 74 .70

1 . 262 20 8 4 2 75. 23

1.233 1 6 6 4 77.32

1.181 3 g 4 4 81. 46

1.16 3 35 9 3 3 8 3.00

1.16 3 2 7 5 5 8 3.00

1 . 157 2 10 0 0 83.51

1.134 1 8 6 2 85 .55

1.134 1 0 2 Q 6 5.55

1.118 7 7 3 3 T , 0 8

1 - 1 1 ft L . 1 O I I 0 ' . v 0

1 . 1 1 O 13 D o o

1 .079 2 9 5 3 91.15

1.074 2 10 4 0 91 .66

1 .056 1 10 4 2 93. 69

1 . 043 6 1 1 1 1 95.22

1 .043 1 7 7 5 95.22

1.022 2 8 8 0 97.78

1.011 4 9 7 1 99.32

1 . 007 11 8 8 2 99. 83

.992 3 10 6 0 1 01 .90

Calculated Pattern (Integrated)

0 dCA) I hkJi, 20(°) 0 X = 1.540598A

.98 1 5 9 7 3 10 3. 47

.97 8 1 1 1 0 6 2 1 03 .99

.964 5 8 8 4 106.10

.964 4 1 2 0 0 106.10

. 954 8 1 1 5 1 1 0 7. 69

.938 1 12 2 2 110.38

. 938 3 1 0 6 4 110.38

.929 1 1 1 5 3 112.01

.914 1 1 12 4 0 1 14 .78

.906 1 9 9 1 1 1 6. 47

.90 3 1 8 8 6 117.04

.8924 5 1 0 8 2 119.35

.6846 1 1 1 1 5 5 121.11

.8846 5 1 1 7 1 12 1.11

.8846 1 1 9 9 3 121.11

.8820 1 0 1 0 6 6 1 21 . 71

.8646 1 0 13 3 1 1 2 5. 99

.8646 2 1 1 7 3 125. 99

.8646 3 9 7 7 1 25.99

. 86 22 1 2 1 2 6 0 1 2 6.62

.8622 3 10 8 4 1 2 6. 62

. 84 59 5 13 3 3 131 .20

70
Cobalt germanium niobium, Co.^Ge^Nb^

15 7 5

Structure Calculated Pattern (Peak heights)

Cubic, Fm3m (225), Z = 4, isostructural with

CuigMggSiy, from powder data [Spiegel et al.

,

d(A) I hkJl 20(°) „ 1963]. Kuz'ma et al. [1964] determined posi- X = 1.540598A

tions for CoigNbgSiy, a similar isostructural

compound.

5.734 4 2 0 0 1 5.44

Atom positions 3.458 2 3 1 1 25. 74

From considerations of atomic size, the posi- 2 .868 3 4 0 0 31.16

tions of CojgNbgSiy were preferred. 2.633 19 3 3 1 34. 02

32(f) 32 cobalt (1) 2. 566 3 4 2 0 34.94

32(f) 32 cobalt (2)

4(b) 4 germanium (1) 2.342 30 4 2 2 38.40

24(d) 24 germanium (2) 2. 209 80 3 3 3+ 40 . 82

24(e) 24 niobium 2. 029 100 4 4 0 44.62

1 .940 17 5 3 1 46. 80

Lattice constant 1.913 20 6 0 0 + 4-'. 50

a = 11.477 A

(published value, 11.478 A [Spiegel et al.

,

1.815 2 6 2 0 50 . 24

1 yb J J ; 1 .750 3 3 3 52.22

1 .730 14 6 2 2 52. 38

Volume o1 .607 4 5 5 1 + 57.28

1511.8 A^ 1. 494 5 7 3 14- 62. 06

Density 1 .434 6 8 0 0 64. 96

1 .402 5 3 3 66.64

1. 352 15 8 2 2+ 69 .44

Thermal parameters 1.325 7 5 5 5+ 71 .08

Isotropic: overall B = 1.0 1.317 3 6 6 2 71 .62

Scattering factors 1 . 28 3 1 8 4 0 73.78

Lo , (je , nd [international labies, lyfo^j 1 .260 7 5 3 + 75.40

1 . 252 7 8 4 2 75.92

Scale factor (integrated intensities) 1.203 1 9 3 1 79.62

Y = 0.425 X 10~3 1. I'^l 7 8 4 4 82.24

References 1.153 14 9 3 3 83. 80

International Tables for X-ray Crystallography, 1 . 148 2 8 6 0 + 84 .30

III (1962). (The Kynoch Press, Birmingham, 1.125 1 1 0 2 0 + 86.38

Eng.), pp. 204, 211. 1.109 3 7 7 3+ 87. 94

Kuz'ma, Yu. B. , Gladyshevs ' kii , E. I., and Byk, 1.104 7 6 6 6+ 88.46

D. S. (1964). J. Struct. Chem. (USSR) 5, 518.

Spiegel, F. X., Bardos, D., and Beck, P. A. (1963). 1 . 066 1 1 0 4 0 9 2.58

Trans. AIME 227, 575. 1 . 035 1 1 1 1 1 96.20

1.014 3 8 8 0 98 .82

1 . 003 4 9 7 n- 1 0 0. 38

.9990 3 8 8 2 100.90

.9841 1 8 6 64- 103.02

.9700 7 10 6 2 1 05. 14

.9564 2 1 2 0 0-t- 10 7.30

.9467 11 1 5 1-1- 1 08. 92

.9435 1 1 2 2 0 1 09. 46

71
Cobalt germanium niobium, Co.^Ge^Nb^ - (Continued)

15 7 6

Calculated Pattern (Integrated)

o d(A) I hk£ 20(°) ^ X = 1.540598A

5.738 3 2 0 0 1 5.43

3.460 2 3 1 1 25.72

2.869 3 4 0 0 31.15

2.633 17 3 3 1 34. 02

2. 566 0J. 4 2 0 34.93

2.343 30 4 2 2 38. 39

2.209 35 5 1 1 40.82

2. 209 40 3 3 3 40.82

2.029 iOO 4 4 0 44.63

1.940 i / 5 3 1 46. 79

1.913 17 6 0 0 47.49

1.913 4 4 4 2 47.49

1.815 2 6 2 0 50.24

1.750 3 5 3 3 52. 22

1 .730 6 2 2 52.87

1 .607 1 7 1 1 57. 28

1 . 607 3 5 5 1 57.28

1 .49 4 4 7 3 1 6 2. 07

1.494 1 5 5 3 62 . 07

1.435 71 8 0 0 64.95

1.402 6 7 3 3 66.65

1 .353 9 B 2 2 69. 43

1 .353 8 6 6 0 69.43

1 . 325 4 7 5 1 71 . 08

1.325 5 5 5 71 . 08 1

1.317 3 6 6 2 7 1 .62

1 .28 3 1 8 4 0 73.78

1 . 260 1 9 1 1 7 5.39

1 . 260 7 7 5 3 75. 39

1 .252 7 8 4 2 75. 92

1 .203 1 9 3 1 79.62

1.171 8 8 4 4 8 2.24

1.153 15 9 3 3 83. 80

1 . 1 53 1 7 1 83.80

1. 148 1 8 6 0 64.31

1 .125 1 10 2 0 86.39

1.110 1 9 5 1 87.94

1.110 2 7 7 3 87.94

1.104 1 1 0 2 2 88.45

1.104 6 6 6 6 88.45

1 .066 1 10 4 0 92. 58

1 . 035 2 1 1 1 1 96.21

I . 01 4 4 8 8 0 98.81

1 .003 3 9 7 1 100. 38

1.003 1 1 1 3 1 10 0 . 38

.99 89 4 R 8 2 100.91

.9700 9 1 0 6 2 105.15

.9564 1 8 8 4 10 7.30

.9564 1. 12 0 0 1 07. 30

.9466 1

1 1 5 1 108.93

.9434 1 1 2 2 0 109.47

72
Cobalt germanium tantalum, Co^gGe^Ta

structure

Cubic, FmSm (225), Z = 4, isostructural with

CuigMgeSiy, from powder data [Gladyshevs 'kii

et al., 1962], Kuz'ma et al. [1964] determined positions for CoigNbgSiy , a similar

isostructural compound.

Atom positions

From considerations of atomic size, the positions of CoigNbgSiy were preferred.

32(f) 32 cobalt(l)

32(f) 32 cobalt(2)

4(b) 4 germanium (1)

24(d) 24 germanium(2)

24(e) 24 tantalum

Lattice const§nt

a = 11.421 A

(published value, 11.420 A [Gladyshevs ' kii et

al. , 1962] )

.

Volume o 1489.8 A^

Density

(calculated) 11.310 g/cm^

Thermal parameters

Isotropic: cobalt B = 1.0; germanium B = 1.0;

tantalum B = 0.8.

Scattering factors

Co°, Ge°, Ta° [International Tables, 1962]

Scale factor (integrated intensities)

Y = 0.463 X lO"^

References

Gladyshevs ' kii, E. I., Markiv, V. Ya. , and Kuz'ma,

Yu. B. (1962) . Dopov. Akad. Nauk. Ukr. RSR,

No. 4, p. 481.

International Tables for X-ray Crystallography , III (1952) . (The Kynoch Press, Birmingham,

Eng.) pp. 204, 212.

Kuz'ma, Yu. B., Gladyshevs ' kii, E. I. and Byk,

D. S. (1964). J. Struct. Chem. (USSR) 5, 518.

Calculated Pattern (Peak heights)

d(A) I hkJ, 20(°) „ X = 1.540598A

6.593 17 1 1 1 13 .42

5.705 4 2 0 0 15.52

4.037 3 2 2 0 22. 00

3.443 2 3 1 1 25. 86

3.295 11 2 2 2 27. 04

2.855 14 4 0 0 31 . 30

2.620 35 3 3 1 34. 20

2.553 4 4 2 0 35.12

2.331 40 4 2 2 38.60

2. 198 100 3 3 3+ 4 1 . 04

2.019 75 4 4 0 44. 86

1.930 5 5 3 1 47 .04

1 .904 25 6 0 0+ 47. 74

1.722 3 6 2 2 53.16

1 .599 10 5 5 1 57.58

1. 584 3 6 4 0 58. 20

1 .487 9 7 3 1 + 62. 40

1 .428 5 8 0 0 65. 30

1 .395 11 7 3 3 67. 02

1 .385 2 6 4 4+ 67.58

1.346 25 8 2 2+ 69. 82

1.319 10 5 5 5+ 71 .48

1.31 0 2 6 6 2 72 . 02

1 .254 5 7 5 3 75.82

1 .246 10 8 4 2 76 .36

I . 166 3 8 4 4 82. 72

1.148 15 9 3 3+ 84. 30

1.142 2 1 0 0 0 84. 82

1.120 3 8 6 24- 86.92

1.104 6 7 7 3+ 88.48

1 .099 5 6 6 6 89.00

1.060 3 1 0 4 0 93.18

1 .030 2 1 1 1 1 96.84

1 . 009 1 8 8 0 99 .48

.998 3 9 7 1 + 1 0 1 . 06

.994 6 8 8 2 10 1 . 60

.979 2 1 0 6 0 1 03. 72

.969 1 9 7 3 10 5.34

.965 6

1 0 6 2 10 5.88

.952 3 8 8 4 + 108.06

.94 2 4

1 1 5 1 + 109.72

73
Cobalt qermanium tantalum, Co,^Ge^Ta^ - (Continued)

16 7 5

Calculated Pattern (Integrated)

o d(A) I hkJl 20 {°)

X = 1.5405

6 .594 19 1 1 1 13.42

5» 7 1 1 5 2 0 0 15.50

4 .038 4 2 2 0 2 1 . 99

3 » 44 4 3 3 1 1 25.85

3. 297 13 2 2 2 27. 02

2.855 17 4 0 0 31.30

2.620 45 3 3 1 34.19

2.554 5 4 2 0 35.11

2.331 50 4 2 2 38 . 59

2.198 65 5 1 1 4 1.03

2.198 70 3 3 3 4 1.03

2.019 100 4 4 0 44 .86

1.931 7 5 3 1 4 7.03

1 .90 4 30 6 0 0 47 . 74

1.904 6 4 4 2 47 . 74

1 .72 2 5 6 2 2 53.15

1 . 599 15 5 5 1 57 . 59

1 . 584 4 6 4 0 58.20

1 .487 10 7 3 1 62.40

1. 487 3 5 5 3 62.40

1 .428 7 8 0 0 65.31

1 . 39 5 16 7 3 3 67.02

1 . 38 5 1 8 2 0 67.58

1 • 385 2 6 4 4 67,58

1 .34 6 13 6 6 0 69. 82

1 . 34 6 20 8 2 2 69. 82

1.319 6 7 5 1 7 1,48

1.319 9 5 5 5 7 1.48

1.310 3 6 6 2 72,03

1 .277 1 8 4 0 74,21

1.254 7 7 5 3 75.83

1 . 246 16 8 4 2 7 6 . 36

1.166 4 8 4 4 6 2.73

1.148 20 9 3 3 84.30

1 . 148 2 7 7 1 84. 30

1.148 1 7 5 5 84 . 30

1.14 2 2 1 0 0 0 84.82

1 • 120 3 8 6 2 86.91

1.120 2

1 0 2 0 86 .91

1.104 6 7 7 3 88. 48

1.1 04 49 5 1 88 • 48

1 . 099 8 6 6 6 89. 00

1 .060 41 0 4 0 93.17

1.030 41 1 1 1 96 .84

t * \J W Z7 2 g Q w 9 9.47

.998 1

1 1 3 1 101 .06

.998 3 9 7 1 10 1.06

.994 1 10 4 4 101 .59

.994 9 8 8 2 10 1 . 59

.979 3 10 6 0 103.73

Pattern (Integrated)

d (A) I hkJl 20 (°

)

A = 1.540598A

.969 2 o 7 3 1 05.34

.965 10 1 0 6 2 10 5. B8

.952 2 12 0 0 108 .07

Q o -aO

QO 8 4 108.07

.94 2 6 1 1 5 1 109.72

.94 2 1 7 7 7 109.72

74
Cobalt hafnium tin, Co^HfSn

structure

Cubic, FmSm (225), Z = 4, a Heusler alloy isostructural with AlCu2Mn, from powder data (x-ray

and neutron) [Ziebeck and Webster, 1974].

Atom positions

8(c) 8 cobalt

4(b) 4 hafnium

4(a) 4 tin

Lattice consJ.ant

a = 6.218 A {Table 1, Ziebeck and Webster, 1974].

Volume o 240.41 a3

Density

(calculated) 11.466 g/cm^

(measured) 11.400 g/cm^

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co° Sn° [Cromer and Mann, 1968]

Hf° [International Tables, 1974]

All factors were corrected for anomalous dispersion [Cromer and Liberman, 1970]

.

Scale factor (integrated intensities)

Y = 1.253 X 10 2

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.

International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham, Eng.)

p. 101.

Ziebeck, K.R.A. and Webster, P.J. (1974). J. Phys.

Chem. Solids 35, 1.

Calculated Pattern (Peak heights)

o d(A) I hkJl 2e(°) „ X = 1.540598A

3*590 5 1 1 1 24.78

3* 108 25 2 0 0 28.70

2« 199 100 2 2 0 41 .02

1. 875 1 3 1 1 48.52

1 .795 5 2 2 2 50. 32

1 . 55 4 1 5 4 0 0 59.42

1 . 390 5 4 2 0 67.28

1 . 269 20 4 2 2 74.74

1 . 099 5 4 4 0 88.98

1 . 036 5 4 4 £

—

.9832 10 6 2 0 103. 16

.9374 1 6 2 2 1 1 0.52

.8975 1 4 4 4 1 18.24

.6623 1 6 4 0 126.58

.8309 1 0 6 4 2 1 35.96

Calculated Pattern (Integrated)

o d(A) I hk£ 20 (°) ^ A = 1.540598A

3.590 5 1 1 1 24.78

3. 109 25 2 0 0 28.69

2. 198 100 2 2 0 41 .02

1 .875 1 3 1 1 48. 52

1.795 5 2 2 2 50.83

1.554 15 4 0 0 59.41

1.390 10 4 2 0 67.29

1.269 25 4 2 2 74.73

1.099 5 4 4 0 88.98

1.036 5 4 4 2 96.03

1.036 1 6 0 0 96.03

.9832 10 6 2 0 103.16

.9374 5 6 2 2 1 10.52

.8975 5 4 4 4 118.25

.8623 5 6 4 0 126.59

.8309 25 6 4 2 135.96

75
Cobalt holmium, Co^Ho

structure

Cubic, Fd3m (227), Z = 8, isostructural with

Cu2Mg, from powder data [Harris et al. , 1965].

Atom positions [ibid.]

8(a) 8 holmium

16(d) 16 cobalt

Lattice constant [ibid.

]

a = 7.1734 A

(published value, 7.1585 kX)

Volume 3 369.1 A^

Density

(calculated) 10.177 g/cm^

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co°, Ho" [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 1.07 X 10 2

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.

Calculated Pattern (Peak heights)

d(A) I hkS, 20{°) „ A = 1.540598A

4.141 20 1 1 1 21 .44

2.536 70 2 2 0 35.36

2.162 100 3 1 1 41 .74

2.071 14 2 2 2 43.68

1 .7932 1 4 0 0 50. 88

1.6456 4 3 3 1 55.82

1 .4643 20 4 2 2 63. 48

1. 3804 25 5 1 1 + 67 .84

1 .2680 1 6 4 4 0 74.82

1 .21 26 3 5 3 1 78.88

1. 1342 7 6 2 0 85.56

1.09 40 7 5 3 3 89.52

1 .0815 3 6 2 2 90 .84

1. 0045 1 7 1 1 + 100.14

.9586 9 6 4 2 106.94

.9339 13 7 3 1 + 111.14

.89 67 3 8 0 0 1 18.42

.8454 5 8 2 2 + 1 31 .34

.8 283 8 7 5 1 + 136.86

.8229 1 6 6 2 138 .82

.7874 2 7 5 3+ 156.08

Calculated Pattern (Integrated)

d(A) I hkJl 20 C)

X = 1.540598A

4.142 1 7 1 1 1 21 .44

2. 536 70 2 2 0 35.36

2.163 100 3 1 1 4 1 .73

2.07 1 14 2 2 2 43.68

1 .79 34 I 4 0 0 50.88

1.6457 4 3 3 1 55.82

1 .4643 20 4 2 2 63.48

1. 3805 20 5 1 1 67 .83

1 .3805 7 3 3 3 67. 83

1 .2681 1 8 4 4 0 74.81

1.2125 3 5 3 1 78.88

1.1342 8 6 2 0 85 .55

1.09 39 8 5 3 3 89.52

1 .0814 3 6 2 2 90. 84

1. 0045 1 7 1 1 100.15

1 .0045 1 5 5 1 100.15

.9586 1 1 6 4 2 1 06.95

.9339 I 2 7 3 1 111.14

. 9339 6 5 3 111.14

.8967 4 o 0 0 118.42

. 8764 1 7 3 3 123.04

.8454 3 6 6 0 131.34

.8454 6

oo 2 2 13 1 . 34

.8283 13 7 5 1 136.86

. o o c 5 5

.8228 3 6 6 2 138.83

.80 20 1 8 4 0 147.67

.7874 4 7 5 3 156.09

.7874 2 9 1 1 156.09
Cobalt iron sulfide, COnFeS

structure

Cubic, Fm3m (225), Z = 4, ir phase, isostructural with CogSe, from powder data (neutron

and x-ray) [Knop, 1962]

.

Atom positions [Pearson, 1967]

4(b) 3.6 cobalt 32(f) 3.6 iron

4(b) 0.4 iron 24(e) 8.0 sulfur

32(f) 28.4 cobalt 24(e) 24.0 sulfur

Lattice constant

a = 9.944(2) A

(published value, a = 9.943(2) A, [Knop, 1962])

Volume o 983.3 A^

Density

(calculated) 5.295 g/cm^

Thermal parameters

Isotropic: cobalt, B = 0.5; iron, B = 0.5;

sulfur, B = 0.7

Scattering factors

Co°, Fe°, S° [International Tables, 1962]

Scale factors (integrated intensities)

Y

= 0.319 X 10~3

References

International Tables for X-ray Crystallography III

(1962) . (The Kynoch Press, Birmingham, England)

.

pp. 202, 204.

Knop, D. (1962). Chem. Ind. London, April 21, p. 739.

Pearson, W.B. (1967). Handbook of Lattice Spacings

and Structures of Metals and Alloys , v. 2^, (Pergamon, Press, N.Y.) pp. 197, 788.

Calculated Pattern (Peak heights)

d(A) I hkJl 20(°) „ X = 1.540598A

5.734 35 1 1 1 15.44

4.968 6 2 0 0 17.84

3.51 5 6 2 2 0 25.32

2.998 100 3 1 1 29.78

2.870 25 2 2 2 31.14

2. 486 8 4 0 0 36. 10

2«281 1 4 3 3 1 39. 48

2.223 3 4 2 0 40 .54

2.030 2 4 2 2 44 .60

I .91 3 35 5 1 1 + 47.48

1.758 95 4 4 0 51 .98

1. 681 5 5 3 1 54.56

1 .657 1 4 4 2+ 55.40

1.572 1 6 2 0 58.68

1.516 9 5 3 3 61 . 06

1 .499 5 6 2 2 61 .84

1.435 2 4 4 4 64.92

1 .392 3 7 1 1 + 67, 18

1. 329 1 6 4 2 70 .86

1.2947 13 7 3 1 + 73. 02

1. 24 29 1 1 8 0 0 76 .60

1.2149 2 7 3 3 78.70

1 . 1 483 7 7 5 1 + 84.26

1 .1406 2 6 6 2 84.96

1. 1 1 17 1 8 4 0 87 .72

1 .0915 2 7 5 3 89. 78

1. 04 25 5 9 3 1 95.28

1 . 0 1 48 20 a 4 4 98.76

.99 94 2 7 7 1 + 100.84

.9614 6 9 5 1 + 1 06.50

.9569 2 1 0 2 2 + 107.22

. 8966 2 1 1 1 1 + 118 .44

.8789 8 8 8 0 122. 42

.8688 2 1 1 3 1 + 124 .90

.84 35 3 9 7 3 + 131 .92

.84 04 2 10 6 2 132.86

.8286 1 8 8 4+ 136.74

.8202 1 1 1 5 H- 1 39. 84

.7987 5 9 7 5+ 149.34

.7861 17 12 4 0 1 56.96

77
Cobalt iron sulfide, COgFeSg- (continued)

Calculated Pattern (Integrated)

d(A) I hkl 29 C°)

o A = 1.540598A

5. 741 25 1 1 1 15.42

4.972 5 Z 0 0 17.83

3.516 5 2 2 0 25.31

2. 99 8 90 3 1 1 29.77

2 2 2 31.13

2.486 7 4 0 0 36. 10

2.281 14 3 3 1 39. 47

2.224 3 4 2 0 40 .54

2.030 2 4 2 2 44.60

1 . O 1 A 5 47 . 47

1 .914 6 3 3 3 47.47

1. 758 100 4 4 0 51 .98

1.681 5 5 3 1 54.55

1 .657 1 4 4 2 5 5.39

\ 6 2 0 5 8. 67

1.516 10 5 3 3 61 .06

1. 499 6 6 2 2 61 .84

1 .435 2 4 4 4 64. 92

1.392 2 7 1 1 67 . 17

1 .329 1 6 2 7 0.86

1 .2946 8 7 3 1 73 .03

1 . 2946 6 5 5 3 73. 03

1.2430 13 8 0 0 76.59

1 . 2 1 49 2 7 3 3 78 .70

1. 1482 7 7 5 1 84 .27

1 .1482 2 5 5 5 84.27

1.1407 2 6 6 2 84 .96

1. 11 18 2 8 4 0 87.71

1 .0915 2 7 5 3 89.78

1. 0424 6 9 3 1 95.29

1 .0149 30 8 4 4 98.75

.9994 1 7 7 1 100 .84

.9613 1 7 7 3 106.51

.9613 6 9 5 1 106.51

.9569 2 1 0 2 2 107.23

.8966 2 1 1 1 1 118.43

.8966 2 7 7 5 118.43

. 8789 13 a 8 0 122.42

. 8688 2 1

1

3 1 124,90

.8688 1 9 7 1 124.90

.84 34 4 9 7 3 131 .93

.8434 1 1 1 3 3 131 .93

.8404 3 10 6 2 132.66

.8287 1 8 8 4 136.73

. 8202 2 1 1 5 1 139 .83

.8202 1 7 7 7 139.83

.7987 8 9 7 5 149.34

.7987 5 1 1 5 3 149. 34

. 7861 50 12 4 0 156.96

78
Cobalt iron vanadium. Co Fe V 4.35 13.47 12.18

Structure

Tetragonal, P42/in"in (1^6) / Z = 1, a-phase, isostructural with a-(Cr,Pe), from powder data

[Stiiwe, 1959]. Much work has been done on the

a-phase structure which has multiple atoms in 5 sites, called A through E [Bergman and Shoemaker,

1954] . The ordering arrangement of the atoms is

dependent on a complex combination of electronic

and size factors [Spooner, 1958].

Atom positions

The positions used were those for 0-(Cr,Fe)

[Spooner and Wilson, 1964]. Site occupancy

shared by multiple atoms was assumed to be

random and in the following proportions:

Site A: 2(a) 0. 49 cobalt and 1.51 iron

Site B: 4(f) 4. 0 vanadium

Site C: 8(i) 7. 0 vanadium, 0.24 cobalt, and

0. 76 iron

Site D: 8(i) 1. 95 cobalt and 6.05 iron

Site E: 8(j) 1. 66 cobalt, 5.16 iron, and

1. 18 vanadium

Lattice constants [Stiiwe, 1959]

a = 8.884 A

c = 4.600

Volume o 363.1 A^

Density

(calculated) 7.45 g/cm^

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co°, Fe°, V° [Cromer and Mann, 1968].

Scale- factor (integrated intensities)

Y = 0.136 X 10~2

References

Bergman, G. and Shoemaker, D.P. (1954) . Acta Crystallogr. 1_, 857.

Cromer, D.T. and Mann, J. B. (1968). Acta Crystallogr. A24 , 321.

Spooner, F. J. (1968). Acta Crystallogr. A24 , 605.

Spooner, F. J. and Wilson, C. G. (1964). Acta

Crystallogr. 17_, 1533.

Stiiwe, H. P. (1959). Trans. AIME 215, 408.

Calculated Pattern (Peak heights)

d(A) I hkJl 29 (°) ^ X = 1.540598A

4. 085 8 1 0 1 21 .74

3-«71 1 2 1 1 1 2 3. 96

2 . 39 8 4 3 1 1 37 .48

2 • 30 0 20 0 0 2 39. 1 4

2*1 54 100 4 1 0 41.90

2 .094 40 3 3 0 43. 16

2,042 3 b 2 0 2 44 , 32

1 «990 70 2 1 2 45, 54

1 • 951 95 4 1 1 4 6,50

1 •906 50 3 3 1 4 7.68

1 .855 13 2 2 2 49.06

1 .780 I 5 3 1 2 51 .30

1 .68 1 4 3 2 2 54 , 54

1.658 4 3 1 55 ,38

1 .63 0 4 5 1 1 5 6,42

1. 59 8 1 4 0 2 57,64

1 . 553 1 5 2 1

1 . 40 6 2 4 3 2 6 6 • 44

1 .389 2

crO 1 2 or*

1 . w ** 1 ** O

oiL f U • 1

1 .2703 12 5 3 2 74,66

1 • ^ O C O

C cO U

1 • 2

1 y. 1 4

A** 1 oa T *i 1 A

I • <i *l-ov I 1

£LO £. 7 A "a a f O • Jt5

1 O"^ "7 1 X • f 1 Qo

-a o ( r • Uci

I .2331 7 6 1 2 77.32

1 o o n "a 1 1 7 o 0

-7 Q 0 Q r 0 . 0

1.^1 D

crOcrO 1 To Q 0 * 0 . y

1. 19 89 o d.

•5

c.

1 . 1 O oU 4 5 A- 2 oU . o4

1 ,1796 7 7 2 1 81 . 54

1 . 1609 1 4 3 3 83.14

1 . 150

1

7 0 0 4 84 ,10

1 ,0774 7 8 2 0 91. 28

1,0 490 3 8 2. 1 94 .50

1 ,0470 4 6 6 0 94.74

1,0210 2 6 6 1 97, 96

1.0145 9 4 1 4 98, 80

1 .0081 4 3 3 4 99, 66

1.0000 3 8 0 2 100,76

.9939 7 7 4 2 101 .62

.9757 2 8 2 2 104.26

.9719 3 5 5 3 1 04 . 86

.9548 3 7 2 3 107. 56

.9431 1 7 6 1 + 109.52

.8887 2 7 6 2+ 120. 16

.8816 2 8 2 3 121 .80

.8674 2 9 3 2 1 2 5 . 26

.8647 2 6 6 3 1 2 5 . 96

.8483 3 5 5 4 130.48

79
Cobalt iron vanadium, Co^ ss^^is 47^12 18

-(continued)

Calculated "D 3 4- +• v"r>

IT a.i-Tiei;n (Peak heights) Calculated irat.UcI.Il (Integrated)

d (A) I hki.

A

20 (°) 0 = 1.540598A

o a (A) I hkJi. 20 ( ) 0 A = 1.540598A

1 .1796 9 7 2 1 81 .54

.8461 5 4 1 5 131.12 1 .1609 1 4 3 3 83. 14

.8423 2 3 3 5 132. 28 1.1511 1 5 1 3 84.01

.8398 3 9 4 2 133. 04 1 .1500 7 0 0 4 84. 1

1

.83 69 7 7 2 4 133 .96 1. 1477 1 6 3 2 84 .31

.8337 1 8 4 3 135. 02

1 .0780 1 7 2 2 91.21

.8288 2 8 6 2+ 136.70 1.0774 8 8 2 0 91 .28

.82=2 2 10 1 2 1 37 .98 1.0490 4 8 2 1 94.50

.82 14 2 9 6 0 139.38 1 • 04 70 3 6 6 0 9 4. 73

1.0209 3 6 6 1 97.96

Calculated Pattern (Integrated) 1.01 46

1 . W w O V/ 5

4

3 3

4

4

98 . 80

99.67

o d (A) I hkJi. X

20(°) „ = 1.540598A

1.0001

.9938

.9757

4

8

2

8

7

8

0

4

2

2

2

2

100 . 75

10 1 .63

104.28

4 .085 7 1 0 1 2 1 . 74 .9719 3 5 5 3 10 4.86

3.711 2 1 1 1 23. 96 .9709 1 8 4 1 105.00

2»398 4 3 1 1 37. 48 .9549 4 7 2 3 107.55

2.300 20 0 0 2 39. 13 .8888 1 9 2 2 120.15

2 .160 2 1 1 2 41 . 79 .8888 1 7 6 2 120.15

2.155 100 4 1 0 41.89 .8815 3 8 2 3 121.81

2 .094 45 3 3 0 43.17 .8674 3 9 3 2 125.27

2.042 35 2 0 2 44 .31 .8647 2 6 6 3 12 5. 96

1.991 75 2 1 2 45.53 .6483 4 5 5 4 130 .47

1 .987 1 4 2 0 45.63 .8461 7 4 1 5 13 1.12

1 .951 100 4 1 1 46.50 .8423 4 3 3 5 132.28

1 .906 50 3 3 1 47. 68 .8398 5 9 4 2 133.05

1 .856 1 3 2 2 2 49 .05 .8369 1 1 7 2 4 133. 96

1.780 15 3 1 2 51 .29 .8368 1 1 0 3 1 1 34. 01

1.681 4 3 2 2 54.53 .8337 1 aO 4 3 135.03

1 .658 4 4 3 1 55.38 .8288 4 8 6 2 loo* fO

1.629 4 5 1 1 56.43 .8288 1 0 2 loo* f yj

1 .598 1 4 0 2 57. 65 .8252 4 1 n 1 2 1 3 7 • V 7 1.553 1 5 2 1 59 .47 .8214 4 Q 6 0 139*38

1.406 2 4 3 2 66.43

1.389 2 5 1 2 67.37

1.344 1 6 2 1 69.97

1 .341 4 5 2 2 70 . 14

1.2702 1 4 5 3 2 74.66

1 .2565 5 5 5 0 75. 62

1. 2493 16 4 1 3 76. 13

1. 2450 8 6 0 2 76.44

1 .2371 9 3 3 3 77. 02

1 .2330 6 6 1 2 77.33

1 .2235 1 7 0 1 78. 04

1 .2204 12 7 2 0 78,28

1.2121 7 5 5 1 78.92

1 .1988 4 6 2 2 79. 96

1 .1901 1 6 4 1 80 .67

1. 1881 4 5 4 2 8 0. 84

80
Cobalt manganese silicide, Co^MnSi

structure

Cubic, Fm3in (225), Z = 4, a Heusler alloy,

isostructural with AlCu2Mn, from powder data

[Gladyshevs 'kii et al., 1962].

Atom positions

8(c) 8 cobalt

4(b) 4 manganese

4(a) 4 silicon

Lattice consJ:ant

a = 5.670 A [Gladyshevs 'kii et al., 1962]

Volume o 182.3 A^

Density

(calculated) 7.320 g/cm^

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co°, Mn°, Si° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 0.599 X 10~^

References

Cromer, D.T. and Mann, J.B. (1968). Acta Crystallogr. A24 , 321.

Gladyshevs ' kii, E.I., Kripyakevich, P.I., Teslyuk,

M.Yu. , Zarechnyuk, 0. S. and Kuz'ma, Yu.B.

(1962). Sov. Phys. Crystallogr. 6, 207.

Calculated Pattern (Peak Heights)

o d(A) I hk«, 20(°) „ A = 1.540598A

3.274 5 1 1 1 27.22

2.834 5 c 0 0 31 .54

2.004 100 2 2 0 45.20

1.710 1 3 1 1 53.56

1 .636 1 2 2 2 56. 16

1.417 10 4 0 0 65.84

1.268 1 4 2 0 74.82

1.157 20 4 2 2 83.44

1.002 5 4 4 0 100.44

.8965 10 6 2 0 118.46

.8184 1 4 4 4 140, 52

Calculated Pattern (Integrated)

d(A) I hki 20 (°) „ X = I.540598A

3.274 5 1 1 1 27.22

2.835 5 2 0 0 31 .53

2.005 100 2 2 0 45.20

1 .710 1 3 1 1 53. 56

1.637 1 2 2 2 56. 15

1.418 15 4 0 0 65.83

1 .268 1 4 2 0 74.83

1.157 20 4 2 2 83.45

1.002 5 4 4 0 1 00.44

.8965 10 6 2 0 118.46

.8184 5 4 4 4 140.52

81
Cobalt molybdenum, Co^Mo

structure

Hexagonal, P63/mmc (194), Z = 2, isostructural

with Ni3Sn. The structure was determined by

Alte da Veiga [1965]

.

Atom positions

6(h) 6 cobalt

2(c) 2 molybdenum

Lattice constants

a = 5.125 A

c = 4.113

(published values: a = 5.1245 [±.0015] and

c = 4.1125 [±.0020]) [Alte da Veiga, 1965].

c/a = 0.8025

Volume o 93.56 A^

Density

(calculated) 9.682 g/cm^

Thermal parameters

Isotropic: overall B = 1.0

Scattering_^factors

Co^ , Mo [Forsyth and Wells, 1959]; corrected

for dispersion using Af ' values from Dauben and

Templeton [1955].

Scale factors (integrated intensities)

Y = 0.468 X

10~^

I/I (calculated) = 7.6

c References

Alte da Veiga, L.H. (1965). Acta Crystallogr. 18,

857.

Dauben, C. H. , and Templeton, D. H. (1955). Acta

Crystallogr. 8^, 841.

Forsyth, J.B. and Wells, M. (1959). Acta Crystallogr. 12, 412.

Calculated Pattern (Peak heights)

d(A) I hkl 20(°) „ X = 1.540598A

4.436 3 1 0 0 20.00

3.016 12 1 0 1 29.60

2.562 4 1 1 0 35.00

2.219 27 2 0 0 40.62

2.056 27 0 0 2 44.00

1.953 100 2 0 1 46.46

1 .677 1 2 1 0 54.68

1.604 2 1 1 2 57.40

1 .553 2 2 1 1 59.46

1.508 1

1

2 0 2 61 .42

1.310 1 1 0 3 72.04

1.300 1 2 1 2 72.68

1.281 1 1 2 2 0 73.92

1 . 179 1 3 1 1 81.56

1. 166 1 1 2 0 3 82.66

O d(A) I hkl 29 (°) „ A = 1.540598A

1. 109 1 4 0 0 87.94

1.087 1 1 2 2 2 90.20

1.071 7 4 0 1 91 .96

1.028 1 0 0 4 97.04

.988 1 3 2 1 102.40

.976 2 4 0 2 104.16

.933 2 2 0 4 111 .30

.876 1 4 1 2* 123.06

.863 4 4 0 3 126.52

.8388 1 4 2 0 133.38

.8218 7 4 2 1 139.20

.8174 1 3 2 3 140.90

.8019 5 2 2 4 147.70

Calculated Pattern (Integrated)

d(A) I hkS, 20(°) „ X = 1.540598A4.438 3 0 0 19.99

3.017 1

1

\ 0 1 29.59

2.563 4 I 1 0 34.99

2.219 26 2 0 0 40 . 62

2.056 27 0 0 2 44. 00

1.953 100 2 0 1 46.46

1.678 1 2 1 0 54.67

1.604 2 1 1 2 57.41

1 .553 2 2 1 1 59.46

1.508 12 2 0 2 61 .42

1.310 1 1 0 3 72.04

1.300 1 2 1 2 72.68

1.281 12 2 2 0 73.91

1.201 1 3 0 2 79.79

1. 179 1 3 1 1 81 . 56

1. 166 12 2 0 3 62.66

1.110 2 4 0 0 87.93

1.087 12 2 2 2 90.20

1.071 9 4 0 1 91 .95

1 .028 2 0 0 4 97.03

.988 1 3 2 1 102.40

.977 2 4 0 2 104. 15

.933 2 2 0 4 111.31

.916 1 3 1 3 114.49

.876 1 4 1 2 123.07

.863 6 4 0 3 126.53

.8388 2 4 2 0 133.38

.8219 1 5 4 2 1 139.19

.8174 1 3 2 3 140.89

.8019 12 2 2 4 147.71

82
Cobalt phosphide, CoP

structure

Orthorhombic , Pnma (62), Z = 4, isostructural

with MnP. The structure was refined by Rundqvist [1962].

Atom positions

All atoms were located in positions 4(c).

Lattice constants

a = 5.077 A

b = 3.281

c = 5.587

[Rundqvist, 1962].

CD cell: a = 5.077, b = 5.587, c = 3.281, space

group Pnam, a/b = 0.9087, c/b = 0.5873.

Volume o 93.07 A^

Density

(calculated) 6.417 g/cm^

Thermal parameters

Isotropic: overall B = 0. 29

Scattering factors

Co°, P° [International Tables, 1962]. The

cobalt factors were corrected for dispersion

[Dauben and Templeton, 1955] .

Scale factors (integrated intensities)

Y = 0.158 X 10 ^ I/I (calculated) = 2.28

c References

Dauben, C. H. and Templeton, D. H. (1955) . Acta

Crystallogr. 8^, 841.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham, Eng.)

pp. 202, 210.

Rundqvist, S. (1962). Acta Chem. Scand. 16^, 287.

Calculated Pattern (Peak heights)

d(A) I hkJl 20 (°) „ A = 1.540598A

3.757 7 1 0 1 23.66

2.829 68 0 1 1 31.60

2.793 20 0 0 2 32.02

2.538 18 2 0 0 35.34

2.472 41 1 1 1 36.32

2.447 20 1 0 2 36.70

2.31

1

2 2 0 1 38.94

2.008 7 2 1 0 45. 12

1.962 51 1 1 2 46.24

1 .889 100 2 1 1 48.12

1.879 46 2 0 2 43.40

1.748 19 1 0 3 52.28

1.640 26 0 2 0 56.02

1.631 4 2 1 2 56.38

1.620 38 0 1 3* 56.80

d(A) I hkS. A20 (°) o = 1.540598A

1.502 3 2 0 3 61 .72

* . 3 C. * a 1X 1

£, A HA

1 . Zl 1 R •aO U p P AO 3 •... o7 nO

A

1 .- "^"7 O r OA D T Q fl f • y C5

1 - "3tA X . oo o 1 p p O O • 0*r

1 .347 2 1 0 4 69.78

1 .338 1 p p 1 f V • O c.

1 . 269 4 Q Q 7^ « 74.

1 . 253 5 3 3 r O • ^ V

1 . 246 4 76 • 38

1 .236 14 2 2 2 77« 12

1 .224 p p A 7 Q n p

1 . 196 ao 11 p 0 u • t 0

1A «. A1 O *T 2 1 ft 1 - Prt 1. 158 g 1 0 0 • H U

1.155 8 4 0 2 63«64

1.1 53 9 3 2 ft - ft ft 1.10 8 2 2 2 3 ft ft - 1 P

1 . 09 1 5 Q 5 ft 0 * ft 0

1 .073 2 0 3 1 Ql7 A *• 7Pr £

1.050 2 1 3 1 94.38

1 . 049 2 4 Q 3 Q4.

1.041 2 1 2 4

1 . 036 2 5 96. 1 2

1 . 023 1 5 3 4 97.64

1.004 4 4 2 0 1 00.22

. 999 3 2+ 10 0. 96

. 996 3 2 3 101. 38

.989 g 2 3 1 1 02.38

. 98 1 p 2 4 1 f> - c:n i. \j J * ^ \j

.945 4 4 2 2 109.24

.943 5 0 3 3 109.54

.932 1 3 0 5 11 1.40

.916 7 5 1 2 114.42

.909 8 1 2 5 1 15.94

.892 2 5 0 3 1 19.54

. 884 3 2 3 121.32

. O O £ R 1 121. 66

. O f p 123. 56

1 a 4 1 ^0 - pft

• 8462 3 6 0 131.10

• O**

f

p t 131. S4

• O £ v9 1 4 3 0V 1 36 .78

• O W £ 4 Q 139. 82

• 8 195 5 4 3 1 ^ 1 40.08

• 8107 4 6 1 1 + 143.68

• 8098 2 6 0 2 + 144.04

• 7967 1 5 1 4 150.40

.7943 1 4 3 2 151 .74

• 7917 4 3 1 6 153.28

83
Cobalt phosphide, CoP - (Continued)

Calculated Pattern (Integrated)

d(A) I hkl 20 (°) „ X = 1.540598A

3,757 1 0 1 23. 66

2.829 62 0 1 1 31 .60

2.794 17 0 0 2 32.01

2.539 17 2 0 0 35.33

2.471 38 1 1 1 36.32

2 . 447 1 8 1 0 2 36 .69

2.31 1 2 2 0 1 38.94

2.008 7 2 1 0 45. 12

1.962 52 1 1 2 46.24

1 .889 100 2 1 1 48. 12

1 . 879 3 8 2 0 2 48. 41

1.748 20 1 0 3 52.28

1.640 28 0 2 0 56.01

1.630 2 2 1 2 56.39

1.620 12 3 0 1 56.60

1 .620 26 0 1 3 56.80

1.502 2 2 0 3 61.73

1.452 2 3 1 1 64 .06

1 .415 3 0 2 2 65. 99

1.378 4 2 2 0 67.98

1 .36 3 5 1 2 2 63.84

1.347 3 1 0 A 69.78

1 .338 1 2 2 1 70.31

1 .269 5 4 0 0 74.73

1.252 5 3 0 3 75.91

1 • 246 9 1 1 76.38

1.238 1 4 0 1 76.98

1.236 le 2 2 2 77. 13

1.224 2 2 0 4 78. 02

1.196 9 1 2 3 80 . 16

1. 184 2 4 1 0 81 . 19

1.158 10 4 1 1 83.39

1. 156 4 4 0 2 83.61

1.153 8 3 2 1 83.88

1 .108 2 2 2 3 88.12

1 .09

1

7 1 0 5 83. 80

1.090 1 4 1 2 89.94

1 .073 2 0 3 1 91.73

1.058 1 0 1 5 93.48

1.050 2 1 3 1 94.37

1.049 2 4 0 3 94.52

1.041 2 1 2 4 95.47

1.036 2 1 1 5 96. 13

1.023 18 3 1 4 97.64

1.004 1 2 3 0 100. 16

1.004 5 4 2 0 100.23

.999 3 4 1 3 1 00.90

.999 5 1 3 2 100.97

.995 S 3 2 3 1 0 1 . 39

.989 11 2 3 1 102.38

Calculated Pattern (Integrated)

0 a v/i; TJ. 2G(») „ X = 1.540598A

tA A 1 102. 45

OA 1 P P p 4 103. 50

4 4 2 2 1 09. 25

.943 6 0 3 3 109. 53

.932 1 3 0 5 111. 40

1

0

5 1 2 114. 41

• 7 V/ 7 1 2 5 1 15. 94

3 5 0 3 119. 55

.884 3 4 2 3 121 . 32

.882 7 1 1 6 121. 66

ao p Q 6 123. 56

n A o r\ c: 1 3 4 130. 28

0 0 131 . 10

.8447 2 2 1 6 131. 53

.8285 2 4 3 0 136. 79

. Q P rt O 7 0 4 0 139. 80

4 3 1 140. 07

• OA 7*» 2 6 1 0 140< 15

• 8107 6 6 1 1 1 43. 68

• 8107 3 3 2 5 143.68

• O W 70 2 6 0 2 1 44. 05

.7967 2 5 1 4 150.40

.7943 2 4 3 2 151..75

.7917 1 1 3 1 6 153..28

.7 885 2 1 0 7 155.36

.7870 2 0 4 2 156..33

.7862 1 6 1 2 156. 89

.7833 13 5 2 3 159..09

84
Cobalt phosphide, CoP^

structure

Cubic, Im3 (204) , Z = 8, isostructural with

C0AS3, from powder data [Rundqvist and Ersson,

1968] . Munson and Kasper [1968] reported a high

pressure phase deficient in cobalt, with a similar cell.

Atom positions [Rundqvist and Ersson, 1968]

8(c) 8 cobalt

24(g) 24 phosphorus

Lattice constant

a = 7.7078 A

(published value, 7.7073 A [Rundqvist and Ersson,

1968] )

.

Volume g 457.92 A^

Density

(calculated) 4.404 g/cm^

Thermal parameters

Isotropic [Rundqvist and Ersson, 1968]

.

Scattering factors

Co°, P° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

Y = 0.196 X 10~^

References

Cromer, D. T. and Mann, J. B. (1968). Acta Crystallogr. A24 , 321.

Munson, R. A. and Kasper, J. S.(1968). Inorg. Chem.

]_, 390.

Rundqvist, S. and Ersson, N. (1968). Ark. Kemi 30 , 103.

Calculated Pattern (Peak heights)

d(A) I hkS, 26(0) „ X = 1.540598A

S .44 7 25 1 1 0 16.26

3.8538 100 2 0 0 23.06

3. 1467 1 5 2 1 1 28 . 34

2 .7250 65 2 2 0 32. 84

2.4365 100 0 1 3 3 6.86

2.2245 30 2 2 2 40. 52

2.0598 25 1 2 3 43.92

1 .9271 8 4 0 0 47.12

1 .8166 6 3 3 0+ 50. 18

1.7233 90' *! 2 0 + 53.10

1 .6435 6 3 3 2 55.90

1. 57 35 50 4 2 2 58.62

1.5115 2 5 4 3 1 + 61 .28

1 .3624 2 4 4 0 68. 86

1 .3220 7 4 3 3+ 71 .28

1.2847 2 4 4 2 73.68

1 .2188 13 0 2 6+ 78. 40

1.1 892 1 1 4 5+ 80 .74

1 . 1620 1 1 6 2 2 83. 04

1.1365 7 1 3 6 8 5.34

1 . 1 1 25 10 4 4 4 87.64

1 .0901 2 3 4 5+ 89 .92

1 . 0689 1 1

J- 0 4 0+ 92.22

1 .0488 3 6 3 3+ 94. 52

1 . 0299 5 £ 4 6+ 96 .82

1 .0121 6 7 3 0 99. 12

.9789 4 2 3 7+ 1 03. 80

.9635 4 8 0 0 106.16

. 9488 1 1 4 7+ 1 08 . 56

.9347 1 1 4 4+ 111.00

• 9213 1 3 5 6+ 1 1 3.46

.9084 12 6 6 0+ 115.98

.8960 1 1 7 4 3+ 1 1 8 .56

.8842 3 6 6 2 121.20

.8618 1 8 4 0 + 126.72

.85 12 2 0 1 9+ 129.64

.8410 7 2 4 8+ 132 . 68

1 7

.8216 1 6 6 4 139 .28

.8125 1 4. 5 7+ 142.92

.7950 6 3 6 7 + 1 5 1 . 36

.7867 4 8 4 4 156.58
Cobalt phosphide, CoP^ -(continued)

Calculated Pattern (Integrated)

d(A) I hk£ 20 (°)

„ A = 1.540598A

5.450 20 1 1 0 16 .25

3.8539 100 2 0 0 23 .06

3. 1 467 1 6 2 1 I 28 .34

2.7251 7^0 2 2 0 32 . 84

2 .4374 1 8 3 1 0 36 . 85

2. 4374 95 0 1 3 36 .85

2 .2251 35 2 2 2 40 . 51

2 .0600 25 1 2 3 43 .92

1 .9270 1 0 4 0 0 47 . 13

1.8167 5 3 3 0 50 .17

1 .8 1 67 2 4 1 1 50 . 17

1. 7235 60 4 2 0 53 .09

1 .7235 50 0 2 4 53 .09

1 .6433 7 3 3 2 55 .91

1 . 5733 60 4 2 2 58 .63

1 .51 16 25 4 3 1 61 .27

1.5116 2 5 1 0 61 .27

1.5116 2 0 1 5 6 1 . 27

1 . o 1 1 o 5 1 3 4 6 1 . 27

1 • 36 26 3 4 4 0 68 . 85

1.3219 2 5 3 0 7 1 .29

1 .3219 5 4 3 3 71 .29

1 .321

9

3 0 3 5 71 .29

1 .2846 3 4 4 2 73 . 69

1.21 87 8 6 2 0 78 .40

1 .2187 9 0 2 6 78 . 40

1. 1893 1 1 4 5 80 .73

1 . 16 20 1 5 6 2 2 83 . 04

I • 1365 1 6 3 1 85 . 35

1.1 365 8 1 3 6 85 . 35

1.1125 13 4 4 4 87 .64

1.0900 1 5 4 3 89 .93

1 .0900 1 0 1 7 89 . 93

1 .0900 1 3 4 5 89 .93

1 . 06 89 8 6 4 0 92 • 22

1 .0689 7 0 4 6 92 .22

1 .0489 2 6 3 3 94 .51

1 . 0489 1 1 2 7 94 .51

1 .0300 2 6 4 2 96 . 81

1 .0300 4 2 4 6 96 .81

1.0121 8 7 3 0 99 . 12

1.0121 1 0 3 7 99 .12

.9789 4 2 3 7 103 .80

.9635 6 8 0 0 106 .16

.9488 1 1 4 7 108 .56

.9347 2 8 2 0 1 1 1 .00

.9347 4 0 2 8 111 .00

.9347 10 6 4 4 11 I .00

.9213 2 3 5 6 113 .47

.9084 14 6 6 0 1 I 5 .99

Calculated Pattern (Integrated)

o T 20(°) „ A = 1.540598A

.9084 8 2 2 1 1 5.99

.8960 1 0 5 7 118.56

. 8960 1 7 5 0 118. 56

.8960 2 1 3 8 118. 56

. 89 60 I 1 7 4 3 118. 56

.896 0 1 3 4 7 1 1 8. 56

.8841 5 6 6 2 121.21

.86 18 2 8 4 0 126. 73

. 85 12 2 0 1 9 129. 64

.84 10 8 8 4 2 13 2. 68

. 8410 8 2 4 8 13 2.68

.8312 1 7 6 1 1 35. 88

.8312 1 1 2 9 135.88

.82 17 3 6 6 4 139.27

• OX 1

"7 5 4 142.92

.8125 2 4 5 7 142.92

.7950 2 9 3 2 1 51 . 36

.7950 16 3 6 7 151 .36

.7867 12 8 4 4 1 56. 58

86
Cobalt Plutonium, CoPu^

structure

Hexagonal, P62m (189), Z = 3, cobalt-rich end

member, isostructural with Fe2P, from powder

data [Ellinger, 1961].

Atom positions

The positions were assigned by comparisons of

cell edge and atomic radii ratios; the positions

for NisSi^P [Rundqyist and Jellinek, 1959] were preferred to those for Fe2P, for this cobaltrich end member.

3(f) 3 pluto ium 2(c) 2 cobalt

3(g) 3 Plutonium 1(b) 1 cobalt

Lattice consj-ants [Ellinger, 1961]

a = 7.763 A

c = 3.648

Volume ^ 190.4 A^

Density

(calculated) 14.21 g/cm^

Thermal parameters

Isotropic: plutonium, B = 0.4

cobalt, B = 0.52, the value for nickel,

used by Rundqvist and Jellinek [1959]

.

Scattering factors

Co°, Pu° [International Tables, 1962], corrected

for anomalous dispersion [Dauben and Templeton,

1955] .

Scale factor (integrated intensities)

Y = 0.707 X 10 ^

References

Dauben, C. H. and Templeton, D. H. (1955). Acta

Crystallogr. 8^, 241.

Ellinger, F. H. (1961). The Metal Plutonium . World Metallurgical Congress, 1957 (Univ. of

Chicago Press, Chicago) p. 288.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

England) pp. 204, 212.

Riindqvist, S. and Jellinek, F. (1959). Acta Chem.

Scand. 13, 425.

Calculated Pattern (Peak heights

)

d(A) I hkJ, 2e(°) „ A — 1. _)4iUDyoA

6 .72 7 1 0 0 13. 1 6

3. 880 11 AO 1 1 0 22.90

3.361 1 2 0 0 26. 50

3.207 9 1 0 X 27.80

2.657 100 1 1 1 33. 70

2.541 60 2 1 0 35. 30

c . f ^ *f M 2 0 1 3 6. 32

2.240 20 3 0 0 40. 22

2.085 15 2 1 I 43 .36

1.940 3 2 2 0 46.78

1.910 1 3 0 1 47 . 58

1 • 86 5 Q 3 1 0 48. 80

1. 824 12 0 0 2 49.96

1 .713 2 2 2 \ 53. 44

1.681 3 4 0 0 54.56

1 .660 15 3 1 1 55. 28

1 • V S 1 1 1 2 55 .62

1.542 4 3 2 0 59.92

1 .526 8 4 0 1 60. 62

1. 48 2 1 7 2 1 2 6 2. 64

1 .467 2 4 1 0 63. 34

1.420 i o 2 1 65 .68

1.415 10 3 0 2 65.98

1 .361 5 4 1 1 68. 94

1.345 4 5 0 0 69.90

1.3 29 2 2 2 2 70. 84

1 . 30 4 3 1 2 72 • 42

1. 294 2 3 3 0 73 .08

1.27 1 4 4 2 0 74. 64

1.262 2 5 0 1 7 5. 26

1.236 2 4 0 2 77. 10

1 . P 1 Q 1 3 3 1 78 . 36

1. 207 2 5 1 0 79.28

1 .200 4 4 2 \ 79. 88

1.178 3 3 2 2 81 .70

1 . 160 5 1 1 3 83. 18

A • 1 *T O 2 5 1 1 84 .44

1 . 143 4 2 0 3*- 84.70

1.097 1 2 1 3 89. 22

1 .082 4 5 0 2 90. 76

1. 076 1 5 2 0 91 .38

1 .058 I 4 3 1 93. 48

1. 055 3 3 3 2 93.76

1. 042 4 4 2 2 95. 28

1.032 3 5 2 1 96.50

1.025 1 6 1 0 97.42

1.018 3 3 1 3 98. 28

1. 007 3 5 1 2 99 .82

.987 8 6 1 1 102. 60

.985 5 4 0 3 102.96

87
Cobalt Plutonium, CoPu -(continued)

Calculated Pattern (Peak heights)

o d(A) I hk^ 20(°) o A = 1.540598A

.97 0 1 4 4 0 1 05 .08

• 960 O O 3 0 10 6. 66

• 955 5 3 2 3 107 . 54

• 945 \ 4 3 2 109. 16

• 938 4. 4 1 1 1 0. 46

• 936 2 4 1 3 1 10.74

• 9 29 1 5 3 1 1 12. 08

• ^d. f c 5

->c. c. IIP- "^A .912 1 0 0 4 1 1 5.26

.903 1 6 2 1 117.04

.902 1 5 0 3 117. 32

. 894 2 6 1 2 1 19. 06

.89 1 1 7 1 0 1 19.76

Calculated Pattern (Integrated)

d(A) I hkX. 26 (°) „ A = 1.540598A

O • f ^ 6 1 0 0 13.16

T C £3 O 1 5 1 1 0 22 .89

J • OO 1 1 2 0 0 26. 49

2.206 9 1 0 1 27.80

2. ess 100 1 1 1 3 3.69

2.54 1 60 2 1 0 35. 29

2.47 2 4 0 2 0 1 36. 31

2. 241 25 3 0 0 40.21

2.085 16 2 1 1 43. 36

1 .941 3 2 2 0 46.77

1.909 1 3 0 1 47. 58

1 .865 7 3 1 0 48. 80

1.824 1 4 0 0 2 49. 96

1 .713 3 2 2 1 53. 43

1 .681 3 4 0 0 54.56

1 .660 17 3 1 1 55. 28

1.651 3 1 1 2 55.63

1.542 5 3 2 0 59.92

1.527 1 0 4 0 1 60.61

1.482 20 2 1 2 62.64

1. 467 1 4 1 0 63.34

1 .421 19 3 2 1 6 5.67

1.415 9 3 0 2 65.98

1.361 6 4 1 1 6 8.93

1 .345 5 5 0 0 69.90

1.329 2 2 2 2 70.84

1 .304 4 3 1 2 72.42

1. 294 2 3 3 0 73.08

1 .271 5 4 2 0 74.64

1.26 2 2 5 0 1 75. 26

Calculated Pattern (Integrated)

o d (A) I hkJ. - 0 , V /

t, A = 1.540598A

1 . 236 2 4 0 2 77 .10

1.219 1 3 1 78 . 35

1 . 207 3

c

1 0 79 . 28

1. 200 4 A 2 1 79.88

1. 178 4 o 2 2 81 . 70

1.16 0 6 1 1 3 83.18

1.146 2 1 1 84 . 44

1 • 143 3 0 3 84.70

1.143 1 «A

1 2 84. 73

1 .105 i

Af 3 0 88.37

1. 097 2 2 1 3 89 . 22

1. 082 5

c 0 2 90 .75

1 . 077 2 o 2 0 91 .37

1.058 1 A 3 1 93. 48

1.055 3 o 3 2 9 3. 76

1 A eD 4 tL

1

i. -• moT 4 5 oc 1 ^ 0 • 0 u

1 • u ^ o o 1

r\U 1.019 4 3 1 3 98.27

1.007 4 5 1 2 99. 82

- OA 7 1 0 6 1 1 10 2.60

• ^ O O 3 4 0 3 102. 8T

- Q7 n 1 A 4 0 105.09

.960 2 c 3 0 106 .65

.955 6 -a 2 3 107. 54

. Q^ AM- O 1 4 3 2 109.16

. ^ .3 0 3 4 4 1 1 1 0 . 45

G "a £ 2 4 1 3 1 1 0. 73

.929 1

crO 3 1 I 1 2 .07

.927 3 5 2 2 112. 38

.912 2 0 0 4 1 1 5. 26

.90 3 2 6 2 1 1 17. 03

.902 1 5 0 3 1 17. 32

.89 4 3 6 1 2 1 19.06

.89 0 1 7 1 0 1 19.77

88
Cobalt Plutonium, CoPu

structure

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

with MnUg , from powder data [Ellinger, 1961].

Atom positions

The positions and distributions of MnUg were used [Baenziger et al . , 1950]

Lattice constants

[Poole et a;., 1961, Table 6.1]

a = 10.476 A

c = 5.340 o (published values: a = 10.475, c = 5.340 A)

Volume o 586.1 A^

Density

(calculated) 17.12 g/cm^

Thermal parameters

Isotropic: cobalt, B = 1.0; plutonium, B = 0.75

Scattering factors

Co°, Pu [International Tables, 1962]

Scale factors (integrated intensities)

Y = 2.67 X 10~^

References

Baenziger, N. C, Rundle, R. E. , Snow, A. I., and

Wilson, A. S. (1950). Acta Crystallogr. 3^, 34. Ellinger, F. H. (1961). Th£ Metal Plutonium . World Metallurgical Conference, 1957, (Univ. of

Chicago Press, Chicago) p. 288

International Tables for X-ray Crystallography

III (1962) . (The Kynoch Press, Birmingham,

England), pp. 204, 212.

Poole, D.M. , Bale, M. G. , Mardon, P. G., Marples,

J. A. C. , and Nichols, J. C. (1961). Plutonium

I960 . International Conference on Plutoniiam

Metallurgy, (2nd)t. Cleaver Hume Press, London),

p. 276.

Calculated Pattern (Peak heights)

d(A) I hkl 20 (°) „ X = 1.540598A

7« 41 4 \ 1 0 1 1 .94

3 • 70 2 2 0 24. 02

o • ^ c. p 2 25 . 28

•J * J i o 3 Q 26 .90

2. 670 3 0 0 0 2 33 .54

2,618 5 4 0 0 34.22

2, 552 100 3 2 1 35.14

2,512 1 1 2 35. 72

2 • 469 2 3 3 0 36 . 36

2.378 1 2 0 2 37. 80

2 . 34 2 4 2 0 38 . 40

2, 294 6 4 1 39 . 24

2.166 2 2 2 2 4 1 .-66

2. 079 4 3 1 2 43 .50

Z.055 12 5 1 0 44.04

1 .95 1 2 4 3 1 46. 52

1 . 87 0 5 4 0 2 48.66

1 . 76 1 2 4 2 2 51. 88

1 . 74 6 5 6 0 0 52 . 36

1.639 6 6 1 1 56. 06

1*628 5 1 2 56 .48

1.518 1 7 3 2 3 61 . 00

1 . 48 1 6 5 5 0 6 2. 66

1 . 46 1 7 6 0 2 63.62

1.458 5 4 1 3 63.80

1 . 389 4 7 2 1 67 . 34

1 . 335 3 0 0 4 70.48

1 . 295 5 5 2 72.98

1.238 2 6 1 3 76.98

1 .235 2 6 6 0 77.20

1 - 1 Q «^ 1 * 3 3 J 80 .28

i . 1 D V 1 4 2 4 83 • 24

11.117 1 1 Q 4+ 86 .98

1.111 1 7 6 1 + 87. 76

1. 061 2 6 0 4 93.16

1 .048 2 10 0 0 9 4 . 66

1. 021 1 9 3 2 98.02

1.010 7 8 3 3 99.44

1.002 4 3 2 5 100 .42

.99 2 3 5 5 4 101 .92

. 97 5 3 1 0 0 2 104, 34

.969 3 8 7 1 105.28

. 958 1 7 6 3+ 107.08

89
Cobalt Plutonium, CoPu -(continued)

Calculated Pattern (Integrated)

d(A) I hkJl

A = 1.540598A

7. 41 3 1 1 0 I 1 .94

2.70 1 2 2 0 24. 01

3.52 2 2 1 1 25. 27

3.31 2 3 1 0 26.89

2.670 25 0 0 2 33. 54

2.619 4 4 0 0 54.21

2.552 lOO 3 2 1 35. 13

2. 51 2 2 1 1 2 35.72

2. 469 2 3 3 0 36. 35

2.379 1 2 0 2 37. 79

2.343 6 4 2 0 38 .40

2. 294 6 4 1 1 39. 24

2. 166 2 2 2 2 41 .67

2. 079 4 3 1 2 43.50

2.055 13 5 1 0 44. 04

l.gSO 2 4 3 1 46.52

1.870 5 4 0 2 48 . 66

1 .761 2 4 2 2 51.88

1.746 6 6 0 0 52.36

1 .639 6 6 1 1 56. 06

1 . 628 8 5 1 2 56. 47

1 .522 1 4 4 2 60. 82

1.518 19 3 2 3 6 1.00

1.482 7 5 5 0 62.66

1. 461 8 6 0 2 63.62

1 . 458 1 4 1 3 6 3. 79

1.389 5 7 2 1 67. 34

1 .335 3 0 0 4 70. 48

1. 295 lO 5 5 2 72 .97

1. 238 2 6 1 3 76.98

1 .235 1 6 6 0 77.21

1. 195 13 8 3 1 80.27

1 . 160 1 4 2 4 83. 23

1.121 1 6 6 2 86.85

1.119 3 5 1 4 86.96

1.119 2 7 2 3 87 .00

1. 061 2 6 0 4 93. 16

1 .048 2 10 0 0 94. 66

1 9

-] 2 98.03

1.010 8 8 3 3 99.43

1 .002 5 3 2 5 100 .43

.992 4 5 5 4 101.92

.97 5 3 10 0 2 104.35

. 969 4 8 7 1 105.28
Cobalt Plutonium, Co^Pu

structure

Cubic, Fd3m (227), Z = 8, isostructural with

CU2Mg, from powder data [Ellinger, 1961]. Their

sample was described as plutonium-rich.

Atom positions

8(a) 8 Plutonium

16(d) 16 cobalt _

The origin was taken at 43m.

Lattice constant

a = 7.081 A [Ellinger, 1961].

Volume o 355.1 a3

Density

(calculated) 13.462 g/cm^

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co° [Cromer and Mann, 1968]

Pu° [International Tables, 1974]

Scale factor (integrated intensities)

Y = 1.370 X 10~^

References

Cromer, D.T. and Mann, J.B. (1968). Acta Crystallogr. A24 , 321.

Ellinger, F. H. (1961). In The Metal Plutonium , (Univ. of Chicago Press, Chicago) . World Metallurgical Conference, 1957 (edited by Coffinberry,

A. S. and Miner, W. N.) p. 288.

International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham, Eng.)

p. 101.

Calculated Pattern (Peak heights)

d (A) I iikZ 20 (°) o X = 1.540598A

4 « 08 45 1 1 21. 74

2 • 504 90 2 2 0 35. 84

2, 135 100 3 42.30

2*044 1

0

2 2 2 44. 28

1.771 5 4 0 0 51 .58

1 .624 10 3 3 1 56.62

1.446 25 4 2 2 64 . 40

1.363 25 5 1 I + 68 . 84

1.252 1 5 4 4 0 75.96

1.197 5 5 3 1 80. 12

1. 120 1 0 6 2 0 86. 94

1.080 5 5 3 3 91.02

1 .067 1 6 2 2 92. 38

1. 022 I 4 4 4 97.82

.99 1 5 7 1 14- 101.96

.946 1 0 6 4 2 109.00

.922 15 7 3 1 + 113.36

.885 5 8 0 0 120.98

.865 1 7 3 3 125.86

.834 5 8 2 2 + 134.76

Calculated It d L, 1 i (Integrated)

d(A) I hkl 20(°) „ X = 1.540598A

4.09 40 1 I 1 21 .72

2.504 85 2 2 0 35.84

2. 135 100 3 1 1 42.30

2.044 10 2 2 2 44.28

1.770 5 4 0 0 51 .59

1.624 10 3 3 1 56.61

1.445 30 4 2 2 64.41

1.363 20 5 1 1 68.84

1 .363 5 3 3 3 68.84

1.252 20 4 4 0 75.96

1. 197 S 5 3 1 80.12

1. 120 10 6 2 0 86.95

1.080 10 5 3 3 91.02

1.068 1 6 2 2 92.37

1.022 1 4 4 4 97.82

.992 1 7 1 1 1 01 .95

.992 1 5 5 1 101.95

.946 15 6 4 2 108.99

.922 15 7 3 1 1 13.35

.922 5 S 5 3 1 13.35

.885 5 8 0 0 1 Z <y, 98

.865 1 7 3 3 125.86

.835 10 8 2 2 134.76

.835 5 6 6 0 134,76

.818 IS 7 5 1 14<».81

I

91
Cobalt Plutonium, Co^Pu

S "t" yi 1 n yp Calculated iraT-tern (Peak heights)

Hexagonal, R3m (166) , Z = 9, isostructural with o NisPu, from powder data [Poole et al. , 1961]

.

d(A) I hkX. 20(°) „ X = 1.540598A

Atom positions

The positions assumed were those refined for

NisPu [Cromer and Olseri, 1959]

.

d. 14 8 AU 0 3 10 .86

Lattice constants [Poole et al. , 1961] 4.26 35 1 0 1 20. 82

a = 5.003 A 4.07 14 0 0 6 21.82

c = 24.42 3. 531 5 \ 0 4 25.20

3.24 1 2 0 1 5 27.50

Volume ° n 529.3 A^ 2.717 65 \ 0 7 32.94

2.501 80 I 1 0 35. 88

Density 2.495 85 0 1 8 35.96

(calculated) 11.82 g/cm^ 2.391 2 1 1 3 37.58

2. 157 35 0 2 1 41.84

Thermal parameters

Isotropic values were used from Cromer and Olsen 2.131 100 I 1 6 42.38

[1959] , with their data for nickel applied to 2. 041 10 0 2 4 44.34

the cobalt atoms here. 2.035 13 0 0 1 2 44.48

1.975 14 0 1 1 1 + 45.90

Scattering factors 1 . 839 D 1 1 9+ 49.52

Co", Pu" [International Tables, 1962 j, corrected

for anomalous dispersion [Cromer and Olsen, 1.767 4 2 0 8 51 .70

1959]

.

1.723 2 1 0 1 3 53. 10

1 .634 4 2 1 1 56.26

Scale factor (integrated intensities) 1.628 5 0 0 15 56 .48

Y = 0.369 X 1G~^ 1.618 10 0 1 14 56. 86

References 1.581 1 2 1 4 58 .30

Cromer, D. T. and Olsen, C. E. (1959). Acta Cryst- 1.57 8 2 1 1 12 58.42

allogr. 12, 589. 1.48 2 15 2 1 7 62.62

International Tables for X—ray Crystallography, 1 .444 17 1 2 8+ 64. 50

III, (The Kynoch Press, Birminghain, England), 1.419 7 0 2 13 65.74

pp. 202,204.

Poole, D. M. , Bale, M. G. , Harden, P. G. , Marples, 1.364 12 1 1 15 6 8.74

J. A. C, and Nichols, J. L. (1961). In Pluto- 1.361 25 3 0 6+ 68 .94

nium, 1950 (Cleaver Hume Press, London) . Inter- 1. 359 18 2 0 1 4 69. 08

national Conference on Plutoniiom Metallurgy, 1.318 4 1 2 1 1 71 . 54

(2nd). Edited by Grison, E. , Lord, W. B. H. , and 1 . 2749 1 0 3 9 + 74 . 34

Fowler, R. D. , p. 257.

1 . 25t>6 13 2 2 0 76.04

1. 2344 1 2 1 13 77 .22

1. 2001 2 1 3 1 79. 86

1 .1971 4 2 0 17 80.10

1.1 939 8 I 2 14 8 0. 36

1. 1753 2 0 1 20 81 .90

1 . 1630 1 0 0 21 82.96

I. 1361 6 1 3 7 85 .38

1.1182 4 3 1 8 87, 08

1.11 54 3 2 1 16 87 . 36

1. 1053 1 0 2 19 88.36

1.08 20 3 4 0 1 90.78

I . 08 04 5 3 0 15+ 90 .96

1 . 0754 2 1 0 22 9 1 . 50

1 .0656 4 2 2 12 92.58

1. 0569 2 3 1 1 1 93. 58

1. 0545 7 1 1 21 93.86

1 .0208 1 0 4 8 97.98

92
Cobalt Plutonium, Co Pu -(continued)

Calculated Pattern (Integrated)

o a (a; T hk£

8 • 1 4 7 0 0

• 3

11 Au • ooOA

4 • 27 r> A O O 1 0 1 20 • 8 1 4« 08 2

A 1 2 2 1 • 75

4.07 1 2 0 0 6 21*82

3. 533 4 11 0 4 25. 18

J • 1 d. 0 1 5 P 7 A

<c« tit 6 5 1 0 TP O A ^ « r I o

aO 0 0 9 O ^ . TT

7 A \ 1 0 T C= Q T O D . O f 2.495 45 Q 1 8 35. 96

£ • 1 1 1 3

TOf.7 COoV

O ICO A A 0 2 1 At O T

2 • 1 O J

QO oc 0 2A4 O2. TAo4

o 1 "a 1 2 • 1 o 11 A A 1 1 6 *!• AO2 • TOoo 2.127 4 1A 0 10 42.46

^ • V** t 0 2 4 *»A A T T *V . OO

o n "a cr 1 A 1 u 0 0 12 A A AO

1 O Q A I • VO UQo 2 0 5 A 70

Q 1 1 1 A c: QQ D • OT

1.840 2 2 7 49 .49

1 13 *ai D 1 1 9 4t .02

A 2 0 8e 1 T A

11 • TOT 7 CO 2 0 13 C T 1 A o o • 1 u

t ATA oc 1 1 CDOA O CC • 2 O

1.628 4

AV 0 15 56.48

1 A 1 Q 1 • O 1 O 1 1 0 1 14 CooA . ODOA

1 • OO 2 1 2 1 4

t C T Q 1

1 1 12 58.41

1 A a o 1 o 2 1 7 O 2 . D 1

1 .444 1 1 0 0 64.47

1 A A ^ 1 A 1 4 1 2 8 64 . 52

1 • 44 0 1 1 0 16 64. 70

1 • 4 1 9 8

AV 2 13 65.74

1 2 X 1 1 5 6 8. 74

1.36 1 10 AV 3 6 68.94

I • OO 1 1 0 3 0 6 6 8. 94

1 TA A 1 2 1 1 0 63 . 99

11 •

-aODcr oV 0 14 69 .08

X • 3 1 8 L 2 1 1 71. 54

U2508 17 2 0 76. 03

X • 2344 1 2 1 1 3 77.22

1 1 A A 2 1 3 1 79 .85

1 1 tfn T O 1 • 1 V 7 2 3 p 0 17 80 . 09

1 t n c: A 1 • I V OD 2 p 2 6 80 . 23

1 • 1939 7 X 2 14 80. 36

1

i. •

1I 7r O ^^ c. 0 1 20 8 1.91

1. 16 29 2 0 0 21 82.97

1 .1362 7 3 7 85. 37

1 . 1359 1 2 2 9 85. 40

1 . 1 1 82 6 3 I 8 87 .09

Calculated Pattern (Integrated)

o d (A) I hk£ 20(°) „ = 1. 540598A

1*11 1 A*N • L 1 OO 1 2 1 16 87 . 25

A1 • 1X

r>v/ 3 A'f 1 0 2 19 88 . 35

1 - (^fi P 1 X . U O £ X 4 0 1 90 .77

1.08 04 ~yO 0 1 5 90 .96

1 .0804 3 0 3 15 90 .96

1 - fvy c^T i . u f oo 2 1

f\0 9 1 .51

1 . 0665 1 4 0 4 92 .48

1.0656 5 2 2 12 92 .59

1. 0568 2 3 1 1 1 93 . 59

1 . 0545 8 1 1 21 93 .86

1.0208 I 0 4 8 97 .98

1. 01 23 1 1 3 1 3 99 .10

93
Cobalt Plutonium, Co,_Pu,

17 i

Structure

Hexagonal, P63/mmc (194), Z = 2, isostructural

with Nii7Th2, from powder data [Ellinger, 1961].

Bouchet et al. [1965] determined positions for

C017H02, a similar isostructural compound.

Atom positions

From considerations of atomic size, the positions

for C017H02 were used.

6(g) 6 cobalt (1)

12(j) 12 cobalt(2)

12(k) 12 cobaltO)

4(f) 4 cobalt(4)

2(b) 2 plutonium(l)

2 (d) 2 Plutonium (2)

Lattice constants

a = 8.325 A

c = 8.104 [Ellinger, 1961]

Volume o 486.4 A^

Density

(calculated) 10.145 g/cm^

Thermal parameters

Isotropic: cobalt B = 0.6; plutonium B = 0.5.

Scattering factors

Co° [International Tables, 1962]

Pu° [International Tables, 1974]

Scale factor (integrated intensities)

Y = 0.399 X 10~^

References

Bouchet, G.

,

Schweizer, J. 262, 12 27. Ellinger, F. H,

Laforest, J., Lemaire, R. , and

(1966). C. R. Acad. Sci. Ser. B,

(1961). In The Metal Plutonium

(Univ. of Chicago Press, Chicago) . World Metallurgical Conference, 1957 (edited by Coffinberry,

A. S. and Miner, W. N.) p. 288.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham, Eng.)

p. 204.

International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham, Eng.)

p. 101.

Calculated Pattern (Peak heights)

0 d(A) I hk2. 20 (°) 0 \ = 1. 540598A _

7.20 2 1 1 0 0 12.28

5.381 16 I 0 1 16.46

4. 160 19 1 1 0 21. 34

4.052 8 0 0 2 21. 92

3. 604 2 2 0 0 24 . 68

3.531 6 1 0 2 25.20

3.293 12 2 0 1 27. 06

2.903 60 1 1 2 30 . "^8 2.725 2 2 1 0 32. 84

2. 693 7 2 0 2 3 3. 24

2.583 13 2 1 1 34.70

2.529 11 1 0 3 35.46

2. 403 45 3 0 0 37.40

2. 261 6 2 1 2 39 . 84

2.161 25 2 0 3 41. 75

2. 081 55 2 2 0 43.44

2.067 100 3 0 2 43. 76

2.026 25 0 0 4 44 . 70

1 .95 1 2 1 0 4 46. 52

1 .942 1 3 1 I 4 6.74

1.919 14 2 1 3 47. 34

1 .851 4 2 2 2 49. 18

1.793 1 3 1 2 50.88

1 .766 3 2 0 4 51.72

1 .626 4 2 1 4 56 . 56

1.621 7 3 2 1 56 .76

1.607 3 3 1 3 57. 28

1 .581 3 1 0 5 58 . 30

1. 573 4 4 1 0 58.64

1 . 549 10 3 0 4 59 . 64

1 .531 3 3 2 2 60 .40

1 .499 2 4 0 3 6 1.84

1 .478 1 2 0 5 52 . 82

1. 467 15 4 1 2 0 3 . 30

1 . 452 15 2 2 4 64.10

1 .423 1 3 1 4 65.54

1.420 2 5 0 1 65.72

1.41 1 7 3 2 3 66 . 20

1.393 5 2 1 5 57 .14

1 . 388 6 3 3 0 67 • 44

1 .359 1 5 0 2 69 .08

1.351 1 0 0 6 69.54

1 .344 1 4 2 1 1.313 15 3 3 2 f I m OO

1 . 29 1 1 4 c. C. ^' ~3 OA J m ^H1 .285 6 1 I 6 73 •se 1.281 5 3 2 4 73.90

1 .278 3 5 1 1 74» 10

1 .272 3 5 0 3 74.5*

1 .259 1 3 1 5 T5.44

94
Cobalt Plutonium, Co^^Pu^ - (Continued)

Calculated Pattern (Peak heights)

d{A) I hkH 20(°) „ A = 1. 540598A ,

1 - ? "7 1 • ^ O O

1

i 5 1I If* j\j

1 • ^ 1 o 4 p -a 7R1 . o r\ p 1 5 £.D Q 7 9.74

1*1 * • I 77f f

1 T X O a Q g

1 • 168 3 5 1 3 82.56

1 - 1 R A 4 3 2 5 83 . 42

A1-1• X •> ^ 3 5 2 83 . 70

1 • I 4 5 3 3 3 4 84 .58

1*131 I 4 2 4 8 5. 90

1.110 6 5 2 2 87.86

1 2 n 7 o o • oo

1 • 09 1 5 1 4 89 • 82

1i .• 077 W r f 11 o Q 5 ^ X • «J w 5 4 4 Q 95 • 50

1 .033 10 0 4 96. 38

1 . 02 5 4 g 97 . 46

1.018 6 1 3 9 8. 28

1.013 3 0 0 3 99 • 0 0 1.012 3 5 1 5 99 .18

.992 1 2 1 1 01 .84

. 984 1 1 ao

. 97 1 \ 6 2 2 10 5. 04

. 96 8 7 3 3 10 5. 48

.962 5 3 -a 1X fto - "^A. . .955 1 7 1 0 1 07.54

.938 4 6 2 3 110. 48

. 93 3 4 3 0 3 1X

1X1X .. p^ p£

..929 7 1 2 111. 94

.92 6 5 4 4 4 112. 64

.918 1 5 3 4 114.08

.917 5 4 X X *T . &

• 911 5 2 2 3 1 15.50

.90 8 ao tic:. QQ

« 898 1 g A g

.897 1 o 2 4 1 1 8. 44

.894 1 1 0 9 119.10

.886 8 6 3 2 120.70

. 882 2 4 2 7 121 .64

.878 5 5 2 6 122.74

.873 2 5 4 3 123.74

.869 2 5 3 5 124.78

Calculated Pattern (Integrated)

o d (A) I hkS, 20(°) „ \ = 1. 540598A

7.210 I

J 0 Q 1 P - P7

5. 387 13 1 Q

1X 1 o • *+ 4.1 63 17

1 nw PI- "^"^ 4.052 7 Q p PI- QP

3. 605 2 2 0 0 24.68

3. 532 6

1X g p PR 1 Q

3. 294 11 2 Q \ P7 - rm 2.903 60 1 2 30 . 77

2. 72 5

1 2 11 Q -a p ^ Q A o ^ . o •+ 2. 693 6 2 0 2 33. 24

2.583 13 2 \ J 34 ,70

2. 530 11 1 0 3 35 . 46

2. 403 45 3 0 Q 37 . 39

2 . 26 1 0 2 2 39 .83

2. 162 25 2 0 3 41 .75

2.081 c c 55 2 2 Q 4 3.45

2. 067 100 3 0 2 4 3. "^6 2.026 25 0 A tl-tL *f . AOo ^

1 .950 oZ Q 4 A - ^p

1.941 1 3 1 1 46 .75

1 .91 8 15 2 1X a

1 . 851 5 2 P p 49 .17

1 . 79 3 1

1X p "J . 0 0

1 . 766 3 2 Q R 1 - 7 P

1 .654 I 3 2 0 55.51

1.626 J 2 11 4 *^ft - =\ft

1 • 6? 1 6

a p 1X 30 . f 0

1 . 607 3

"a 1 a c^7 P A

1 . 5ft 1 1 . -.JO X 3

X u

c Q "art 0 0 • 0 U

1 .573 4 4 1 0 58.63

1 . 549 11 3

c=;q - ft

i

1 « 53 I 3 a 2 p 6 0. 40

1 . 499 2 a ft01.00 1 A

1 . 478 1 c3 ftp A

1

0 ^ . 0 X 1.467 17 4 1 2 63. 37

I e 3 ^

17 p p A'f ft A Q

X . ^ ^ O 1

-aO 1 Dt5 . OH1 _ A p n X • t V/ 2

fi 1 ft0 0 • 70f ^

1 . 4. 1 1 X . ^ X X 8 a oc. ao ft ft PA

1.39 3

5 2 1 5 67. 14

1 . 388 6 3 3 Q 67 • 44

1 . 35 8

1 5 Q 2 ftQ - rtQ 1.351 1 0 0 69 . 54

1 . 344 1 4 p 1X ft Q . Oft

1 .313 17 3 3 2 71.86

1 . 29

1

1 4 2 2 73. 23

1.285 6

1 1 6 73.68

1 .28 1 2 3 2 4 73.91

I .279 3 5 1 I 74.09

1.272 3 5 0 3 74.54
Cobalt Plutonium, Co^^Pu^ - (Continued)

Calculated Pattern (Integrated)

0 a lA; T 2e(°) o X = 1.540598A

1.259 2 3 5 r O • *r •+

1 .233 I 5 X oc T' 7f -• 1.217 5 4 c.

-a

r O • O f

1 .202 14 6 0 0 79.74

1 . 177 1 6 3 0 6 81.72

1.175 1 5 Q 4 81. 95

1.168 4 5 3 8 2.55

I. 158 4 3 2 5 83 . 43

1. 154 2 5 2 0 83. 71

1. 145 3 3 3 4 84. 58

1.131 1 4 2 4 85. 89

1.110 7 5 2 2 87 . 86

1 .102 2 2 0 7 8 8. 67

1.091 1 5 1 4 89.82

1 .077 2 5 0 5 91.29

1 .041 6 4 4 0 95. 50

1 .034 12 6 0 96 . 37

1 .025 8 4 1 6 97 . 47

1.022 1 5 3 1 97 .86

1.018 1 6 1 3 98. 30

1.013 3 0 0 3 99 .00

1.012 3 5 1i 5 QQ • 1 A .998 1 5 3 2

.992 1 6 2 1 101.85

.984 1 1 1 8 103.00

.971 1 6 2 2 1 05 • 04

.968 8 3 3 6 1 0 5 • 48

.96 2 3 5 3 3 1 06. 34

.955 2 7 1 0 107.54

. 938 5 6 2 3 110.48

.933 5 3 \3 Oo 111

.929 7 7

1

1

111I11 .. Q^7 At .926 7 4 A 11^. 1 1 O C A Oh- .918 1 5 3 4 1 14 .07

.917 1 5 4 1 114.25

.91 1 7 2 &

oo

11

11 CO a AO*f V

.910 1 6

11c; 11^ X 1 O . AQ07

.908 3 6

aO Q

.898 1 6 0 6 113.19

.897 1 6 2 4 1 18.44

.894 1 1 0 9 119. 11

.88 6 1 1 6 3 2 120.70

.882 2 4 2 7 121.65

.878 7 5 2 6 122.75

.876 1 7 2 1 123.21

.874 3 5 4 3 1 23.73

. 869 3 5 3 5 124.78

96
Cobalt praseodymium, Co^Pr

structure Calculated Pattern (Peak heights)

Cubic, Fd3m (227), Z = 8, is' structural with 0 Cu2Mg, from powder data [Harris et al. , 1965]. d(A) I hkJ!- 20(°) 0 A = 1.540598A

Atom positions

8(a) 8 praseodymium 4.215 10 1 1 1 21 .06

16(d) 16 cobalt 2.583 65 2 2 0 34.70

2.203 100 3 1 1 40.94

Lattice const§nt 2.109 15 2 2 2 42.84

a = 7.3063 A 1.676 1 3 3 1 54.72

(published value, 7.2911 kX [Harris et al. , 1965] )

.

1.4913 15 4 2 2 62.20

1.4060 25 5 1 1* 66.44

Volume 0 1.2917 15 4 4 0 73.22

390.0 A^ 1.2350 1 5 3 1 77. 18

1. 1552 5 6 2 0 83.64

Density

(calculated) 8.814 g/cm^ 1. 1141 5 5 3 3 87.48

1.1015 5 6 2 2 88.74

Thermal parameters 1.0231 1 7 1 1 + 97.68

Isotropic: overall B = 1.0 .9763 5 6 4 2 104.18

.9512 10 7 3 1 + 108. 16

Scattering factors

Co° [Cromer and Mann, 1968] .9133 1 8 0 0 1 15.00

Pr" [International Tables, 1974] .8610 5 3 2 2+ 126.92

.8437 10 7 5 1 + 131.86

Scale factor (integrated intnesitxes) .8381 1 6 2 1 33.60

Y = 0.575 X 10~3 .8020 1 7 5 3+ 147,68

References

Cromer, D.T. and Mann, J.B. (1968). Acta Crystal- Calculated Pattern (Integrated)

logr. A24, 321.

Harris, I. R. , Mansey, R. C, and Raynor, G. V. d(A) I hkJl 20(°) „ (1965). J. Less-Common Metals 9, 270. A = 1.540598A

International Tables for X-ray Crystallography,

IV (1974). (The Kynoch Press, Birmingham, Eng.)

p. 100. 4.218 10 1 1 1 21.04

2.583 60 2 2 0 34.70

2.203 100 3 1 1 40.93

2. 109 15 2 2 2 42.84

1.676 1 3 3 1 54.72

1.4914 20 4 2 2 62.20

1 .4061 20 5 1 1 66.44

1.4061 5 3 3 3 66.44

1.2916 20 4 0 73.22

1.2350 1 5 3 1 77.18

1.1552 5 6 2 0 83.64

1.1142 10 5 3 3 87.47

1.1015 5 6 2 2 88.75

.9763 10 6 4 2 104.18

.9512 10 7 3 1 103.16

.9512 5 5 5 3 103.16

.9133 5 8 0 0 115.01

.861

1

1 6 6 0 126.91

.861 1 5 8 2 2 126.91

.8437 1 0 7 5 1 131 .86

.8437 1 5 5 5 131 .86

.8381 5 6 6 2 1 33.59

.8020 1 7 5 3 147.69

.8020 1 9 1 1 147.69

97
Cobalt rhodium sulfide, COoRhS

structure Calculated Pattern (Peak heights)

Cubic, Fm3m (225) , Z = 4 , tt phase, isostructural

with CogSg , from powder data [Knop, 1962]. d(A) I hk£ 20 C)

Atom positions [Pearson, 1967]

X = 1.540598A

32(f) 32 cobalt 8(c) 8 sulfur

4(b) 4 rhodium 24(e) 24 sulfur 5.757 7 1 1 1 15.38

4.985 12 2 0 0 17.78

Lattice constant — . 3 c u 2 c. f\U icO . 24

a = 9.978(2) A ^ 3.008 100 3 1 1 29.68

ipuDiisnea value, a — y.y//(2; A, tKnop, 1952J

)

2.881 10 c. 2 2 31 .02

Volume o 2.494 3 4 0 0 35.98

993.4 A^ 2. 288 5 3 3 1 39.34

2.23 1 7 4 2 0 40 • 40

Density 2. 037 4 4 2 2 44.44

(calculated) 5.555 g/cm^ 1 .920 30 5 1 1 + 47.30

Thermal parameters 1.763 75 4 4 0 51 .80

Isotropic: cobalt, B = 0.5; rhodium, B = 0.4; 1,6 86 1 5 3 1 54.36

sulfur, B = 0.7 1 .663 2 4 4 2 + 55. 18

1 .577 2 6 2 0 58.46

Scattering factors 1 .522 9 5 3 3 60.82

n n n Co'', Rh", S" [International tables, 1962]

1. 504 2 6 2 2 61 .60

Scale factors (integrated intensities) 1.3334 2 6 4 2 70 .58

Y = 0.413 X 10~^ 1 .2990 14 7 3 1 + 72.74

1.2473 9 8 0 0 76. 28

References 1.2190 1 7 3 3 7'8.38

International Tables for X-ray Crystallography III

(1962). (The Kynoch Press, Birmingham, England). 1.2100 1 6 4 4+ 79.08

pp. 202, 204, 210. 1 .1760 1 8 2 2+ 81 . 84

Knop, D. (1962). Chem. Ind. London, April 21, J 7 o o . ^ ^

p. 739. 1 . 1446 1 6 6 2 84.60

Pearson, W. B. (1967). Handbook of Lattice 1.0886 1 Oo 4 2 90. 08

Spacings and Structures of Metals and Alloys,

v,2_, (Pergamon Press, N.Y.) , pp. 204, 807. 1 .0460 5 9 3 1 94 .86

1 . 0 1 83 18 8 4 4 98.30

• ^ ' o o i 8 u ^ — .9646 6 9 5 1 + 105.98

,9601 1

f c\ 1 u 2 2 + 106 .70

.9264 1 10 4 0+ 112.50

. 8997 3 11 1 1 + 1 17 .78

.8819 7 8 8 0 121.72

.8463 4 9 7 3+ 131 .06

. 8433 1 10 6 2 131 .96

.8093 1 10 6 4 + 144.28

.8015 6 9 7 5+ 147 .94

.7888 14 12 4 0 155.12

,7792 1 8 8 6+ 162.70

98
Cobalt rhodium sulfide, COgRhSg- (continued)

Calculated Pattern (Integrated)

d(A) I hkJi, 2e(°) „

\ = 1.540598A

5 •Tei 6 I 1 1 15. 37

4 #989 1 1 £. 0 0 If. 76

3 •528 1 1 c. 2 0 25.22

3.008 100 ao 1 1 29 .67

2.880 10 2 2 2 31 . 02

2.4-94 3 4 0 0 30 . y r 2 . 289 5

-ao 3 1 39 .33

2 . 23 1 f 4 2 0 4 0.39

2.037 4

A

H- 2 2 44.44

1.920 30 C 1 1 47.30

1 .920 8 3 3 3 47, 30

1 . 764 8 5

/ A*# r\u

cD 11 . 70f v

1 . 687 1 D 3 1 54.35

1 .663 1 0 0 55.19

1.663 2

A*f 4 2 55. 19

1 . 578 2 6 2

Au

C Q ft CZ

11 . coo o2 2 1 1 c -30 3 Art Q "3

1 .504 2 D

0 D 1 • 0 1

1 .4402 1 4 4 64«67

1.3972 1 f 1 1 66.91

1 • oao r 1 6 4 f\\j 0 f • DO

1 T "a ^ A *+ 7/1 * c:q

11 • OOtwuQ A 1 1 7r "a 1

1 .2990 7 5 3 72.74

1.2472 1 1 o 0 0 76.28

1 O 1 Q n X • £.1 r^U 1 7

-a "3

1 A•t t 7Q Oft

1 1 c o o OO r t1 1 .1522 2

c 5 5 83.91

1. 1446 1 6 2 84.60

1 /I £3 <1 -7 1 . U c <j r 1 8 4 VO . U f

1 . 0**-00 f Q 3 1

r^ A OA

1.01 04 Q0 y 0 . oo .9784 1 6 2 103.87

.9646 6 5 1 105.99

.96 46 2 7

-7

r 3 10 5. 99

• 9264 1

1 A 1 u

A*^ 0 11^. SO

.9109 1

1 n 4

0 1lie1 0 ./i4ya .8997 2 1 i 1 1 1 17.78

.8997 2 7r 7 5 1 17 .78

.88 19 1 1 8 8 0 1 2 1 * 72

. 87 1

8

1 1

1

3 1 1 .10

. 84 63 2 1

1

3 3 131. 06

. 8463 5 9 7 3 131. 06

.8433 1 6 2 131 .97

. 8093 2 10 6 4 144 .27

.8015 7 1 1 5 3 147.94

.8015 9 9 7 5 147 .94

.7888 45 12 4 0 155. 11

.7792 2 8 8 6 162.71

.7792 2 12 4 2 162.71

99
Cobalt ruthenium sulfide, COgRuSg

structure

Ciibic, FmSm (225), Z = 4, it phase, isostructural

with CogSg, from powder data [Knop, 1962].

Atom positions [Pearson, 1967]

.

32(f) 32 cobalt 8(c) 8 sulfiir

4(b) 4 ruthenium 24(e) 24 sulfur

Lattice constant [Knop, 1962] a = 9.945(2)A

(published value, a = 9.944(2) A)

Volume J, 983.6 A^

Density

(calculated) 5.599 g/cm^

Thermal parameters

Isotropic: cobalt, B = 0.5; ruthenivun, B = 0.4;

sulfur, B = 0.7

Scattering factors

Co°, Ru°, S° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 0.409 X 10 ^

References

International Tables for X-ray Crystallography III

(1962). (The Kynoch Press, Birmingham, England)

pp. 202, 204, 210.

Knop, 0. (1962). Chem. Ind. London, April 21,

p. 739.

Pearson, W.B. (1967). Handbook of Lattice Spacings

and Structures of Metals and Alloys , V.2, (Perg- amon Press, N.Y.). pp. 204, 808.

Calculated Pattern (Peak heights)

d(A) I hk2. A

20 (°) = 1.5405S

5.734 8 1 I I 15.44

4.968 12 2 0 0 17 .84

O 1 o X 1 O£L c.

r\\j ^ O • -^^^ 2.998 100 3 1 1 29 .78

2.870 10 2 2 2 31 . 14

2.486 3 4 0 0 36.10

2.282 5 3 3 1 39.46

£ • ^ ^ o o 4 0

2.030 4 4 2 2 44.60

1.914X 30 5 1 1 + 47 .46

1 .7578 75 4 4 0 51.98

1.6812 1 5 3 1 54.54

1 . OD ' r d. •f 4

c a Q o o • oo

1 .5726 2 6 2 0 58.66

1.5164 9 5 3 3 61 .06

1.4991 2 6 2 2 61 .84

1. 3291 2 6 4 2 70.84

a~j 1 ~

1 .2431 9 8 0 0 76 .58

1.2149 1 7 3 3 78.70

1.2059 1 6 4 4+ 79.40

1.1720 1 8 2 2+ 82. 18

1 • 1 ** C3 O r "7

f 5 84 . 26

1 .1408 1 6 6 2 84.94

1 .0850 1 8 4 2 90.46

1.04 25 5 9 3 1 95.28

1.0150 19 8 4 4 98.74

. V r ^ 1

1 ao o 104. 36

.9614 6 9 5 1 + 106.50

.9570 1 10 2 2 + 107 .20

.9233 1 10 4 0+ 1 13.08

. 8967 3 11 1 1 + 118.42

.8790 7 8 8 0 1 2 2 . 40

.8435 4 9 7 3+ 131 .90

.8405 1 10 6 2 132.82

.8067 1 10 6 4+ 145. 46

.7988 6 9 7 5+ 149.30

.7662 14 12 4 0 1 56.90

100
Cobalt ruthenium sulfide, COgRuSg - (continued)

Calculated (Integrated)

0 d(A) I 2e(») „ X = 1.540598A

5.74 2 7 1 1 1

11 9

4.973 1 0 2 0 0 17. 82

3.516 1

1

2 2 0 25..31

2.999 100 3 1 1 29. 77

2 .871 10 2 2 2 31

.

. 13

2. 486 3 4 V U » 1 u

2. 282 6 3 3 1 39 .46

2.224 7 4 2 0 40..53

2.030 4 4 2 2 44,.60

1 . 9 1 39 30 5 1 1 47. 47

1 .9139 8 3 3 o-J A "T

1. 7580 85 4 4 0 51 ,97

1 .681

0

1 5 3 1 54 .55

1 .6575 1 6 0 0 55 .39

1.6575 2 4 4 2 55..39

1 .5724 2 6

O u . oo

1 .5166 1 1 5 3 3 61 . 05

1 .4993 2 6 2 2 61 .83

1.4354 1 4 4 4 64 • 91

1.3926 1 7 1 1- 67 .17

1 .3290 2 6 ^ o 70

.

. o ^ 1.2947 1

1

7 3 I 73 .02

1.2947 7 5 5 3 73..02

1 .2431 12 8 0 0 76..58

1. 2150 1 7 3 3 78 .69

1 .20 60 1 6

A•f A*f 7Q

1 • 1 4 83 8 7 5 1 84 .26

1. 1483 2 5 5 5 84..26

1.1408 1 6 6 2 84 .95

1. 0851 1 8 4 2 90..45

1 .0425 6 9 o 1 7 9 9 ^ f

1 .0150 25 8 4 4 98.. 74

.97 52 1 8 6 2 104 ,35

.9614 2 7 7 3 106..49

.9614 6 9 5 1 106 .49

.9234 1 10 4 u 1 1 <3 < 0 r .90 79 I 10 4 2 116 . 10

. 89 67 2 1 1 1 1 lis .42

.8967 2 7 7 5 118.k42

.8790 1 1 8 8 0 122 .40

.8689 1 1 1 3 1 124 .88

.8435 6 9 7 3 131 .90

. 84 35 2 1

1

3 3 131 .90

.8405 1 10 6 2 132. 83

.8066 2 10 6 4 145..47

.7988 9 9 7 5 149 .30

.7988 7 1

1

5 3 149..30

.7862 47 12 4 0 156 .90

101
Cobalt tantalum silicide, Co^gTagSi^

structure Calculated Pattern (Peak heights)

Cubic, Fin3m (225), Z = 4, isostructural with o CujgMggSiy, from powder data [Spiegel et al.

,

d(A) I hki 20(°) „ 1963]. Kuz'ma et al. [1964] determined posi- \ = 1.540598A

tions for CoigNbgSiy, a similar isostructural

compound

.

6.458 25 1 : 1 13.70

Atom positions 5.597 8 2 0 0 15. 82

From considerations of atomic size, the positions 3.959 1 2 2 0 22 .44

of CoigNbgSiy were preferred. 3. 232 40 2 2 2 27.58

32(f) 32 cobalt (1) 2.800 2 4 0 0 31 .94

32(f) 32 cobalt (2) 4(b) 4 silicon (1) 2. 569 30 3 3 1 34.90

24(d) 24 silicon (2) 2.504 6 4 2 0 35. 84

24(e) 24 tantalxim 2. 286 35 4 2 2 39.38

2.155 100 5 1 1 + 41. 88

Lattice const§nt 1.980 45 4 4 0 45.80

a = 11.199 A

(published value, 11.198 A [Spiegel et al.. 1 .893 3 5 3 1 48.02

1963] )

.

1. 86 6 25 6 0 0 48.76

1 .568 12 5 5 1 58 . 84

Volume o 1 . 553 4 6 4 0 59 .48

1 1:04. 6 A

3

1.458 8 7 3 14- 63. 78

Density 1.40 0 2 8 0 0 66.78

(calculated) 10.523 g/cm^ 1.368 9 7 3 3 68.52

1.358 2 6 4 4+ 69. 10

Thermal parameters 1.320 20 8 2 2+ 71 ,42

Isotropic: cobalt B = 1.0; silicon B = 1.0; 1 . 29 3 11 5 5 5+ 73.12

tantalum B = 0. 8.

1 .229 4 7 5 3 77.60

Scattering factors 1 .222 9 8 4 2 78.16

Co°, Si", Ta° [International Tables, 1962] 1 . 125 14 9 3 3+ 86. 38

1 .120 2 10 0 0 86.92

Scale factor (integrated intensities) 1. 09 8 3 1 0 2 0+ 89.08

Y = 0.361 X

10~3

1 .083 6 7 T 3+ 90.72

References 1 . 078 3 6 6 6 91 .26

International Tables for X-ray Crystallography, 1 .040 3 10 4 0 95. 60

III (1962). (The Kynoch Press, Birmingham, Eng.), 1 • U 1 u 1 1

11 1 pp. 202, 204, 212. .9785 2 9 7 1 + 1 03. 86

D. S. (1964). J. Struct. Chem. (USSR) S_, 518. .9747 6 8 8 2+ 104.42

Spiegel, F. X., Bardos, D., and Bec)c, P. A. (1963). . 96 04 2 1 0 6 0 1 06 .66

Trans. AIME 227, 575. .9499 1 9 7 3 1 08. 38

.9465 2 10 6 2 1 0 B . 94

• 9332 4 8 8 4+ 1 1 1 .26

.9236 4 1 1 5 1 + 1 13. 02

.9083 5 10 6 4 + 116.00

.8995 1 1 1 5 3 + 1 17.82

.8854 2 12 4 0 12 0. 92

.8745 2 10 8 0 + 123.50

.8640 1 10 8 2 126. 14

.8564 8 1 1 5 5+ 128.18

.8542 5 1 0 6 6 1 28 .78

.8371 8 1 3 3 1 + 133.92

.8349 6 12 6 0 134.62

. 8256 1 12 6 2 1 37 .82

.8190 3 1 3 3 3+ 140. 30

102
Cobalt tantalum silicide, Co^gTagSi^ - (Continued)

Calculated Pattern (Integrated) Calculated Pattern (Integrated)

o d{A) I 20(°) „ A = 1.540598Ao d(A) I hkJl 2G(°) „ A = 1.540598A

6.466 40 11 1 1 1 3 .68 .9332 9 8 8 4 111. 25

5.599 12 2 0 0 15. 81 . 9332 2 1 2 0 0 11 1.26

3.959 2 2 2 0 22 .44 . 9 237 9 1 \ 5 1 113.01

3. 377 1 3 1 1 26. 37 .9237 2 7 7 7 113.01

3 .235 70 2 2 2 27. 57 .9206 1 12 2 0 1 1 3. 60

2.800 4 4 0 0 31.94 .90 84 4 1 2

r>

c. c. 115, 99

2.569 50 3 3 1 34. 89 • 90 84 8 1 0 6 4 115. 99

2.504 10 4 2 0 35. 83 . 89 95 2 \ \ 5 3 117. 82

2.286 60 4 2 2 39. 38 .8854 5 12 4 0 1 30 .93

2.155 100 5 1 1 4 1.88 .8745 2 12 4 2 1 23 . 49

2. 1 55 85 aO 3 3 4 1 .88 . 8745 2 1 0 3 12 3. 49

1 .980 85 4 4 0 45. 80 . 87 45 2 8 8 6 12 3. 49

1 .893 6 5 3 1 48 . 02 . 86 4 0 3 1 0 8 2 126.13

1.866 40 6 0 0 48 .75 .8564 1 5 1 1 5 5 128. 17

1 .866 6 4 4 2 48 . 75 .8564 3 1 1 7 1 128.17

1.616 1 4 4 4 56.92 .8564 5 9 9 3 128. 17

1 .568 25 5 5 1 58. 84 . 8539 7 1 0 6 6 12 8.8''

1 . 553 8 6 4 0 59.47 .8371 1 6 1 3 3 1 133.93

1.458 11 7 3 1 63. 79 .8371 5 1 1 7 3 133.93

1 . 45 8 6 5 5 3 63. 79 .8371 6 9 7 7 1 33. 93

1 . 400 5 8 0 0 66 .77 .8347 9 1 2 6 0 134. 68

1 .368 19 7 3 3 68. 53 . 8256 4 1 2 6 2

1 .358 3 6 4 4 69. 1 1 .8190 8 1 3 3 3 14 0.30

1 .320 19 6 6 0 71.41 .8190 5 9 9 5 140.30

1. 320 25 8 2 2 71.41 .8082 2 8 8 8 144.76

1 .293 10 7 5 1 73.12

1 . 29 3 13 5 5 5 73.12

1 .229 8 7 5 3 77.61

1 .222 18 8 4 2 78.16

1.194 1 6 6 4 80. 37

1.143 1 8 4 4 84.74

1.126 25 9 3 3 86. 37

1.126 2 7 7 1 86. 37

1.126 2 7 5 5 86.37

1.120 3 10 0 0 86.92

1.098 3 8 6 2 89. 09

1 .09 8 3 10 2 0 89 . 09

1. 083 7 7 7 3 90.71

1 .083 6 9 5 1 90.71

1 . 078 7 6 6 6 9 1.26

1.040 5 1 0 4 0 95.60

1.010 J 1 1 1 1 99 .43

.9899 1

J. 8 8 0 10 2. 19

.9785 3 9 7 1 103.86

.9785 1 9 5 5 1 03 .86

.9747 12 8 8 2 104.42

.9747 2 10 4 4 104.42

.9603 5 1 0 6 0 10 6.67

.9499 2 9 7 3 1 08. 38

.9465 6 10 6 2 108.95

103
Cobalt titanium silicide, COi,Ti,Si,

16 6 7

structure

Cubic, FmSm (225), Z = 4, isostructural with

CuxgMggSiy, from powder data [Spiegel et al.,

1963] . Kuz'ma et al. [1964] determined positions for CoigNbgSiy,- a similar isostructural

compound.

Atom positions

From considerations of atomic size, the positions for CoigNbgSiy were preferred.

32(f) 32 cobalt (1)

32(f) 32 cobalt (2) 4 (b) 4 silicon (1)

24(d) 24 silicon (2)

24(e) 24 titanium

Lattice const§nt

a = 11.202 A

(published value, 11.201 A [Spiegel et al.,

1963]

)

Volume ^ 1405.7 A^

Density

(calculated) 6.743 g/cm^

Thermal parameters

Isotropic: overall B = 1.0

Scattering factors

Co°, Si", Ti° [International Tables, 1962]

Scale factor (integrated intensities)

Y = 0.215 X 10 3

References

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham, Eng.)

pp. 202, 204.

Kuz'ma, Yu. B. , Gladyshevs ' kii, E. I., and Byk,

D. S. (1964). J. Struct. Chem. (USSR) 5_, 518.

Spiegel, F. X., Bardos, D. , and Beck, P. A. (1963). Trans. AIME 227, 575.

Calculated Pattern (Peak heights)

o d(A) I hkJ, 20(°) „

6.458 6 1 1 1 13.70

5.597 30 2 0 0 15.82

3.959 3 2 2 0 22.44

3.234 2 2 2 2 27 . 56

2.800 20 4 0 0 31 . 94

2. 5-^0 4 3 3 1 34 .88

2.505 7 4 2 0 35.82

2. 286 20 4 2 2 39. 38

2. 1 55 90 5 1 41.88

1 .980 100 4 4 0 45.78

1 .893 35 5 3 1 48.02

\ .86-' 25 6 0 0 48.74

1.771 7 6 2 0 51 .56

I .70B 15 5 3 3 53 .60

1 . 689 8 6 2 2 54. 28

1 .617 3 4 4 A 56.90

1 .569 2 7 1 1 f 58 . 82

1 .497 1 6 & 2 61 .94

1.459 2 7 3 1 «- 63.76

1 .400 4 8 0 0 66. '6

1 .369 1 7 3 3 68.'=;0 1.359 1 6 4 44- 69 .08

1 .320 14 6 6 04- 71 . 40

1 . 293 9 T 5 14- 73 .10

1 .230 11 7 5 3 + '7.58

1 .222 4 8 4 2 78.14

l.l-'4 6 9 3 1 81 .98

1.143 8 8 4 4 84.72

1.126 17 0 3 3 86. 34

1 . 120 3 8 6 0 86 . 88

1 .083 2 9 5 1

4- 90.68

1 .0"'8 5 6 6 6 91 .22

1.040 1 1 0 4 Of 95.56

1.010 2 1 1 1 1 f 99.40

.9901 4 8 8 0 102. 16

.9-'87 6 9 7 1 * 1 03. 82

.9750 2 8 2 1 04 . 38

.9606 1 8 6 6 1 06. 62

.9501 2 9 7 34- 1 0 8.34

.9468 4 1 0 6 2 108.90

.9335 3 8 8 4 11 1 .22

.0208 1 1 2 2 0 113.56

.9086 1 1 0 6 4 115.94

Q 0 C A J 12 A 0 12 0.88

.8567 5 1 1 5 54- 128.10

.8373 8 13 3 14- 1 33. 86

.8351 7 12 6 0 134.56

.8258 2 1 2 6 2 13^'. 74

.819? 2 9 9 5 1 40. 22

104
Cobalt titanium silicide, Co,gTi^Si^ - (Continued)

Calculated Pattern (Integrated)

d(A) I hkJi, 2e{°) „ X = 1.540598A

6.46T 5 1 1 1 13.68

5. 60

1

25 2 0 0 1 5. 81

3.961 3 2 2 0 22.43

3.23* 2 2 2 2 27.56

2.800 19 4 0 0 31 .93

2.5-^0 4 3 3 1 34 . 88

2.50 5 7 4 2 0 35 . 82

2.287 19 4 2 2 39.37

2.156 45 5 1 1 41 .8-!' 2.156 40 3 3 3 41 .87

1 .980 100 4 4 0 45.78

1 .893 35 5 3 1 48. 01

1 .867 20 6 0 0 48.73

1 .86-' 3 4 4 2 48.73

1 .771 7 6 2 0 51 . 56

1 .708 15 5 3 3 53.61

1 . 689 8 6 2 2 54 .28

1.617 4 4 4 4 56.90

1 .569 2 7 1 1 58.82

1 .497 1 6 4 2 61 .94

1 .458 1

•7 3 1 63. "^7

1 .458 1 5 5 3 63. 77

1 .400 4 3 0 0 66. "^5

1 .369 2 7 3 3 68.51

1 .358 1 6 4 4 69.09

1 .320 10 6 6 0 71 .39

1.320 5 8 2 2 'I . 39

1.293 6 7 5 1 73. 1 0

1 .293 4 5 5 73.10

1.252 1 8 4 0 75.91

1 .230 3 9 1 1 77.58

1 . 230 9 7 5 7"'. 55

1.222 5 8 4 2 "'B. 14

1 . 194 1 6 6 4 80.34

1.174 7 9 3 1 81 .99

1.143 9 8 4 4 84 . 'I 1.12 6 g 3 3 86.35

1 . 126 1 7 7 1 86. 35

1.120 2 8 6 0 86.89

1 .098 1 10 2 0 89.06

1 . 083 1 9 5 1 90.68

1 .078 5 6 6 6 91.2?

1.010 2 1 1 1 1 99.39

.9901 5 8 8 0 102.15

.9"'87 4 9 7 1 103.82

.978-' 3 1 1 3 1 103.82

.9-'87 1 9 5 5 1 03 . 82

.9750 2 8 8 2 104.38

.9606 1 8 6 6 1 06. 63

.9501 1 o 7 3 108.33

Calculated Pattern (Integrated)

o I hkZ 20(°) „ \ = 1.540598A

. 95 01 1 1

1

3 3 103.33

.946"' 5 11 0v f, 2 10 3.90

.9335 4 8 8 4 111.21

.9208 1 12 0 11 3 . 56

.9086 1 10 6 4 1 15.94

. 8856 4^ 12 4 0 120.

, 8''47 1 1 0 0 12 3. 43

. 864 3 1 10 8 2 1 26 . 07

. 85 66 1 1 5 5 12 8.11

.8566 1 t 1 7 1 128.11

. B566 3 9 9 3 128.11

. 8373 13 3 1 1 3 3. 85

.8373 4 1 1 7 3 133.85

. P373 3 9 7 7 13 3.85

.8349 6 12 6 0 134.61

.8258 4 12 6 2 1 37.74

.8192 5 9 Q 5 140.22

.8084 1 8 8 8 144.66

105
Diazepam, C H ^3C1N^0

Synonym

7-chloro-l, 3-dihydro-l-methyl-5-phenyl-2H-l, 4-

benzodiazepin-2-one

Structure

Monoclinic, P2i/a (14), Z = 4. The structure

was determined by Camerman and Camerman [1972]

.

Atom positions

All the atoms were in general positions. The

value of 0.2274 was used for the x coordinate

of carbon (5)

.

Lattice constantg

a = 12.929(4) A

b = 13.355(7)

c = 7.976(2)

3 = 90.01(3)°

(published values: a=12 . 9284 (41 )

, b=13. 3537 (68)

0=7.9763(17), B=90. 010(25) ° [Camerman and

Camerman, 1972]).

CD cell: a = 12.929, b = 13.355, c = 7.976,

6 = 90.01, space group P2i/a; a/b = 0.9681,

c/b = 0.5972

Volume o 1377.2 A^

Density

(measured) 1.39 g/cm^

(calculated) 1.37 g/cm^

Thermal parameters

Isotropic: overall B = 3.0

Scattering factors

C°, H°, N°, 0°, Cl° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 0.575 X 10~^

I/I (calculated) = 0.64

c Additional pattern

1. MacDonald et al. [1972]

References

Camerman, A. and Camerman, C. (1972) . J. Amer.

Chem. Soc. 94^, 268.

International Tables for X-ray Crystallography , III (1962) . (The Kynoch Press, Birmingham,

Eng.) p. 202.

MacDonald, A., Michaelis, A. F., and Senkowski,

B. Z. (1972) . In Analytical Profiles of Drug

Substances I (1972). (Academic Press, N. Y.),

p. 79.

Calculated Pattern (Peak heights)

o hkJl

X = 1.5405

9.28 33 1 1 0 9. 52

7. 96 22 0 0 1 11.10

6. 84 2 0 1 1 12.94

6.67 o 0 2 0 13.26

6. 46 3 1 2 0 0 13.70

6. 05 6 -1 1 1 14.64

5.93 1 1 2 0 14,92

5.12 1 1 0 2 1 1 7, 32

5. 02 20 2 0 1 17,66

4. 70 100 -2 1 1 1 8. 88

4,64 77 2 2 0 19,10

4.21 3 1 3 0 21.10

4.10 5 •a 1 0 21 .66

4.01 1 6 -2 2 1 22.14

3. 887 84 0 3 1 22 . 86

3.821 5 0 1 2 23.26

3,72 0 4 1 1 3 1 23.90

3. 645 1 2 -3 1

1 24.40

3,619 2 1 3 2 0 24.58

3. 394 6 2 0 2 26. 24

3. 331 1 6 -2 3 1 26. 74

3 . 309 9 1 2 2 26.92

3.297 1 1 -3 2 1 2''. 02

3.232 1 2 1 4 0 27.58

3.140 4 4 1 0 28. 40

3, 079 2 0 4 1 2 8,98

3.02 6 1 4 -2 2 2* 29,50

2.996 2 3 1 4 1* 29 ,80

2.967 4 2 4 0 30.10

2.923 1 1 -4 1 1 30. 56

2, 886 1 5 -3 3 1 30 . 96

2,779 6 -2 4 1 32.18

2, 733 1 4 2 1 32.74

2, 698 2 3 2* 3 3.18

2, 681 8 -3 2 2 33.40

2.639 3 3 4 0 33.94

2,556 1 0 4 2* 35.08

2,538 1 5 1 0 35. 34

2, 51 0 5 1 4 2* 35.74

2. 506 5 -3 4 1 35. 80

2. 485 2 1 5 1 36.12

2. 458 1 2 0 3* 36. 52

2. 41 8 6 -2 1 3* 37,16

2.413 7 5 2 0 3''. 24

2. 379 3 2 4 2* 37.78

2. 358 4 2 5 1 38.14

2. 352 4 -4 2 2 38.24

2.308 2 2 2 3* 39. 00

2.270 J 3 5 0 39.68

2. 248 2 -1 3 3* 40.08

106
Diazepam, C H CIN 0 -(Continued)

XO -L J ^

Calculated Pattern (Peak heights) Calculated Pattern (Integrated)

d(A) I hkJl 20(°) o d(A) I 20 (°) „ A = 1. 540598A A = 1.540598A

2.230 3 -3 1 O 9.29 34 1 1 0 9. 51

2.183 6 3 5 1 7r • cV aO 0 1 11.08

2,152 4 -5 3 1 6.85 2 0 1 1 12.92

2.144 3 3 2 3 + 4 ? IP 6. 68 c 0 2 0 1 3. 25

2.127 2 6 1 0 42.46 6. 46 3? 2 0 0 1 3.69

2.099 2 -2 6.05 6 -1 1 1 14.63

2. 080 2 0 3 4 4R 1

11 2 0 14.92

2. 063 4 -5 2 2 * 4 "7 A4 5. 1 2 1 2 0 2 1 17.31

2. 059 3 4 5 0* 4 T Q4 5. 02 2 1 2 0 1 1^.65

2.016 1 3 3 3* 44.92 4.76 1 - 1 2 1 1 8.62

2.007 4 -4 2 4 5.14 4. 76 2 1 2 1 13.63

1 .986 2 6 2 1 4 5. 64 4. 70 10 0 _ 5 1 1 1 8. 86

1 .980 2 -5 4 1 4 5. 78 4. 70 8 2 1 1 1 8. 86

1.972 5 0 1 4* 4 5.98 4. 64 c, 2 2 0 1 9. 09

1 .950 2 5 3 2* 46. 54 4.21 3 1 3 0 21 .09

1 .922 1 1 2 4 7.26 4.10 5 3 1 0 21 .65

1 . 91 0 1 0 2 4 4 7.56 4 0

1

2 1 22.13

1 .895 1 -6 0 2 4 7. 96 4.01 5 2 2 1 22.13

1 . 885 4 0 5 3 4 8.24 3. 887 1 00 0 3 1 2 2. 86

1 .873 2 3 4 3* 48. 56 3. 821 3 0 1 2 23.25

1 .865 2 -4 3 3 4 8. 80 3. 723 1 5 -1 3 1 23.88

1 .836 1 -5 1 3* 49.60 TDm 7< CP ^P 11 3 1 23 . 89

1 .830 2 2 7 0* 49.80 3. 666 3

2 3 0 24. 26

1 .819 1 5 4 2 5 0.10 3. 664 1 1 1 2 24.27

1 . 809 3 2 5 3 50.40 3. 64 8 C -3 1 1 24.38

1 .780 3 7 2 0 51.28 3. 621 23 3 2 0 24. 56

1 .74 8 1 -2 3 4

'*' 5 2.28 7 C. 0 2 26.24

1.721 1 0 7 2 ^ -J . 1 o

3. 331 1 0 -2 3 1 26.74

1 . 706 1 7 3 0 * ^ ^ . o o 3.331 8 2 3 1 26.74

1 . 697 1 -4 0 4* 53.98 3. 31 0 5 1 2 2 26.92

1 .684 1 -5 5 2 * 5 4,44 3.297 5 -3 2 1 27. 02

1 . 665 2 4 2* -a PC 7 c. 2 1 27.02

1 . 65 0 1 -2 6 3* 55. 66 3. 290 3 -2 1 2 27. 08

1.621 1 -1 8 1 5 5. 74 3.289 1 2 1 2 27. 09

1 .598 1 -3 7 2* 57. 64 3.233 1 3 1 4 0 2-^.57

1 . 584 1 2 8 1 * 58.18 3. 142 4 4 1 0 28. 39

1 . 549 1 -2 u 5 59.66 3. 09

6

1 3 3 0 28. 81

3.080 2 0 4 1 28.97

3. 026 1 1 -2 2 2 29.50

3. 02 5 6 2 2 2 29.50

2.996 7 -1 4 1 29.80

2 . 99 6 1 2 1 4 1 29 . 80

2.995 8 4 0 1 29. 80

2.966 3 2 4 0 30.10

2.923 7 -4 1 1 30.56

2.923 6 4 11

11 0 vF . ? 0

2.89 5 6 -1 3 2 30.86

2. 887 8 -3 3 1 30.95

2. 886 a 3 3 1 30.96

2.780 7 -2 4 1 32. 17

107
Diazepam, C,,H,,C1N 0

16 13 -2

Calculated Pattern (Integrated)

d(A) I hkJl 20 (°)

X = 1.5405

5 7 ft A i 1 ^ £ • X

'

i p iX ^ O 7A

a p ^ 1 A J O • 1 D

^O

"3 IT O # 1 2. 681 9 -3 2 2 33. 39

5 A ^ O ^ "5 O/i

11

1X I,/ J O • ^ J

^ =11 1 • ^ 1 X I p ^ 7T

2*511 1 p 2. 506 1 -3 4 1 35. 81

2 • 50 6 1 3 11 O 7 « O X 2# 48 5 1X

1X •3 AO » 111 i

• ^ 3? p •a a 11 X ^7 1 A. 2. 41 8 4 -2 1 3 3-'. 1 5

2.418 2 1 3 37.15

2.411 4 5 2 0 37 . 26

2. 380 • 2 4 2 37.76

2.380 2 2 4 2 3 7. y

2. 358 2 -2 5 1 38.13

2, 358 4 2 5 J 38.13

2. 35

1

2 - 4 2 2 3 3.26

2.307 1 2 2 2 . 27 0 2 5 0

2.248 1 -1 3 3 40.08

2.231 c • 3 1 2.230 1 • 4 4 1

i. 4 O ^9

4 1i Art A p 2.194 2 A A. 1 IP

2. 187 1 -1 5 2 41.24

? 1 R 7 1X J p

• * o •+ X

_ -a C

X A 1 1 ^P 1 « 1 O *v A O

E 1 Zt 1 "^1 a a 11 2, 1 53 1 5 3 1 41 .93

I p •a •a *» I • y**

iX p •a A 5 1 ^

c

a p O A.•r t9 •

11 ^O a A 11 2.099 2 -2 5 2 43.06

i£ • tJ V V 1 p c p 2.080 11

f\\J 4 a

"ao p p A "3 QA

? OA "7 I c p p A "3 QA

iX c AT OA

2.055 1 6 1 1 44. 02

2. 007 4 -4 4 2 A5. 14

2.007 1 4 4 2 45.15

1 .986 2 6 2 1 45.64

1 .97 3 2 -3 5 2 45. 96

- (Continued)

Calculated Pattern (Integrated)

d(A) I hkJ. 20 (°

)

1 .973 2 3 5 2 45.96

1 . 972 3 0 1 4 45.98

1 P 0 1 c 3 2 4 6. 53

1 4 A 5 , 55

1.922 2 6 2 47.25

1.911 1 0 2 4 47 , 55

1 .896 1 -6 0 2 ^ 7 , 94

1 . 89 0 1 . \ 2 4 4 8.10

1 . 885 2 -6 3 1 4 8.25

1 . 884 2 0 5 3 48. 26

1 . 873 2 3 4 3 4 8.57

1 . 865 -4 a0 4 8.80

1.836 .5 1

1 . 83 0 2

rt

1 . 829 4 5 2 49. 80

1.819 1 5 4 2 5 0.10

1 .809 2 5 3 5 0.41

1 . 787 •4 6 1 51.08

1 . 78 0 7 2 0 51.28

1 . 721 0 7 2 53. 18

1 . 706 1 7 -a u 'a A ja 0 J . D 0

1 .684 -5 5 2 54.44

1.666 4 6 2 55. 09

1 . 650 -2 6 3 55.65

1.621 j -1 8 1 56.74

1 . 584 2 8 1 58.19

1.5^9 -2 0 5 59.65

108
(N,N) -Dimethyl tryptamine, ^H, ^N^

X2 16 2.

DMT, 3- [2- (dimethylamino) -ethyl] indole

Structure

Calculated Pattern (Peak heights)

d(A) TJ. ilJ\.X< X = 1.540598A

Monoclinic, P2i/c (14) , Z = 8. The structure

was determined by Falkenberg [1972]. 9.28 47 0 1 1 9. 52

8.80 14 -I 1 1 1 0 . 04

Atom positions [ibid.

]

r • O 1 4 1 1 0 1 1 .32

All the atoms were in general positions, with 2 f • 2 f 1 5 -1 1 2+ 12.16

molecules in the asymmetric unit. O • *I-D 45 -2 0 2 13 .72

Polymorphism [ibid.

]

\ t\(\ 1 u u u The batch of the material described here also 49 0 2 0 14. 66

contained crystals of an entirely different 5« 68 7 -2 1 2 1 5 . 58

polymorph. The latter could easily be distin- O • O r 1

1

0 2 1 15.90

guished by its optical properties and crystal Cs AO 51 — 2 1 1 16.14

shape, and had the monoclinic space group P2i/c

with Z = 4. An •7

r 1

11 a<3 R O rt o • 1

4

1 2 0 17.04

Lattice constantg [ibid.] 5. X 2 22 2 0 0+ 17. 30

a = 12.99(1) A 5 • 04 8 — 1 2 2 17. 60

b = 12.08(1) 4.71 •t • f 1 35 1 0 2 18.82

c = 18.38(2)

6 = 127.85(1)° 4.64 4Q 0 2 2 19.12

4,56 7f AVJ Ar CD cell: a = 14.61, b = 12.08, c = 12.99, A. AA 6 8 1 2 1 + 19.80

3 = 96.73°, space group P2i/n; a/b = 1.2098, 4« 41 1

7

— 2 2 2 20. 14

c/b = 1.0753 4 • 36 31 -1 0 4 20 . 34

Volume 3 2278. A^

6 1 -2 2 1 20 . 58

4« 26 99 -2 1 4*- 20. 82

AO 0 2

-a0 21.02

Density 6 -3 1 3 2 1 .92

(measured) 1.080 g/cm^ 4 • 00 22 —3 0 4 22. 22

(calculated) 1.098 g/cm^

O • O 7 1 2 2 1 1 22 . 86

Thermal parameters o • f ^ 35 — 3 1 4 23.44

Isotropic: overall B = 5.0 3 1 1 2 1 2 2+ 23 . 94

A A 1 0 ~2 £. OA A A Scattering factors

C°, H°, N° [International Tables, 1962]

c: -a O « OO 1 I 1 2 4 25.18

3 • 51 0 "a ""£1 _ 0 1 OK "a A Scale factors (integrated intensities) 3. 45 0 1 1 0 a A Y = 1.321 X

10~^ 3» 42 7f 3 0 0 26. 06

I/I (calculated) = 0.39

c

1 A •3 t 4. L ~ 5ft _ Art 3, 33 1 U

^ C. 0 *i "70 20 . r 2

Additional pattern

1 Folen ri9751

.

3« 28 -3

cL 1 T 0 "7 10

3« 22 1 1

C\U 2 f . ? 2 References 3« 17 d. a U Falkenberg, G. (1972). Acta Crystallogr. B28, 3« 1 1 1 *! —4 1 4 28.64

3075. 3» 1 0 8 1 2 3-I- 28 . 82

Pol (^n V A n 9751 .T Forpns Sci 20 348

±ntej. ria.X!.iC)na. X l dJjXco X Ui. a x. a.y yo t.a.a.xuy I. d^iiy $ 3 1 3 2 29.14

III (1962). (The Kynoch Press, Birmingham, 3. 02 6 -2 0 6+ 29.60

Eng.) p. 202. 2.976 3 -4 1 5+ 30.00

2.951 5 -3 1 6+ 30. 26

2.919 2 2 2 2 30. 60

2.864 6 3 1 1 31 .20

2.845 3 -4 2 4+ 31 .42

2.826 3 -4 0 6+ 31 .64

2.746 4 -4 2 2+ 32. 58

2.712 1 0 -2 3 5+ 33 . 00

109
(N,N)-Dimethyltryptamine, C^^^ie'^a -("0"tinued)

Calculated Pattern (Peak heights)

o d(A) I 20 (°) „ X = 1.540598A

2.651 2 -3 3 5+ 33 .78

2.618 4 1 2 4 34 . 22

2.606 5 3 3 0 + 34 . 38

2. 560 6 —4 2 6+ 35.02

2.483 1 — 2 1 7 36. 14

2 .464 3 -3 4 2 36 . 44

2. 448 3 -4 3 2 36 .68

2.44 3 3 — 4 3 5 36 .76

2.413 3 —2 3 6 37 . 24

2.382 2 1 1 5+ 37.74

2.360 2 4 2 0 38. 1 0

2. 348 2 3 2 2 33 . 30

2.30 3 5 — 5 1 7 39. 08

2.262 1 —2 5 2 39 .82

2.255 1 — 1 4 5+ 39.94

2.241 3 -4 1 Art o 2. 239 3 2 4 2 4 0. 24

2. 22 1 1 — 2 O 3

A A c a 2.200 2 — 3 3 f T / t f\f\ *f 1 . u u 2.186 2 2 5 0 + 41.26

2.173 1 -1 2 7+ 41. 52

2. 1 53 2 -4 4 2+ 41.92

2. 139 2 —5 1 8+ 42 . 22

2.134 2 —6 0 4+ 42 . 32

2. 114 1 —6 I 6+ 42.74

2.098 1 -6 1 4+ 43. 08

2. 063 1 -4 4 6+ 43 .84

2.055 1 1 1 6* 44 . 02

2.039 1 — 1 4 6+ 44 . 40

2.027 2 — 5 3 7+ 44. 68

2. 007 2 1 5 3+ 4 5.14

1 .984 2 -4 3 8+ 45. 70

1 .967 1 — 1 5 5+ 46.10

1 .959 2 3 0 4 4 6.30

1 .943 1 5 2 0+ 46.72

1.934 1 -4 2 9+ 46 . 94

1 .922 1 -2 6 2+ 47 .26

1.897 2 —2 6 3-»- 47 .92

1 .874 2 2 6 0+ 4 8. 54

1 .856 2 —6 3 7+ 49.04

1.852 2 1 6 2 49. 16

1 .843 1 0 3 7+ 49 . 40

1 .824 1 -5 0 1 0 + 49. 96

1 .798 2 —3 3 9+ 50 .72

1.783 1 2 1 6+ 51.20

1.761 1 -7 2 7+ 51 .88

1.727 1 -7 2 8+ 52.98

1 .678 1 0 7 2+ 54.66

1.670 1 -4 3 10+ 54.94

1.659 1 -7 0 1 0+ 55.34

1.64 2 1 -4 1 1 1 + 55.94

Calculated Pattern (Integrated)

O d(A) I 20 (°) ^ X = 1,540598A

9.28 46 0 1 1 O CO

9.13 2 -1 Q a. Q

8.82 1 4 — I

1

i. 1 I U • 7. 82 4 I 1

rtu

11 "a 1 1 1 • O 1 7. 28 I I — I 1 2 12.15

7.26 5 0

r\U p IP 1 Q

6.45 45 -2 nU oc.

1 T TO

6 .22 100 0

1I od. 6. 04 47 0 yj 1 A Ae=

1 • Oi> 5 .69 6 —2 1 2 15.56

5. 58 7 0 2 1 1 ^ • o o 5.49 49 -2 1

1X

11ftO -•11 £p 5 • 47 7 -1 X \X

f\O •1I Q7 5. 40 4 -1 11 a 5.20 1 2 1 2 0 17.02

5.13 18 2 yj n 1 ( £0

5. 12 5 -2 \1 a 1 7 - "^rt 1 r • OL/ 5. 04 7 -1 p X r • 07

4.72 3 2

11 AW 1 8 • 78

4.71 31 1 0 2 18.81

4. 64 48 0 c. 1 V . X V 4. 56 2 -2 f\

\J *+A 1 Q AA

4 . 49 4 0 0

t

i. 4.48 43 od. 1 4.41 1 0 — 2 2 2 20. 12

4.36 25 -1 «J 4.32 55 -2 1i p n - «^ft 4. 27 66 -2 1 ^ ? n * 7Q

4 . 27 22 -

1

p •aO p A . on 4.26 1 9 —3 0 2 20.83

4.13 77 -2 p a P 1 - CI 4.10 6 -1 1 A PI ft "7 4.05 3 —3 ii aO ^ X . 7 ^ 4.02 2 — 3 1 p 4.00 22 —3 0 4 22.22

3.89 1

1

2 11 1 5 5 - ft ^ 3.80 38 -3 1 **A 5 "7 A 5 3. 78 2 0

o -aO

3. 72 s 1 p P Q5

3.72 4 —3 1 1 23.93

3.64 17 -2 p A•t 5 A ^ A. 3.63 1 0 *A P A ^ C 1 3. 54 9 — 1 p *+A pc . 1 e= 3.51 20 — 2 1 pc -ac 3.50 7 —3 2 3 25.41

3.47 1 0 1 25. 61

3.45 2 I 3 I 25.83

3.42 6 3 0 0 26. 04

3.40 5 2 2 1 26 .21

3.38 6 -3 1 5 26.33

110
(N,N)-Dimethyltryptamine, ^;^2'^-^^^'^2 "(Continued)

Calculated Pattern (Integrated)

d(A) hkJ. 20(°) „ 1. 540598A

3.37

3.35

3. 33

3.29

3.28

3.28

3.23

3.2i

3.17

3. 12

3. 11

3.10

3.09

3.08

3.06

3.02

3.02

3.02

2.978

2.975

2.960

2.957

2.950

2.939

2.919

2.906

2.876

2.864

2.-84 8

2.845

2. 827

2.822

2.752

2.747

2.735

2.717

2.712

2.712

2.698

2.695

2.651

2. 618

2.606

2.602

2.566

2.560

2. 543

2.484

2.471

2.464

1 12

1 0

2

1

10

9

7

1 14

15

12

3

2

3

3

2

1

12

3

2

1

13

5

12

3

1

13

1

128

3

1

2

4

4

14

4

1

1

13

-2

-1

-3

3

-2

-3

-4

2

2

-4

0

10

-4

1

0

-2

-2

-4

3

-1

-1

-3

-3

2

12

3

-4

-4

-»40

-4

-4

-r2

-3

-2

-2

-2

0

-3

13

2

-3

-4

1 -2

-3

-3

3

3

2

13

2

0

13

1

2

2

3

0

3

4

3

0

12

3

2

13

2

0

3

12

2

0

1

12

4

2

4

3

2

3

3

2

3

4

1

2

4

14

4

13

4

0

3

14

2

0

4

4

3

3

2

2

0

4

6

5

0

4

5

6

3

2

4

1

13

4

6

5

6

2

2

6

15

6

4

5

4

0

0

7

6

2

7

3

2

26.41

26.60

26.72

27. 08

27 . 17

27. 17

27.64

27.74

28. 15

28.62

28.68

28. 82

28 .82

28.92

29. 14

29. 55

29.56

29.61

29.98

30 . 01

30.17

30 . 20

30.27

30 .39

30.61

30 .75

31 . 08

31 .20

31 .39

31 .42

31 .63

31.68

32. 50

32.57

32.72

32.94

33.00

33.00

33. 18

33.21

33.78

34.22

34. 38

34.44

34.94

35.02

35. 26

36. 13

36. 32

36.44

Calculated Pattern (Integrated)

d(A) I hkJ, 20(°) „ A = 1.540598A

2.449 2 -4 3 2 36 .67

2.44 3 -4 3 5 36.76

2.413 -2 3 o

2. 382 1 1 1 5 37 .74

2.360 4 2 0 38.09

2. 348 1 3 2 2 38 .31

2.303 -5 1 7 39.08

2.262 -2 5 -J ^ . D 1 2.243 -1 5 3 40. 18

2. 242 -4 1 8 40.19

2.238 2 4 2 40. 26

2.222 -2 5 3 40.57

2.204 -4 4 ii^Ci 0

1

f w • ^ I 2. 199 -3 3 7 41 .00

2.158 -4 4 2 41 .83

2.139 1 -5 1 8 42.22

2. 134 1 -4 2 8 42.31

2. 131 1 -6 0 *A 2.098 -6 1 4 43. 08

2. 039 -1 4 6 44.40

2.027 1 -5 3 7 44.67

2.007 1 5 3 45. 14

I .'985 -4 3 O

1 .983 -1 1 8 45.71

1 .960 3 0 4 46.30

1.934 1 -4 2 9 46.94

1 .898 -6 2 8 47. 90

1 . 897 -2 6

-ao 1.874 2 6 0 48. 54

1 .856 -6 3 7 49. 04

1.852 1 1 6 2 49. 17

1 .799 -6 2 9 50 .70

1 .79 8 -3 3 9 50 . 72

1.783 2 1 6 51.21

1 .763 1 -7 2 7 51 .82

1 .727 -7 2 8 52 .98

1 .679 0 7 2 54.62

1 .67 0 -7 2 9 54.92

1.67 0 -4 3 1 0 54.95

111
Methapyrilene hydrochloride, ^14^^20''^ '^3^

Synonyms

1. 2-[ (2)-dimethylaininoethyl-2-thenylainino]-

pyridine hydrochloride

2 . thenylpyramine hydrochloride

Structure

Monoclinic, P2i/c (14), Z = 8. The structure was determined by Clark and Palenik [1972]. There were two molecules in the asymmetric unit and in one of them the thiophene ring was disordered;

one sulfur and one carbon atom shared occupancy

of each of 2 sites, on an approximately equal

basis

.

Atom positions

Three hydrogen atoms on the disordered thiophene

ring were omitted from the refinement and their

positions not determined. All other atoms were

in general positions.

Lattice constants

„

a = 10.937(3) A

b = 10.418(3)

c = 28.258(8)

6 = 106.21(2)°

(published values: a = 10.936, b = 10.417

c = 28.256, 6 = 106.21° [Clark and Palenik, 1972]

CD cell: a = 27.305, b = 10.418, c = 10.937,

3 = 96.41°, space group P2i/n, a/b = 2.6209,

c/b = 1.0498

Volume ^ 3091.8 A^

Density

(measured) 1.273 g/cm

(calculated) 1.280 g/cm^

Thermal parameters

Isotropic: overall B = 5.0

Scattering factors

C°, H°, Cl°, N°, S° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 0.213 X 10~^

I/I (calculated) = 0.35

c Additional pattern

1. PDF 12-872 [Rose and Williams, 1959]

References

Clark, G. R. and Palenik, G. J. (1972). J. Amer.

Chem. Soc. 94_, 4005.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Rose, H. A. and Williams, J. G. (1959). J. Amer.

Pharm. Ass. 48, 487.

Calculated Pattern (Peak heights)

d(A) I hkJ, 20 (°) „ A = 1.540598A

9.71 3 0 1 1 9.10

o • ^ o

"7

f V 1 £1 10.70

7.52 60 -1 1 1 1 1 .76

7. 1 0 1 0 -1 1 2 1 2. 46

6.79 26 1 1 1 13.02

6. 59 3 -1 0 4 13.42

6.37 " 1 1 6.01 1 1 1 2 14.72

5. 68 1 3 0 1 4 1 5. 58

5. 58 2 -1 1 4 15.88

5.43 5 -2 0 2 16.30

5 ? 1 4 0 Q c.p Q

4. 85 93 -2 0 4* 1 8. 26

4. 69 20 2 1 0 18.92

4.59 8 -1 2 2 19.34

4.52 47 0 0 6 19.62

4. 2 4 _ 2 2 4.25 7 -1 1 6 20.90

4.13 1 00 2 1 2* 21 . 52

4. 02 37 -2 0 6* 22. 10

3. 757 67 -2 1 6* ?3. 66

3.684 o 4

3. 553 38 -2 2 4 25 . 04

3.469 1 0 -1 2 6 25.66

3.437 5 -2 1 7* 25.90

3. 40 1 1 5 -3 1 1 26.18

1 £1 O » OD

3. 300 4 -2 0 8* 27. 00

3. 269 2 -1 2 27 . 26

3.225 4 0 1 8 27. 64

3. 1 86 1 7 1 1 7* 27.98

11 OO

3. 091 2 0 3 4 28. 86

3. 064 2 1 2 6* 29 . 1 2 3. 008 2 0 2 2 4* 29 .68

2.974 16 -3 2 3* 30. 02

O CIO c.

11 D 2. 879 6 3 1 3* 31.04

2. 850 2 -3 2 5 31 . 36

2.834 3 2 3 1 31 . 54

2. 788 c -2 2 8 32.08

2. 746 3 0 3 6* 32 . 58

2. 736 3 -2 3 5 32.70

2.715 c -4 0 4* 32.96

2. 688 2 -1 2 9 33 . 30

2. 679 2 2 1 7 33.42

2. 651 2 -2 1 1 0 33. 78

2.626 6 -1 3 7* 34.12

2. 623 6 1 1 9* 34. 16

2.601 7 -2 2 9* 34. 46

112
Methapyrilene hydrochloride, C^^H^qCIN^S -(Continued)

Calculated Pattern (Peak heights)

d(A) I hk^. 20 (°) „ A = 1.540598A

2. 546 9 3 1 5* 35. 22

2.527 6 2 3 4 35. 50

2.502 6 1 4 1 35 . 86

2.475 7 -1 4 3* 36. 26

2. 449 3 4 0 2* 36.66

2. 430 7 0 4 4 36.96

2.409 3 1 3 7* 37 . 30

2.391 4 1 4 3* 37. 58

2.388 4 -3 2 9* 37. 64

2. 367 2 -4 J 8 37.98

2. 346 4 3 2 5* 38.34

2.332 4 -4 2 6* 38. 58

2.301 1 -1 2 1 1 39.12

2. 285 2 2 3 6* 39 , 40

2.276 2 0 3 9 39.56

2. 272 2 -1 4 6* 39 .64

2.262 1 0 0 1 2* 39. 82

2. 246 1 3 1 7* 40.12

2. 222 3 -4 0 1 0* 40 . 56

2.213 3 1 1 1 1 40.74

2.194 1 2 4 3* 41.10

2. 175 3 2 0 1 0 41 . 48

2.152 2 -2 3 1 0 4 1.94

2. 138 4 -4 3 2* 4 2. 24

2.133 4 1 3 9 42. 34

2. 1 28 4 2 1 1 0* 42 . 44

2.124 4 -2 2 1 2* 42. 52

2. 094 1 3 3 5* 43.16

2. 069 2 -3 4 5 4 3.72

2. 063 3 4 2 4* 4 3. 86

2. 044 2 1 5 0* 4 4.28

2. 038 2 -1 5 2 44. 42

2.03 0

3 0 5 3* 44.60

2. 01 0 2 -2 0 1 4 45. 08

1 .999 5 4 1 6 45. 32

1.982 1 -3 4 7 45 . 74

1.973 3 -2 1 14* 45. 96

1 .947 2 4 3 3* 46.62

1 .939 3 0 0 14* 46.82

1 . 933 2 -2 3 1 2* 46.96

1.929 2 -3 4 8 47. 08

1.917 2 3 3 7* 47. 38

1 . 890 3 2 5 2 48.10

1 . 872 2 -5 2 9* 48. 60

1 . 86 3 2 2 1 1 2 48.84

1.858 2 -3 3 1 2 48. 98

1 .850 1 4 4 0* 49. 22

1 . 843 2 -1 1 1 5* 49.42

1.822 3 -5 3 1 50.02

1 . 801 2 -3 1 1 5* 50.64

Calculated Pattern (Peak heights)

O d(A) I hk£ 20 (°) „ A = 1.540598A

1 .795 3 -4 1 14* 50. 84

1 .791 2 1 4 1 0* 5 0.96

1 .775 3 -3 3 1 3* 5 1. 44

1 .770 3 -6 0 8 5 1.60

1 . 75 0 1 6 0 0* 52.22

1.744 2 -3 4 1 1 5 2.42

1 . 740 2 4 2 8* 5 2. 56

1.720 1 3 4 7* 5 3.22

1.710 2 -6 2 6 5 3.54

1 . 697 1 -1 6 3 54.00

1.69 4 1 -3 3 1 4* 5 4.10

1.668 2 4 0 1 0* 5 5.00

1 . 659 1 -2 5 1 0* 5 5.34

1 . 655 2 -1 6 5 * 5 5.48

1.619 1 -6 2 1 0* 56.84

1.61 2 1 2 5 8* 57. 08

1 . 588 2 4 5 2 58. 02

1.559 11 1 4 1 3* 59 . 22

1 .555 1 -4 1 1 7* 59. 38

i .55 0 1 -4 3 1 5* 59 . 58

1 . 54 7 1 -7 1 5* 59. 74

Calculated Pattern (Integrated)

d(A) I hkJl 20(°) „ \ = 1.540598A

9.73 3 0 1 1 9. 09

8. 26 8 0 1 2 10.70

7.52 72 -1 1 1 11 .76

7.40 5 1 1 0 11.96

7. 1 1 1 1 -1 1 2 1 2. 44

6. 83 1 0 1 3 1 2.95

6. 80 20 1 1 1 13.00

6.78 1 3 0 0 4 13.04

6. 60 2 -1 0 4 13.41

6.37 6 -1 1 3 1 3.89

6. 02 1 1 1 2 14.71

5.68 1 5 0 1 4 1 5. 58

5. 58 2 -1 1 4 15.88

5. 43 6 -2 0 2 1 6 . 30

5. 25 1 8 2 0 0 16. 87

5. 21 46 0 2 0 17.01

4. 86 1 1 0 2 2 18. 23

4.86 57 -2 0 4 18.24

4. 85 53 -1 1 1 8. 26

4. 83 1 -2 1 1 1 3. 37

4. 82 5 -2 1 2 1 8. 40

4.81 2 0 1 5 18.42

4. 69 21 2 1 0 18.9 1 4.67 1 1 2 0 19 .00

4.67 6 -2 1 3 19.01

113
Methapyrilene hydrochlori

Calculated Pattern (Integrated)

o d (A) TJ. hkil 2e(°) „ X = 1.540598A

4. 59 6 -1 2 2 19. 32

4.52 58 0 0 6 19.61

4.51 1 1 2 1 19 .68

4. 49 4 2 0 2 19.74

4.40 2 -2 1 4 2 0.14

4. 37 29 - 1 2 3 20.29

4.25 5 -1 1 6 20.90

4.15 90 0 1 6 21 .40

4.13 1 0 2 4 2 1 . 49

4.13 10 0 2 1 2 2 1. 52

4. 09 2 -1 2 4 2 1 . 72

4. 09 18 -2 1 5 21 .72

4.03 33 -2 0 6 22 . 05

4.02 2 1 1 1 5 22.12

3 . 787 1 1 0 6 2 3. 47

3. 765 2 -2 2 1 23.61

3. 760 42 -2 2 2 2 3. 64

3. 757 46 -2 1 6 23.67

3.750 3 -

1

1 7 23.71

3. 698 22 2 2 0 24.04

3.686 7 -2 2 3 24.12

3. 684 52 2 0 4 24.14

3. 64 0 1 1 2 4 24 . 44

3. 571 2 2 2 1 24.91

3 . 559 1 1 1 g 2 5.00

3. 554 50 -2 2 4 25.04

3. 529 1 -1 0 8 25. 22

3. 470 1 2 -1 2 6 25.65

3. 440 2 -3 1 2 25. 88

3. 438 2 -2 1 7 25 . 89

3.415 1 0 2 6 26.07

3. 404 1 1 -3 1 1 26.16

3.402 7 2 2 2 26. 17

3. 392 1 0 0 8 26. 25

3. 364 3 0 3 2 26 . 47

3. 351 2 -3 1 4 26. 58

3. 342 3 -1 1 8 26 . 65

3. 339 4 1 2 5 26.67

3.300 4 -2 0 8 27.00

3. 270 1 -1 3 2 27 . 25

3. 242 1 0 3 3 27.49

3.239 1 1 3 1 2''. 51

3.225 3 0 1 8 2-'. 64

3.194 1 1 3 1 1 27.91

3. 186 2 -2 2 6 27.98

1 -a 1 O

1I 1 7 27 .99

3.146 31 -2 1 8 28. 35

3. 091 1 0 3 4 28. 86

3.073 1 -1 3 4 29.0 3

3. 063 1 1 2 6 29. 13

de, C^^H^qCIN^S -(Continued)

Calculated Pattern (Integrated)

o d(A) I hkJl 20(0) ^ A = 1.540598A

~RO n A. \J o *+ oc. o£: 0 6 29.42

3. 01 4 8 1 3 3 29.62

3. 008 1 1 2 2 4 29 . 68

3. 006 9 -1 1 9 29.69

2.985 1 2 -2 2 7 29.9 1

1 -3 1 O 2 3 30.02

2.963 c -3 2 1 30. 14

2.933 7 -3 1 7 30.45

2.926 2 -2 3 2 30. 52

2.925 3 0 3 5 30.54

1 2 8 30.58

2.913 26 2 1 6 30 .67

2.884 1 -2 1 9 30.98

2. 879 5 3 1 3 3 1 . 04

2.851 2 -3 2 5 31.35

O ft "7 A /

c. 3 1 3 1 . 54

2.788 7 -2 2 8 32.08

2. 754 2 0 3 6 32.48

2. 748 1 2 3 2 3 2. 56

2. 743 1 -2 0 1 0 32.62

11 _ 2

-3 5 32 . 70

2.723 4 -4 0 2 32.86

2. 71 7 7 -4 0 4 32.94

2.71 4 2 1 3 5 32 .97

2.71 3 2 0 0 1 0 32.98

2 • 689 i 2 9 33. 29

2.678 1 2 1 7 33. 44

2. 653 2 -2 1 1 0 33.76

2. 630 1 -2 3 6 34.06

2.629 2 -4 1 4 34 . 07

2.628 ao • 1 3

-7 34. 09

2.626 2 4 0 0 34. 12

2. 621 1 2 2 6 34. 18

2.618 3 1 1 9 34 . 23

2. 609 1 0 2 9 34 . 34

2.601 5 " d. 2 9 34. 46

2. 600 3 -3 1 9 34.47

2. 593 2 0 4 1 34. 57

2. 558 2 0 4 2 35. 05

2.547 6 3 1 5 35 . 21

2. 546 1 0 35. 22

2.544 1 2 0 8 35. 25

2. 533 1 -1 4 1 35. 41

2.528 2 1 4 0 35 . 48

2.527 5 2 3 4 35, 49

2. 51 6 1 -1 4 2 35.66

2.507 2 -3 3 3 35.79

2.502 6 1 4 1 35.8-'

2.492 1 -1 1 1 1 36. 02

2. 478 5 -1 4 3 36.22

I 114
Methapyrilene hydrochloride, C^^H^qCIN^S -(Continued)

Calculated Pattern (Integrated) Calculated Pattern (Integrated)

d(A) I hk2. 20 (°) d(A) I hk£ 20 (° ) X = 1.540598A A = 1.540598A

2. 475 4 -1 3 8 0 0 • ^ ' 1 .947 1 4 3 3 4 6.60

2.471 1 2 1 8 0 » 0 el 1 .941 _3 0 1 4 4 0.7^'^ 2.453 d. 0 2 3 0 • OO 1 • V 0 0 U 0 1 4 4 6 • 84

2.449 1 1 1 1 00 00 1 • ^3 3 3 1 2 4 6.98

CD u 4 4 36.94 1 0 0 Q ~o 4 8 47 . 09

2.430 3 -4 0 8 ^ 0 • V D 1.919 1 -3 2 1 3 4 7,33

2. 426 2 0 3 8 D r 9 KJd 1.917 3 3 7 /i "T -3 0 4 ' , 3y

• o y d. 1 3 7 0 • 2y 1 Q n 0 ~ 1 5 6 4 7,79

£1 , o V J

a i1 4 3 3 7.55 1 QQ n 1 • oy \j 0d 5 2 4 8,10

• O V d. 1 " t 3 8 37. 57 1 Q Q A. Af 3 4 48, 21

2. 388 1 4 1 2 3 ' • o4 1 . 882 1 -4 4 2 4 8,31

2,387 2 -3 2 9 3 • OD 1.878 -4 2 1 2 4 8,42

d-m Ot> f d 1 8 3 / • y 1 Q 7 0 1 • 0 il 2 9 4 8,60

0 T A cr ^ • J M- D

-a 2 5 30 • 3 0 1 ft A "3 0d 0d. 1 1 2 4 8, 84

^ • c 0 0

a " 4 2 6 38. 57 1 ft R ft c 3 1 2 48.98

2.330 2 -2 4 3 "a A A

1

C 0 • D 1 1 . 844 1 2 3 1 0 A 0 "ao 2.326 2 -2 0 1 2 0 0 • D 0 1 .843 1 -1 1 1 5 AO AO

5 ^ 1X 0£. 3 6 1 ft A 0 I 0 8

C. % C. 1 1 d. 3 9 "ao c: ^ 1I

ft 0 0 m 0 d d d 3 1

c;o rv n 1 U , U 1 0 0 A A ^ # ^ *+ t 1

I

•a 1 7 40.14 1 ftn 1 1I » -a 1 1 5 50.64

2. 222 3 -4 0 1 C\ 40. 56 1 .796 1 -3 A 50. 81

2. 21 3 2 1 J J 4 0.74 1 . 794 1 -

1

-J ft0 50.85

2.212 1 -3 3 3 40.76 1 . 794 1 -4 1 1 A 50. 86

2.21 0 1 0 1 1 2 40.80 1.79 1 1 1 4 1 0 50 .96

2.194 1 2 4 3 41.10 1.780 1 2 2 1 2 5 1 . 29

2. 176 3 2 0 1 0 1 .777 1 -4 4 8 51 . 38

2.153 3 -2 3 1 0 A 1 Q A 1 .775 2 0 5 8 5 1.43

2. 1 43 1 4 2 3 dm i d 1 77/1 2 -3 3 1 3 5 1 . 46

2.-143 2 -4 d AO IT 1 7 7 n 2 -6 0 8 5 1.60

2.138 2 -5 1 3 42. 23 1 7c; f\ 1 6 0 0 52. 22

2. 134 1 1 3 9 1. 744 1 -3 4 1 1 52.42

2. 130 2 2 1 1 0 A ^ A 1 1 .74 0 -2 1 1 6 52.57

2.128 2 -5 1 5 AO A 1 7 "7 7 4 2 8 52 . 66

2.125 1 -4 1 AO 1 1 70 "7 3 4 7 53.10

2.124 2 -2 2 1 2 42. 53 1 711 -6 2 6 53.52

2.121 1 -1 1 1 3 AO An 1 ,709 1 -4 1 1 5 53.58

2. 1 1 5 1 -3 4 3 AO^ d * 70f d 1. 69 4 -3 3 1 4 54 . 09

2. 069 1 . 3 4 5 A "3 7 1 1 A 7 1 -2 2 1 6 54.90

2. 06 3 3 4 2 4 A ft 1 AA ft 4 0 1 0 54.99

2. 059 2 0 5 2 43.93 1 A A cr i • DC 0 2 5 7 55.10

2. 037 1 -1 5 2 44.43 1.659 1 -2 1 0 55.32

2. 03 0 2 0 5 3 44.59 1 .655 1 -1 6 5 55.46

2,030 11 _ -a 4 6 44 . 60 1 . 65 3 0 5 1 0 55.56

2.030 1 i 5 1 44.61 1 .588 4 5 2 58.03

2.012 1 1

1i 45.02 1 . 550 -4 3 1 5 59 . 58

2.010 1 -2 0 1 4 45.08

1 .999 6 4 1 6 45. 32

1.983 1 -3 4 7 45.73

1 .977 1 -4 1 1 2 45. 86

1.973 3 -2 1 1 4 45. 96

115
Silicon nitride, g-Si N

structure Calculated Pattern (Peak heights)

Hexagonal, P63/m (176), Z = 4. The structure was determined by Hardie and Jack [1957]

.

d(A) I hkJl IQC)^ ' 0 = 1 540598A

Atom positions [ibid.]

6(h) 6 silicon 6. 58 4 0 1 AU U 6(h) 6 nitrogen 3.80 4 0 1 I u 2 3.38

2(c) 2 nitrogen 3. 29 10 0 2 0 c. f % \J Q

2.66 9 5 1 Q 1 Polymorphism [ibid.] 2. 49 9 5 2 Q

A polymorph, a-sisNi^ is also hexagonal, with

space group P31c; its structure has the same 2.31 g, 1

11 tetrahedral units as the B form but their 2.20 5 3 0 Q

arrangement is different. 2.18 35 2 0

1 , 902 8 2 2 0

Lattice constants 1 .89 2 5 2 1 1 48. 04

a = 7.608 A

c = 2.9109 1 .827 1 2 1 3 0 49 . 86

(published values a = 7.608, c = 2.9107 [Hardie 1 . 753 5 5 3 0 1 S ? 14

and Jack, 1957] ) . 1 , 592 1 1 2 2 1 57 , 86

1 . 54 8 6 1 3 1 59.70

CD cell; a = 7.608, c = 2.9109, c/a = 0.3826 1.511 1 4 2 3 0* 61.28

Volume 1 . 455 1 4 0 0 2 6 3.92

145.9 A"* 1 .438 7 1 4 0 6 4. 80

1.43 4 6 4 0 1 64,98

Density 1 .359 2 1 I 2 69 , 04

(measured) 3.19 g/cm^ 1.341 40 2 3 70.10

(calculated) 3.193 g/cm^

1 .331 8 2 0 2 70,70

Thermal parameters 1.318 4 5 0 0 7 1,54

Isotropic: overall B = 0.5 1.289 2 0 4 1 73,40

1.268 3 3 0

Scattering factors 1 . 257 1 6 2 1 2 7 5.62

Si", n" [International Tables, 1962].

1.200 2 5 0 1 79, 84

Scale factors (integrated intensities) 1.183 1 5 1 0 8 1.22

Y = 0.457 X 10 1.156 2 2 2 2 83 .58

1.145 2 4 1 8 4.58

1 . 1?8 A 1 3 2 85.16

Additional pattern

1. PDF card 9-259 [Decker, General Electric 1 .096 4 5 1 1 89 .28

Co., Schenectady, N.Y.] 1 . 08 3 3 4 3 0 9 0. 66

1 . 055 1 ? 5 0 9 3,80

References 1.048 7 2 3 2 * Q 4 c: Q

Hardie, D. and Jack, K. H. (1957). Nature, London

,

1 . 02 3 4 1 4 2 97.72

No. 4581, Aug. 17, p. 332.

International Tables for X—ray Crystallography, 1.015 1 3 4 OA0 # 70f c III (1962) . (The Kynoch Press, Birmingham, 1.005 2 1 0 1 n 0 in

Eng.) p. 202. ,9919 3 2

1 * I 101 on

. 9769 3 5 0 2 .9599 3 1 0 3 1 06,74

.9560 5 3 3 2 10 7, 36

. 9497 1 0 1 f, ] 1 0 8.40

.9413 2 3 d 1 09 , 84

.9307 2 2 0 3 111.72

.91 82 2 5 1 2 114.06

.51 37 2 2 6 0* 1 14,92

. 9040 4 4 1 1 15.83

. 8956 2 7 0 1 1 1 8, 66

116
Silicon nitride, ^"^ijN^ -(Continued)

Calculated Pattern (Integrated)

0 d(A) I hkJl 2e('')

A — 1 , J^IUD

o • 3 5 1 0 0 13.43

o • o u 1 1 0 2 3.37

inn 1 u u 2 0 0 2 7.04

2,66 1 00 1 0 1 33.63

2. 49 1 00 2 1 0 36. 04

^ • o 1 o 1 1 1 3 8.93

^ • ^ U 3 0 0 4 1.06

3 5 2 0 1 41.36

1 .902 c 2 2 0 47.78

1 . 89 2

c; 2 1 1 48. 04

1 Q O 7 1 3 1 3 0 49 . 86

1 "7 CT *7 4 0 0 1 52.13

1 K C O 1 • O V ^ 1 3 2 2 1 5 7.87

1 . 548 2 3 1 1 59.70

1 .54 8 5 1 3 1 59.70

1 *^ 1 ? / *ao u 61.28

1 • o 1 ^ Q c. U 5 1.28

1 ' r\

\J tj d. 6 3.91

1 •438 4 1 0 64. 79

1 .43 8 5 1 4 0 64 .79

1.434 -a U I 6 5.00

1 7 =; Q i1 1 c. 69 . 04

1 T A 1 o d 1 70 . 09

1 .341 45 2 3 1 70.09

1.331 9 2 0 2 70.71

1 1 A C U 0 71. 54

1 P ft C 4 1 1 7 3. 39

11 p ft ft . ^ o o 3 3 0 7 4,32

1 . 25T 1 9 2 1 2 75. 62

1 . 200 2 5 0 1 79.83

1 1 ft cr 1 0 81.22

1 1 c: £ 1 « 1 O O

a 2 2 2 8 3. 55

1

1 .11 A*f O 2 4 1 84.58

: . 138 1 3 2 85.16

1 .096 5 5 1 1 89. 28

1 O ft . vy o o /i 4 3 0 9 0. 66

1 2 5 0 9 3.79

1 n A ft 3 2 2 94.5"^

1 . 04 8 2

-3 2 54.57

1 .023 3 1 4 2 97.72

1 o "3 3 4 1 2 97.72

1 3 4 1 9 8.72

1 n IT 3 1 6 0 100.11

QO 1 O i 5 2 1 1 01 .90

.9919 4 2 5 1 101.90

.9768 5 5 0 2 1 04. 1

1

.9599 3 1 0 3 106.74

.9560 6 3 3 2 1 07.36

.951 0 1 4 4 0 108.19

.9498 1 0 1 6 1 1 08. 39

Calculated Pattern (Integrated)

o d(A) I hkJi. 20(°) „ X = 1.540598A

. 9 498 4 6 1 1 10 3. 39

.9412 2

=; 3 0 109.85

.9307 3 2 0 3 111.72

.91 82 2 5 1 2 114.06

.91 37 3 2 6 0 1 14.93

.9040 5 4 4 1 1 1 6.89

. 89 56 1 5 3 1 1 1 3. 66

. 89 56 2 7 0 1 1 1 8. 66

117
Vanadium sulfide, a-V^S

structure

Tetragonal, I42in (121) , Z = 8. The structure was determined by Pedersen and Gr^nvold [1959] , and

is closely related to that of Ni3P.

Atom positions [ibid.]

8(i) 8 vanadium(l) 8(f) 8 vanadiuin(3)

8(1) 8 vanadiuin(2) 8(g) 8 sulfur

Polymorphism [ibid.]

The material was stable above 950 °C, and appeared also in samples quenched from 1400 °C. A tetragonal polymorph,- 3-V3S is stable below

825 °C, and has the space group P42/nbc. The

structures are closely related.

Lattice consjiants [ibid.]

a = 9.470 A

c = 4.589

CD cell: a = 9.470, c = 4.589, c/a = 0.4846

Volume o 411.6 A^

Density

(measured) 5.895 g/cm^

(calculated) 5.968 g/cm^

Thermal parameters

B = 0 since absorption and temperature effects

nearly balance each other [Pedersen and

Grizinvold, 1959].

Scattering factors

S*', [Cromer polynomial format: Cromer, 1972;

Cromer and Mann, 1968]

.

Scale factors (integrated intensities)

Y = 0.171 X

10~^

References

Cromer, D. T. (1972). Private communication.

Cromer, D. T. and Mann, J. B. (1968) . Acta Crystallogr. A24 , 321.

Pedersen, B. and Grjzinvold, F. (1959). Acta Crystallogr. 12, 1022.

Calculated Pattern (Peak heights)

s- d(A) I hkS, 20 (°) „ A = 1.540598A

4.13 1 1 0 1 21 .52

3.112 1 2 1 1 28. 66

2.994 1 3 1 0 29. 82

2.601 8 3 0 1 34. 46

2.280 100 3 2 1 39. 50

2.232 55 3 3 0 40.38

2. 170 60 1 1 2 4 1.58

2. 1 1 8 30 4 2 0 42. 66

2.064 20 2 0 2 43. 82

2.054 100 4 1 1 44. 06

Calculated Pattern (Peak heights)

0 d(A) I hki 20(°) „

1.892 2 2 2 4 8, 04

1.857 1 6 5 1 0 49. 02

1.821 1 2 3 1 2 5 0. 04

1 .751 7 4 3 1* 52.20

1 . 648 9 4 0 2 55. 74

1.643 9 5 2 1 5 5. 92

1.600 3 3 3 2 57. 56

1 . 578 1 6 0 0 5 8.42

1 . 497 4 6 2 0 6 1.92

1 .474 1 4 6 1 1 63. 00

1.408 1 5 1 66. 36

1 . 376 I 3 0 3 68. 06

1 . 352 5 4 4 2 69. 44

1 .349 6 6 3 1 69. 62

1 .339 1 1 7 1 0* 70. 22

1.326 9 3 2 71.06

1.322 1 7 3 2 3 71.28

1.313 3 6 4 0 71.82

1.300 1 0 6 0 2 72. 66

1.2732 1 5 4 1 3 74. 46

1 . 25 1 5 1 0 7 2 1 75. 98

1 . 24 34 5 7 3 0 76. 56

1.1900 2 4 3 3* 80. 68

1 . 1722 3 6 5 1 82.16

1 . 1566 1 3 5 5 2 83. 52

1.1 472 8 0 0 4 84.36

1.13 78 1 0 7 4 1 85. 22

1.1160 2 6 6 0 8''. 30

1. 1010 1 7 5 0 88. 80

1.0911 5 6 1 3 89. 82

1 . 0774 7 8 3 1 9 1 . 28

1 . 0521 6 8 0 2 94.14

1 . 0374 2 6 3 3 95, 90

1 .02 69 3 8 2 2 97. 20

1 . 0257 1 9 0 1 97. 36

1 .0203 6 3 3 4 98. 04

1 . 01 33 1 7 0 3 98. 96

1 .0087 4 4 2 4 99, 58

1 . 0023 2 5 2 1 1 00, 44

.9909 5 7 2 3 102, 04

.9806 2 8 5 1 103,54

.9761 A 5 1 4 1 04, 22

.9515 3 9 1 2 1 08, 1 0

.9502 2 6 5 3 108. 32

.9470 5 1 0 0 0 1 08. 86

.941 1 6 9 4 1 1 09. 88

.9317 6 7 4 3 1 1 1 . 54

118
Vanadium sulfide. a-V^S -(Continued)

Calculated Pattern (Integrated)

d(A) hkl 20 (°) „ A = 1.540598A

4.13

3.112

2.995

2. 601

2. 294

2. 280

2.232

2.171

2.118

2. 065

2. 054

1 .893

1 . 857

1 .821

1.751

1 . 75 1

1 . 64 8

1 . 642

1 . 600

1 .57 8

1 . 49 7

1 .474

1 . 408

1 . 377

1.352

1 . 349

1 ,339

1 .339

1.326

1 . 322

1.313

1 .300

1.2976

1.2732

1.2540

1.2515

1 . 2435

1 . 1900

1 . 1900

1 .1723

1 . 1566

1. 1541

1 .1472

1 .1398

1 . 1 3 79

1.1161

1 . 1 009

1 . 09 1 1

1 , 0774

1 .0520

1

I18

1

100

55

60

30

14

100

40

1713

3

4

96

3

1

4

16

115

4

7510

14

2 11

2 18

1

11

5

1

14

15

2

9

2 11

2

15

9

7

12

3

3

0

3

3

14

2

4

25

3

5

4

4

5

3

6

6

6

5

3

4

6

7

5

5

3

6

6

7

4

6

7

7

c4

6

5

5

0

6

7

6

7

6

8

8

0

1

10

0

2

3

12

0

12

1

10

3

0

2

3

0

2

14

04

3

15

3

2

4

0

0

12

2

3

0

3

5

5

20

4

4

6

5

13

0

1

10

12

10

2

0

2

12

0

2

1

12

12

0

0

1

13

2

10

0

2

3

0

2

13

2

10

3

3

1

2

3

4

2

1

0

0

3

12

21 . 50

28. 66

29. 81

34. 46

39. 23

39.50

40. 38

41.57

42. 66

43. 81

44. 05

48.03

49. 01

50. 04

52.21

52.21

55. 75

55. 95

57. 56

58. 42

6 1.92

63. 00

66. 35

68. 05

69. 44

69. 52

70. 22

70. 22

71 . 05

71 . 29

71 .83

72. 65

72.83

74. 46

75. 80

75.98

76. 56

80. 68

80. 68

82. 16

83.51

83. 74

84. 36

85. 04

85. 21

87. 29

88.81

89. 82

9 1 . 28

94. 15

Calculated Pattern (Integrated)

0 d(A) I hk^ 2e(°) , A = 1.540598A

1 "7 "7 A o 6 V D . oy

1 o "7 /I 5 8 2 2 97.19

1 O cr <L 1 9 0 1 9 7,37

1 n o ri /i 8 3 3 9 8.04

1 .01 34 1 7 0 3 98. 95

1 n n Q "7

1 # u u o / 4 d. 4 9 9,57

1 • u u ^ t- 9 d. 1 1 0 0, 44

L • V £1 ** 11 7 1

1 r» A A /i c o no O 7 d

3 1 A o ri "3 1 U , U J5

. 9806 2 8 5 1 1 03. 54

.9760 5 5 1 4 104.22

. 95 1 6 4 9 2 10 8. 09

.9502 2 6 5 3 1 08. 32

.9470 6 1 0 0 0 1 OB. 86

.94 1 1 8 9 4 1 109.8''

.9316 8

-7 4 3 1 1 1 . 55

119
Vanadium sulfide, g-V^S

structure Calculated Pattern (Peak heights)

Tetragonal, P42/nbc (133), Z = 8. The structure o was determined by Pedersen and Gr^nvold [1959] d(A) I hkJl 20(°) „ and shows relationship to the 3-W structure type. A = 1.540598A

Atom positions [ibid.

]

8(j) 8 vanadium (1) 8(i) 8 vanadium (3) 2.502 25 3 1 1 35.86

8(j) 8 vanadixjim ( 2 ) 8(h) 8 sulfur 2.345 2 4 0 0 38 . 36

2.332 2 0 0 2 38.58

Polymorphism [ibid.] 2.272 100 3 2 1 39. 64

The material was stable below 825 °C. A tetra- 2.211 60 3 3 0 40.78

gonal polymorph, a-V3S has the space group I42m;

it is stable above 950 °C and appears also in 2.200 75 1 1 2 41 . 00

samples quenched from 1400 °C. The two struc- 2.097 45 4 2 0+ 43.10

tures are closely related. 2.045 ^5 4 1 1 44. 26

1.913 30 4 2 1 47 .50

Lattice cons|.ants [ibid.] 1 .907 60 2 2 2 47. 64

a = 9.381 A

c = 4.663 1. 840 20 5 1 0 49.50

1 .834 1 9 3 1 2 49. 68

CD cell: a = 9.381, c = 4.663, c/a = 0.4971 1 .71 1 6 5 1 1 53.50

1 . 653 9 4 0 2 55 . 54

Volume ^ 1 .605 4 3 3 2 57. 38

410.4 A^

1 . 483 4 6 2 0+ 62.58

Density 1 .464 1 5 6 1 1 63.48

(measured) 5.939 g/cm^ 1.414 1 6 2 1 66 .04

(calculated) 5.985 g/cm^ 1 .398 1 5 4 1 66.38

1.377 2 3 1 3 6 8. 04

Thermal parameters

B = 0, since absorption and temperature effects 1.351 4 4 4 2 69. 50

nearly balance each other [Pedersen and GrjzSnvold, 1.339 2 6 3 1 70 . 22

1959]

.

1 .334 14 3 2 3 70.52

1 .326 1 3 7 1 0 + 71.00

Scattering factors 1.324 14 5 3 2 71.16

v"^, s", [Cromer polynomial format: Cromer, 1972;

Cromer and Mann, 1958]

.

1 .2984 14 6 0 2 72.78

1. 29 53 1 0 4 0 3 72.98

Scale factors (integrated intensities) 1.2835 12 4 1 3 7 3. 76

Y = 0.152 X 10~^ 1. 2761 3 7 1 1 74.26

1 . 2531 9 6 4 1 75.86

References 1 .2498 7 4 2 3 76 . 10

Cromer, D. T. (1972). Private commxonication. 1 .2420 6 7 2 1 76.66

Cromer, D. T. and Mann, J. B. (1968). Acta Crys- 1 . 231

7

5 7 3 0 77.42

tallogr. A24, 321. 1.1910 7 7 3 1 80.60

Pedersen, B. and Gr^nvold, F. (1959). Acta Crys- 1 . 1878 5 5 1 3 80 .86

tallogr. 12, 1022.

1 . 1657 9 0 0 4 82.72

1 . 1530 1 5 5 5 2 83 .84

1 . 1361 2 6 4 2 85. 38

1 . 1055 2 6 6 0 88. 34

1.0947 5 6 1 3 89.44

1 .0907 I 7 5 0 89. 86

1 . 0687 8 8 3 1 92.24

1 . 06 19 5 7 5 1 93. 00

1.0476 6 8 0 2 94 .66

I .0312 7 3 3 4 96.66

1. 0231 4 8 4 1 97.68

1 .0225 4 8 2 2 97.76

1 . 01 90 6 4 2 4 98.22

1.01 14 2 9 1 1 99.22

1 .0090 2 7 1 3 99.54

120
Vanadium sulfide.

Calculated Pattern (Integrated)

d(A) I hkJl 20 (°) A = 1.540^

d. • DU 3 20 o 1 i O O • OO

A »J AV

^* Jo I 1 \J U C. 'a o c A 2.272 100 3 2 1 39.64

2.21 1 55 3 3 0 40.78

d • d\J \J D5 i

1 p A

1

Af C. V A "7 no

11 Ao

A r\U11 A 1 A 2.088 16 2 0 2 43.30

2.045 75 4 1 1 44. 26

^o nV

A oc_ 1 A 7 * A Q

1 Q rt ^ 2 AT A. A

1 Q A n I • O *f u ^ l> c t1 u AO £^ A 1.833 1 3 3 1 2 49 .70

1.711 7 5 1 1 53.50

1 "a 1 . OO O Q A*f U c. O O . 3 O

1 • ou *t

cr •aO

a od. O ' • oV

1 . fO O D U K> d • ^ f 1.482 1 6 0 1 62 .62

1.464 17 6 1 1 63.48

1 A 1 1 . * 1 O

11 D

11

£, A A A

1 "3 Q O 1 . oy ts

«X 5 1 Coo£ . o o

11 . TT3 r T 3 1 AO A A 1.351 5 4 4 2 69 .50

1 .339 1 6 3 1 70.21

o -a 7 A c= p

1 "a o T Q 1 I A 7r AU . OQW

1 - "=l 1 • f c 7 A QO

1.324 1 0 5 3 2 71.14

1. 301 3 6 4 0 72.62

1 .9Qnc^ 1X o O P 7 5 77

1 9QC^A 1 • tVOO -aJ

A U

aO 7 P OA

1 Ofl "^A 1 • OCf 1

"a 7 "a 77

1 .2760 3 7 I 1 74. 27

1.2531 1 0 6 4 1 75. 87

X . X 3 1 o c. dp 7 Oft A•+ c. a 7A 1 7

1 ^ A O O r f

11 7 A A A 1.2318 6 7 3 0 77.42

1 .1909 8 7 3 1 80.60

1 . 1 o r o o 11

-aJ

X . Z ^ ^ ' w fiu GO TO

1 . i ^ O 1 co iL Q T Q "3 O J • O J

1 . 1 360 2 6 4 2 85 . 38

1. 10 56 3 6 6 0 88.33

1.0948 6 6 1 3 89 .44

1 .0905 I 7 5 0 89. 88

1 . 0687 9 8 3 1 92.23

1 .0619 6 7 5 1 93. 01

1.0476 7 8 0 2 94 .67

-(Continued)

Calculated Pattern (Integrated)

0 d(A) I 20 (°)

„ A = 1.540598A

1 .0312 9 3 3 4 96.66

1 .0233 3 8 4 1 97.66

1. 0224 3 8 2 2 97.78

1 .0190 6 4 2 4 98. 22

1.0 113 3 9 1 1 99.23

1 .0091

1

2 7 1 3 99.52

121
CUMULATIVE INDEX TO CIRCULAR 539, VOLUMES 1-10 and MONOGRAPH 25, SECTIONS 1-14, inclusive.

Vol . or

Sec. Page

Aluminum, Al 1 11

Aluminum antimony, AlSb 4 72

Alumin\am bismuth oxide, Ali^Bi20 9 . . 11m 5 Aluminum chloride, AICI3 9m 61

Aluminum chloride hydrate

(chloraluminite) , AlCl3'6H20 7 3 Aluminum copper, Ali^Cug 11m 79

Aluminum fluoride hydroxide silicate,

topaz, AI2 (F,OH) 2SiO^ Im 4 Aluminum lithium, AltjLig 10m 98

Aluminum nickel, AlNi 6m 82

AliMinuin nitride, AIN 12m 5 Aluminum nitrate hydrate,

Al (NO3) 3'9H20 11m 6 Aluminum oxide (corundum) , a-Al20 3 9 3 Aluminum oxide hydrate (bcehmite)

,

a-Al20 3'H20 3 38

Aliiminum oxide hydrate, diaspore,

6-Al20 3'H20 3 41

Aluminum phosphate, A1(P03)3 2m 3 Aluminum phosphate (berlinite)

,

AIPO4 (trigonal) 10 3 Aluminum phosphate, AlPOLf

(orthorhombic) 10 4 Aluminum silicate (mullite)

,

Al5Si20i3 3m 3 Aluminum tungsten oxide, Al2(WO^)3 11m 7 Ammonium aluminum fluoride,

{NH4) 3AIF6 9m 5 Ammonium aluminum selenate hydrate,

NHi^Al (SeOit) 2-12H20 9m 6 Ammonium aluminum sulfate,

NH4Al(SOit)2 10m 5 Ammonium aluminxam sulfate hydrate

(tschermigite) , NHi^Al (S0:+) 2

• I2H2O 6 3 Ammonium azide, NH4N3 9 4 Ammonium beryllium fluoride,

(NHit)2BeFit 3m 5 Ammonium boron fluoride, NHi+BFi^ ... 3m 6

Ammonium bromide, NHiiBr 2 49

Ammonium cadmium chloride, NH[|CdCl3 5m 6 Ammonium cadmium sulfate,

(NHtt) 2Cd2(S0it) 3 7m 5 Ammonium cadmium sulfate hydrate,

(NKit)2Cd(SOit)2*6H20 8m 5 Ammonium calcium sulfate,

(NHi+) 2Ca2 (304) 3 8m 7 Ammonium chlorate, NH^CIO^.

(orthorhombic) 7 6

Ammonium chloride (sal-ammoniac),

NHi^Cl 1 59

Ammonium chromium sulfate hydrate,

NHi+Cr (SO4) 2'12H20 6 7 Ammonium cobalt (II) chloride,

NH4C0CI3 6m 5 Ammonium cobalt fluoride, NHitCoF3 8m 9

Further work on this program is in progress

,

and it is anticipated that additional sections

will be issued. Therefore, the cximulative 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

Ammonixati copper bromide hydrate,

(NHi+) 2CuBr4'2H20 10m 6 Ammonium copper chloride, NHljCuC13 7m 7 Ammonium copper chloride hydrate,

(NHit) 2CuClit'2H20 12m 6

Ammonium copper fluoride, NH1JCUF3 . . 11m 8 Ammonixim galliiam sulfate hydrate,

NHtjGa (SOit) 2*12H20 6 9

Ammonixim germanium fluoride,

{NHit)2GeFe 6 8

Ammonium hydrogen carbonate

(teschemacherite) , (NHit)HC03 9 5 Ammonium hydrogen phosphate,

NH[tH2P04 4 64

Ammonium iodate, NHljI0 3 10m 7 Ammonium iodide, NHi^I 4 56

Ammonium iridium chloride,

(NHtt)2lrCl6 8 6 Ammonium iron chloride hydrate,

(NH4) 2FeCl5'H20 14m 7 Ammonium iron fluoride, (NHi^.) sPeFg 9m 9

Ammonium iron sulfate, NHi+Fe (304)2 ^ Ammonium iron sulfate hydrate,

NHijFe (SO1+) 2*12H20 6 10

Ammonium lead chloride, (NH(|) 2PbCl5 11m 10

Ammonium magnesium aluminum fluoride,

NHi+MgAlFg 10m 9

Ammonium magnesium chromium oxide

hydrate, (NHij) 2Mg(Cr04) 2*6H20 8m 10

Ammonium magnesium phosphate hydrate

(struvite), MgNHitPOi^ • 6H20 3m 41

Ammonixmi manganese chloride hydrate

,

(NH4) 2MnCl4-2H20 11m 11

Ammonium manganese (II) fluoride,

NH4MnF3 5m 8

Ammonixim manganese sulfate,

(NH4) 2Mn2 {SO4) 3 7m 8

Ammoniimi manganese sulfate hydrate,

(NHi+)2Mn(SOit)2*6H20 8m 12

Ammonium mercury chloride, NH4.HgCl3 8m 14

Ammonium molybdenum oxide phosphate

hydrate, (NHij) 3 (M0O3) i2POi+'4H20 ... 8 10

Ammonium nickel (II) chloride,

NHitNiCl3 6m 6

Ammonium nickel chromium oxide

hydrate, (NHi^) 2Ni (CrOi^) 2 •5H2O 8m 16

Ammonium nitrate (nitrammite)

,

NH1+NO3 7 4 Ammonium osmium bromide, (NH4)20sBr5 3 71

Ammonium osmium chloride,

(NH4)20sCl6 Im 6 Ammonium palladium chloride,

(NH4)2PdClit 6 6

Ammonium palladium chloride,

(NHij)2PdCl6 8 7 Ammonium platinum bromide,

(NHi+)2PtBrg 9 6

Ammonium platinum chloride,

(NHit)2PtCl6 5 3 Ammonium potassium iron chloride

hydrate (kremersite)

,

(NHit,K)2FeCl5-H20 14m 8

Ammonium rhenium oxide, NHitReOi^ .... 9 7 Ammoni\am selenium bromide,

(NHi4)2SeBrg 8 4
CUMULATIVE INORGANIC INDEX Continued

Vol . or

Sec. Page

Ammonium silicon fluoride

(cryptohalite) , (NH4)2SiFg ' 5 5 Ammonium strontixxm chromium oxide,

(NHi^) 2Sr (CrO^) 2 14m 9 Ammonium sulfate (mascagnite)

,

(NH^)2S0i^ 9 8 Ammonium tellurium bromide,

(NHi+)2TeBr5 8 5 Ammonium telluriim chloride,

(NHi^)2TeCl6 8 8 Ammonium tin chloride, (NH4)2SnCl6 5 4 Ammonium vanadium oxide, NH4V0 3 ... 8 9 Ammonium zinc fluoride, NH4ZnF3 ... 8m 18

Ammonium zirconium fluoride,

(NHi+) sZrFy 6 14

Antimony, Sb 3 14

Antimony cerium, CeSb 4m 40

Antimony dysprosium, DySb 4m 41

Antimony erbium, ErSb 4m 41

Antimony (III) fluoride, SbF3 2m 4 Antimony gadolinivim, GdSb 4m 42

Antimony galliiim, GaSb 6 30

Antimony gold (aurostibite) , AuSb2. 7 18

Antimony indium, InSb 4 73

Antimony (III) iodide, Sbl3 6 15

Antimony lanthanum, LaSb 4m 42

Antimony neodymium, NdSb 4m 43

Antimony (III) oxide (senarmontite)

,

Sb20 3 (cubic) 3 31

Antimony (III) oxide, valentinite,

Sb20 3 (orthorhombic) 10 6 Antimony (IV) oxide (cervantite)

,

Sb20it 10 8

Antimony (V) oxide, Sb205 10 10

Antimony praseodymium, PrSb 4m 43

Antimony scandium, SbSc 4m 44

Antimony selenide, Sb2Se3 3m 7 Antimony silver sulfide, AgSbS2

(cubic) 5m 48

Antimony silver sulfide (miargyrite)

,

AgSbS2 (monoclinic) 5m 49

Antimony silver sulfide (pyrargyrite)

,

Ag3SbS3 (trigonal) 5m 51

Antimony silver telluride, AgSbTe2. 47

Antimony (III) sulfide (stibnite)

,

Sb2S3 5 6

Antimony telluride, Sb2Te3 3m 8 Antimony terbium, SbTb 5m 61

Antimony thorium, SbTh 4m 44

Antimony thulium, SbTm 4m 45

Antimony ytterbiijm, SbYb 4m 45

Antimony yttrium, SbY 4m 46

Arsenic, As 3 6 Arsenic cerium, AsCe 4m 51

Arsenic (III) iodide, ASI3 13m 7 Arsenic oxide (arsenolite)

,

AS2O3 (cubic) 1 51

Arsenic oxide, claudetite, AS2O3

(monoclinic) 3m 9

Barium, Ba 4 7 Barium aluminum oxide, BaAl20i4. .... 5m 11

Barium aluminum oxide, Ba3Al205 ... 12m 7 Barium arsenate, Ba3(AsOij.)2 2m 6

Barium borate, BaB^Oy 4m 6

Bariiam borate, high form, BaB204 .. 4m 4 Barium borate, BaB80i3 7m 10

Vol . or

Sec. Page

Barium bromate hydrate,

Ba(Br03)2'H20 8m 19

Barium bromide, BaBr2 10m 63

Barium bromide fluoride, BaBrF .... 10m 10

Barium bromide hydrate, BaBr2"H20 3m 10

Barium calcium nitrate,

Ba^ 25'^^. 75 (NO3) 2 12m 38

Barium calcium nitrate,

Ba.5oCa^50(N03)2 12m 38

Barium calcium nitrate,

Ba_75Ca^25 (NO3) 2 12m 38

Barium calcium tungsten oxide,

Ba2CaW06 9m 10

Barium carbonate (witherite) , BaC03

(orthorhombic) 2 54

Barium carbonate, BaC0 3 (cubic)

at 1075 °C 10 11

Barium chlorate hydrate,

Ba (CIO4) 2"3H20 2m 7 Barium chlorate hydrate,

Ba(C103) 2'H20 8m 21

Bariiam chloride, BaCl2, (cubic) ... 9m 13

Barium chloride, BaCl2,

(orthorhombic ) 9m 11

Barium chloride fluoride, BaClF ... 10m 11

Barium chloride hydrate, BaCl2'2H20 12m 9

Barium fluoride, BaF2 1 70

Barium hydroxide phosphate,

Bas (OH) (POi^) 3 11m 12

Barium iodide, Bal2 10m 65

Barium lead chloride, BaPbCli^ 11m 13

Barium lead nitrate,

Ba^gyPb^ 33 (NO3) 2 12m 40

Barium lead nitrate,

Ba^gyPb^ 33 (NO3) 2 12m 40

Barium molybdenum oxide, BaMoOi^ .... 7 7 Barium molybdenum oxide, Ba2Mo05 ... 12m 10

Barium nitrate (nitrobarite)

,

Ba(N03)2 11m 14

Bariiim oxide, BaO 9m 63

Barium oxide, Ba02 6 18

Barium phosphate, Ba3(POi^)2 12m 12

Bariiom selenide, BaSe 5m 61

Barium silicate, g-BaSi03 13m 8

Barium silicate (sanbornite)

,

e-BaSi205 13m 10

Barium silicate, Ba2Si04. 13m 12

Barium silicate, Ba2Si30g 13m 13

Barium silicate, Ba3Si05 13m 15

Barium silicate, Ba3Si50i3 13m 17

Barium silicon fluoride, BaSiFg .... 4m 7 Barium strontiiam nitrate,

Ba_25Sr^75(N03)2 12m 42

Barium strontium nitrate,

Ba.50Sr.50(NO3)2 12m 42

Barium strontium nitrate,

Ba^75Sr^25 (^03)2 12m 42

Barium sulfate (baryte), BaSOi^ 10m 12

Barium sulfide, BaS 7 8 Barium tin oxide, BaSn03 3m 11

Barium titanium oxide, BaTi03 3 45

Barixom titanium silicate (fresnoite),

Ba2TiSi208 9m 14

Barium tungsten oxide, BaWOi^ 7 9

Barium tungsten oxide, Ba2W05 12m 14
CUMULATIVE INORGANI

Vol . or

Sec. Page

Barium vanadium oxide, Ba3 (V04)2. • . • 14m 10

Barium zirconium oxide, BaZr03 5 8

Beryllium, alpha, Be 9m 64

Beryllium aluminum oxide

(chrysoberyl) , BeAl20^ 9 10

Beryllium aluminum silicate,' beryl,

Be3Al2 (SiOj) 5 9 13

Beryllium calciiam oxide, Be]^7Ca]^202 9 ^TM 89

Beryllium chromium oxide, BeCr20ij .. 10 12

Beryllium cobalt, BeCo 5m 62

Beryllium germanium oxide, Be2GeOij. 10 13

Beryllium lanthanum oxide, Be2La205 9m 65

Beryllium niobium, Be2Nb 7m 92

Beryllium oxide (bromellite) , BeO .. 1 36

Beryllium palladium, BePd 5m 62

Beryllium silicate, phenacite,

BeSi20i, 8 11

Bismuth, Bi 3 20

Bismuth cerium, BiCe 4m 46

Bismuth dysprosium, BiDy 4m 47

Bismuth erbiiim, BiEr 4m 47

Bismuth fluoride, BiF3 Im 7 Bismuth holmium, BiHo 4m 48

Bismuth (III) iodide, Bilg 6 20

Bismuth lanthanum, BiLa 4m 48

Bismuth neodymium, BiNd 4m 49

Bismuth oxide (bismite) , a-Bi203 ... 3m 15

Bismuth oxide bromide, BiOBr 8 14

Bismuth oxide chloride (bismoclite)

,

BiOCl 4 54

Bismuth oxide iodide, BiOI 9 16

Bismuth phosphate, BiPOij (monoclinic) 3m 11 Bismuth phosphate, BiPOi^ (trigonal) 3m 13

Bismuth praseodymium, BiPr 4m 49

Bismuth sulfide (bismuthinite)

,

Bi2S3 5m 13

Bismuth telliaride, BiTe 4m 50

Bismuth telluride (tellurobismuthite) , Bi2Te3 3m 16

Bismuth vanadium oxide, low form,

BiVOi^ (tetragonal) 3m 14

Bismuth vanadium oxide, high form,

BiVOi^ (monoclinic) 3m 14

Boron oxide, B2O3, phase 1 10m 70

Cadmium, Cd 3 10

Cadmixim ammine chloride,

Cd(NH3)2Cl2 10m 14

Cadmium bromide, CdBr2 9 17

Cadmium bromide chloride, CdBrCl . . . 11m 15

Cadmium carbonate (otavite) , CdC03 7 11

Cadmium cerium, CdCe 5m 63

Cadmium chlorate hydrate,

Cd(C10it)2'6H20 3m 19

Cadmium chloride, CdCl2 9 18

Cadmium chromium oxide, CdCr204 .... 5m 16

Cadmium copper, CdgCus 11m 81

Cadmium cyanide, Cd(CN)2 2m 8 Cadmium fluoride, CdF2 10m 15

Cadmium iron oxide, CdFe20it 9m 16

Cadmixam lanthanum, CdLa 5m 63

Cadmixim manganese oxide, CdMn20ij ... 10m 16

Cadmium molybdenum oxide, CdMoO^ ... 6 21

Cadmium nitrate hydrate,

Cd(N03)2'4H20 7m 93

Cadmium oxide, CdO 2 27

Cadmium oxide, CdO (ref . standard) 8m 2

INDEX - Continued

Vol • or

Sec. Page

Cadmium praseodymium, CdPr 5m 64

Cadmium selenide (cadmoselite)

,

CdSe (hexagonal) 7 12

Cadmium silicate, Cd2SiO^ 13m 19

Cadmim silicate, Cd3Si05 13m 20

Cadmium sulfate, CdSOi^ 3m 20

Cadmium sulfate hydrate,

3CdSOi^«8H20 6m 8

Cadmixm sulfate hydrate, CdS04'H20 6m 10

Cadmium sulfide (greenockite) , CdS 4 15

Cadmium telluride, CdTe 3m 21

Cadmium tungsten oxide, CdWOi^ 2m 8 Calcium, Ca 9ni 68

Calcium aluminum germanium oxide,

Ca3Al2 (GeO^) 3 10 15

Calcium aluminum hydroxide,

Ca3Al2(OH)i2 11m 16

Calcium aluminum oxide, Ca3Al20g ... 5 10

Calcium alxaminum oxide (mayenite) , Cai2Alm033 9 20

Calcium aluminum sulfate hydrate

(ettringite) , Ca6Al2S30j g • 3IH2O ... 8 3 Calcium bromide, CaBr2 11m 70

Calcium bromide hydrate, CaBr2«6H20 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

Calcium chloride (hydrophilite)

,

CaCl2 11m 18

Calcium chloride fluoride, CaClF 10m 17

Calcium chloride hydrate,

CaCl2«4H20 '. llm 73

Calcium chloride hydrate

(antarcticite) , CaCl2-6H20 12m 16

Calciimi chromium germanium oxide,

Ca3Cr2 (GeOij) 3 10 16

Calcium chromium oxide (chromatite)

,

CaCrOi^ 7 13

Calcium chromium silicate (uvarovite)

,

Ca3Cr2 (SiOi^) 3 10 17

Calcium fluoride (fluorite) , CaF2 .. 1 69

Calciiam fluoride phosphate

(fluorapatite) , Ca5F(POi^)3 3m 22

Calcium gallium germanium oxide,

Ca3Ga2 (GeOi^) 3 10 18

Calciiam hydrogen phosphate hydrate,

Ca8H2(POit)g.5H20 13m 21

Calcium hydroxide (portlandite)

,

Ca(0H)2 1 58

Calcium iodate (lautarite) , Ca (103)2 12

Calcium iodate hydrate

,

Ca(I03)2-6H20 14m 13

Calcixom iron germanium oxide,

Ca3Fe2 (GeOi^) 3 10 19

Calcium iron silicate (andradite),

Ca3Fe2Si30i2 9 22

Calcium iron silicate hydroxide, julgoldite, Ca2Fe3Si30i q (0H,0) 2 (OH) 2 10m 72

Calcium lead nitrate,

Ca^3 3Pb^57(N03)2 12m 44

Calcium lead nitrate,

Ca^gyPb^ 33 (NO3) 2 12m 44

124
CUMULATIVE INORGANIC

Vol. or

Sec. Page

Calcium magnesium silicate

(diopside), CaMg(Si03)2 5m 17

Calcium molybdenum oxide

(powellite), CaMoOt^ 6 22

Calcium nitrate, Ca(N0 3)2 7 14

Calcium oxide, (lime), CaO 1 43

Calcium oxide, (lime), CaO

(calculated pattern) 14m 49

Calcium oxide phosphate, Ca40(POi,.)2 12m 17

Calcium phosphate, g-Ca2P20 7 "^m 95

Calcium platin\am oxide, Ca^PtOg .... 10m 18

Calcium selenide, CaSe 5m 64

Calcium strontium nitrate,

Ca^ 3 3Sr^57(N0 3) 2 12m 46

Calcium strontiiam nitrate,

Ca,67Sr.33(N03)2 12m 46

Calciim sulfate (anhydrite) , CaSOj^. 4 65

Calcium sulfide (oldhamite) , CaS ... 7 15

Calcium telluride, CaTe 4m 50

Calcium titanium oxide

(perovskite) , CaTiOs 9m 17

Calciim tungsten oxide, Ca3W0g 9m 19

Calcium tungsten oxide, scheelite,

CaWOit 6 23

Carbon, diamond, C 2 5 Cerium arsenate, CeAsOi^ 4m 8 Cerium (III) chloride, CeCl3 Im 8 Cerium cobalt, CeCo2 13m 50

Cerium cobalt, Ce2itCoii 13m 51

Cerium copper, CeCug 7m 99

Cerium(III) fluoride, CeF ^ 8 17

Cerium gallium, CeGa2 13m 54

Cerium magnesium, CeMg 5m 65

Ceriiffli magnesium, CeMg 3 13m 56

Cerium nickel, CeNi2 13m 58

Cerixam niobium titanium oxide

(aeschynite) , CeNbTiOg 3m 24

Cerium nitride, CeN 4m 51

Cerium(IV) oxide (cerianite) , Ce02 1 56

Cerium phosphide, CeP 4m 52

Cerium thallium, CeTl 13m 59

Cerium thallium, CeTl3 13m 60

Cerium thallium, Ce3Tl 13m 61

Cerium (III) vanadium oxide, CeVOi^ .. Im 9

Cerium zinc, CeZn , 5m 65

Cerium zinc, CeZn3 14m 50

Ceriiom zinc, CeZns 14m 53

Cerium zinc, Ce2Zni7 14m 55

Cesium aluminum sulfate hydrate,

CsAl (SO^) 2-12H20 6 25

Cesium antimony fluoride, CsSbFg.... 4m 9

Cesi\am beryllium fluoride, CsBeF3... 9m 69

Cesium boron fluoride, CsBFt,. 8 22

Cesium bromate, CsBr0 3 8 18

Cesium bromide, CsBr 3 49

Cesium cadmium bromide, CsCdBr3

(hexagonal) 10m 20

Cesium cadmiijm chloride, CsCdCl3

(hexagonal) 5m 19

Cesium calcium chloride, CsCaCl3.... 5m 21

Cesium calcium fluoride, CsCaF3 8m 25

Cesium calcium sulfate, Cs2Ca2 (SO^.) 3 7m 12

Cesium ceriiam chloride, Cs2CeClg 14m 58

Cesium chlorate, CSCIO3 8 20

INDEX - Continued

Vol . or

Sec. Page

Cesium chlorate, CsClOif,

(orthorhombic) Im 10

Cesium chloride, CsCl 2 44

Cesium chromium oxide, CS2CrOit 3m 25

Cesium chromium sulfate hydrate,

CsCr (SOij)2'12H20 8 21

Cesium cobalt (II) chloride, CSC0CI3 6m 11

Cesiiim cobalt chloride, Cs2CoCli| ... 11m 19

Cesium copper (II) chloride, CSCUCI3 5m 22

Cesium copper chloride, CsgCuCli^ ... 11m 20

Cesiiam copper sulfate hydrate,

CS2Cu(S04) 2"6H20 7m 14

Cesium fluoride, CsF 3m 26

Cesium gallium sulfate hydrate,

CsGa(SOit)2"12H20 8 23

Cesiiam germanium fluoride, CS2GeF6 5 17

Cesiim iodide, Csl 4 47

Cesium iodine bromide, Csl2Br 7m 103

Cesium iodine chloride, CSICI2 3 50

Cesium iron chloride hydrate,

CS2FeCl5"H20 14m 14

Cesium iron sulfate hydrate,

CS2Fe (SOi,) 2*6H20 7m 16

Cesium iron sulfate hydrate,

CsFe (SOi|)2'12H20 6 28

Cesium lead (II) chloride, CsPbCl3

(tetragonal) 5m 24

Cesium lead fluoride, CsPbFs 8m 26

Cesium lithium cobalt cyanide,

CsLiCo (CN) 6 10m 79

Cesium lithiiam fluoride, CsLiF2 — . 7m 105

Cesium magnesium chromium oxide,

CS2Mg2 (CrOit) 3 8m 27

Cesiiam magnesium chromium oxide

hydrate, CS2Mg (CrOij) 2"6H20 8m 29

Cesium magnesiimi sulfate hydrate,

Cs2Mg(S0it) 2'6H20 7m 18

Cesium manganese fluoride, CsMnFs .. 10m 21

Cesium manganese sulfate hydrate,

CS2Mn(SOi4) 2*6H20 7m 20

Cesium mercury chloride, CsHgCls ... 7m 22

Cesiiim nickel (II) chloride, CsNiCls 6m 12

Cesixim nickel sulfate hydrate,

CS2Ni (SOit) 2"6H20 7m 23

Cesium nitrate, CSNO3 9 25

Cesium osmium (IV) bromide, Cs20sBr6 2m 10

Cesium osmium chloride, CS2OSCI5 ... 2m 11

Cesium platinum bromide, Cs2PtBr5 .. 8 19

Cesium platinum chloride, Cs2PtCl6 5 14

Cesium platiniam fluoride, Cs2PtF5... 6 27

Cesium selenium bromide, Cs2SeBr5 .. 8 20

Cesium silicon fluoride, Cs2SiFg ... 5 19

Cesixjm strontium chloride, CsSrCl3 6m 13

Cesium sulfate, CS2SO4 7 17

Cesium tellurium bromide, Cs2TeBrg 9 24

Cesium tin chloride, Cs2SnClg 5 16

Cesi\im vanadium sulfate hydrate,

CsV(S04) 2'12H20 Im 11

Cesixam zinc sulfate hydrate,

CS2Zn(S0Lj) 2-6H20 7m 25

Chromium, Cr 5 20

Chromium chloride, CrCl2 Hm 77 Chromium cobalt silicide, CogCrisSig 14m 62

Chromiiam fluoride, CrF2 10m 81

125
CUMULATIVE INORGANIC INDEX - Continued

Vol . or

Sec. Page

Chromium fluoride, Cr2F5 7m 108

Chromium (II I) fluoride hydrate,

CrF3'3H20 5m 25

Chromium iridium 3:1, Cr3lr 6m 14

Chromium(III) oxide, Cr203 5 22

Chromium phosphate, a-CrPOij 2m 12

Chromium phosphate, 6-CrPOi^ 9 26

Chromium rhodium 3:1, Cr3Rh 6m 15

Chromium silicide, Cr3Si 6 29

Cobalt, Co (cubic) 4m 10

Cobalt aluminum oxide, CoAl20[^ 9 27

Cobalt ammine iodide, Co(NH3)5l3 ... 10m 83

Cobalt antimony oxide, CoSb205 5m 26

Cobalt arsenide, C0AS2 4m 10

Cobalt arsenide (skutterudite)

,

C0AS3 10 21

Cobalt borate, C03 (803)2 12m 20

Cobalt bromide hydrate, CoBr2'5H20 12m 21

Cobalt (II) carbonate (spherocobaltite) , C0CO3 10 24

Cobalt chlorate hydrate,

Co(C10it)2*6H20 3m 28

Cobalt chloride hydrate, CoCl2*2H20 11m 22

Cobalt chloride hydrate, CoCl2'6H20 11m 23

Cobalt chromium oxide, CoCr204 ..... 9m 21

Cobalt copper tin, CoCu2Sn 14m 64

Cobalt dysprosium, C02Dy 13m 63

Cobalt erbium, C0 2Er 13m 64

Cobalt erbium, Co7Er2 13m 65

Cobalt fluoride, C0F2 10m 85

Cobalt fluoride hydrate, CoF2'4H20 11m 24

Cobalt gadolinium, CoGd3 13m 68

Cobalt gadolinium, C0 2Gd 13m 71

Cobalt gadolinium, C07Gd2 13m 72

Cobalt gallium hafniimi, Co2GaHf 14m 65

Cobalt gallium manganese, Co2GaMn. . . 13m 75

Cobalt gallium niobium, Co2GaNb 14m 66

Cobalt gallium oxide, CoGa20ij 10 27

Cobalt gallium tantalum, Co2GaTa. . . . 13m 76

Cobalt galliijm titanium, Co2GaTi.... 13m 77 Cobalt gallixim vanadium, Co2GaV 13m 78

Cobalt germanium, Co3Ge2 14m 67

Cobalt germanium hafnium, CoigGe7Hf5 14m 59

Cobalt germaniiim manganese, Co2GeMn. 13m 79

Cobalt germanium niobium, CoigGeyNbg 14m 71

Cobalt germanium oxide, Co2GeOL, .... 10 27

Cobalt germanium tantalxim, CoigGeyTag 14m 73.

Cobalt germanium titanium, Co2GeTi.. 13m 80

Cobalt hafnium tin, Co2HfSn 14m 75

Cobalt holmium, C02H0 14m 76

Cobalt indium. Coins 13m 81

Cobalt iodide, C0I2 4m 52

Cobalt iron arsenide (safflorite)

,

CoFeAsij 10 28

Cobalt iron oxide, CoFe20ij 9m 22

Cobalt iron sulfide, CogFeSs 14m 77

Cobalt iron vanadium,

Colt.35Fel3,l^7Vl2.l8 14m 79

Cobalt lanthanum, CoLa3 13m 83

Cobalt lutetium, C02LU 13m 86

Cobalt manganese silicide, C0 2MnSi. . 14m 81

Cobalt mercury thiocyanate,

Co[Hg(CNS)it] 2m 13

Cobalt molybdenum, C02M0 14m 82

Cobalt neodymium, Co2Nd 13m 87

Vol . or

Sec. Page

Cobalt nickel tin, Co_ ysNi^ 75Sn_ 75. . 13m 88

Cobalt nitrate hydrate,

a-Co (NO3) 2'6H20 12m 22

Cobalt (II) oxide, CoO 9 28

Cobalt (II, III) oxide, Co^Oi^ 9 29

Cobalt phosphate, Co(P03)2 13m 23

Cobalt phosphide, CoP 14m 83

Cobalt phosphide, CoP 3 14m 85

Cobalt plutoniira, C0PU2 14m 87

Cobalt Plutonium, CoPug 14m 89

Cobalt Plutonium, C02PU 14m 91

Cobalt Plutonium, C03PU 14m 92

Cobalt Plutonium, C0J7PU2 14m 94

Cobalt praseodymium, Co2Pr 14m 97

Cobalt rhodium sulfide, CogRhSg 14m 98

Cobalt ruthenium sulfide, CogRuSg... 14m 100

Cobalt samarium, CosSm 13m 90

Cobalt silicate, Co2SiOtj

(orthorhombic) 4m 11

Cobalt silicon fluoride hydrate,

CoSiF6'6H20 3m 27

Cobalt sulfate, g-CoSOi^ 2m 14

Cobalt tantalum silicide, Coi6Ta6Si7 14m 102

Cobalt thorium, Coi7Th2 12m 64

Cobalt tin, Co3Sn2 13m 92

Cobalt titanium oxide, CoTiOs 4m 13

Cobalt titanium silicide, Co j 5115817 14m 104

Cobalt tungsten oxide, CoWOi^ 4m 13

Copper, Cu 1 15

Copper ammine selenate,

Cu(NH3) i^SeOi^ 10m 87

Copper ammine sulfate hydrate,

Cu(NH3) i,S04-H2O 10m 90

Copper antimony oxide, CuSb205 5m 27

Copper (I) bromide, CuBr 4 36

Copper (I) chloride (nantokite),

CuCl 4 35

Copper fluoride hydrate, CUF2 '21120 11m 25

Copper hydrogen phosphite hydrate,

CuHP03-2H20 11m 83

Copper hydroxide carbonate,

azurite, CU3 (OH) 2 (CO3) 2 10 30

Copper hydroxide carbonate

(malachite), CU2(OH)2C03 10 31

Copper (I) iodide (marchite) , Cul ... 4 38

Copper (I) oxide (cuprite), CU2O .... 2 23

Copper (II) oxide ( tenorite )

, CuO ... 1 49

Copper phosphate, Cu(P03)2 14m 15

Copper phosphate, a-Cu2P207 7m 113

Copper sulfate (chalcocyanite)

,

CuSOit 3m 29

Copper (II) sulfide (covellite), CuS 4 13

Copper uranium oxide, CuUOij. 10m 93

Dysprosium arsenate, DyAsOi^ 3m 30

Dysprosixam arsenide, DyAs 4m 53

Dysprosium gallium oxide,

Dy3Ga50i2 2m 15

Dysprosium gold, DyAu 5m 66

Dysprosium nitride, DyN 4m 53

Dysprosium oxide, Dy203 9 30

Dysprosium silver, DyAg 5m 65

Dysprosium telluride, DyTe 4m 54

Dysprosium vanadiiam oxide, DyVOi^ ... 4m 15

Erbium arsenate, ErAsOi^ 3m 31

Erbium arsenide, ErAs 4m 54

126
CUMULATIVE INORGANIC INDEX - Continued

Erbium gallium oxide, Er 363 50]^ 2 •••• Erbium manganese oxide, ErMn03

Erbium nitride, ErN

Erbiiim oxide, Er20 3 Erbium phosphate, ErPO^

Erbium silver, ErAg

Erbium telluride, ErTe

Erbium vanadium oxide, ErVO^

Europium arsenate, EuAsOi^

Europium (II I) chloride, EUCI3

Europium gallium oxide,

EU3Ga50i2

Europium nitride, EuN

Europium oxide, EuO

Europium oxychloride, EuOCl

Europium phosphate, EuPOi^

Europium (III) vanadium oxide, EuVOi^

Gadolinium arsenate, GdAsOi^

Gadolinixim arsenide, GdAs

Gadolinium chloride hydrate,

GdCl3'6H20

Gadolinium fluoride, GdF3

Gadolinium gallium oxide,

Gd3Ga50i2

Gadolinixim indium, Gdin

Gadolinium nitride, GdN

Gadolinium oxide, Gd20 3 Gadolinium oxychloride, GdOCl

Gadolinium silver, GdAg

Gadolinium titanium oxide, Gd2Ti05

Gadolinium vanadium oxide, GdVO^. ... Gallium, Ga

Gallium arsenide, GaAs

Gallium lutetium oxide, Ga5LU30;^ 2 • • • Gallium magnesium, Ga2Mg

Gallium magnesium, Ga5Mg2

Gallixun neodymium oxide, Ga5Nd30]^2--

Galliiam oxide, a-Ga203

Gallium phosphate (a-quartz type)

,

GaPOtj

Gallium phosphate hydrate,

GaPOij.-2H20

Gallium samarium oxide, Ga5Sm30]^2* • • Gallium ytterbium oxide, Ga5Yb30]^2''

Gallium yttrium oxide, Ga5Y30]^2

Germanium, Ge

Germanium iodide, Gel2

Germanium (IV) iodide, Geliy

Germanium oxide, Ge02 (hexagonal)

(low form)

Germanium oxide, Ge02

(tetragonal) (high form)

Gold, Au

Gold (I) cyanide, AuCN

Gold holmium, AuHo

Gold magnesium, AuMg

Gold niobiiom, AuNb3

Gold potassium cyanide, AuK(CN)2

Gold tin 1:1, AuSn

Gold titanium 1:3, AuTi3

Gold vanadi'jm, AUV3

Hafnium, Hf

Holmium arsenate, HoAsOi^. Holmium fluoride, H0F3

Holmium nitride, HoN

Vol . or Vol . or

Sec. Page Sec. Page

Ira 12 9 32

2m 16 4m 59

4m 55 5m 68

8 25 Holmium vanadium oxide, HoVOi^. 4m 18

9 31 7 54

5m 67 7m 84

4m 55 9m 71

5m 29 Hydrogen borate (metaborite )

,

3m 32 4m 27

Im 13 5 28

8m 104

2m 17 Hydrogen phosphate hydrate.

4m 56 H3POij'l2H20 12m 56

4m 56 12m 34 Im 13 3 12

11m 26 3m 35

4m 16 5 26

4m 17 8 29

4m 57 11m 30

3 16

7m 118 4 9 Im 14 6m 19

Iridium oxide, Ir02 4m 19

2m 18 6m 20

5m 67 Iridium vanadium, IrV3 6m 21

4m 57 4 3 Im 16 Im 19

Im 17 Iron arsenide (loellingite) , FeAs2 10 34

6m 87 4m 59

8m 32 Iron chloride hydrate, FeCl2'2H20 .. 11m 32

5m 30 Iron fluoride hydrate, FeF2*4H20 ... 11m 90

2 9 Iron hydroxide sulfate hydrate.

3m 33 lOm 95

2m 22 4m 60

12m 48 Iron (II, III) oxide (magnetite).

12m 51 FesO^ 5m 31

Im 34 Iron sulfate hydrate (melanterite)

,

4 25 FeSO^«7H20 8m 38

5 29

8 27 12m 67

3m 36

8m 34 4m 60

Im 42 Im 20

Im 49 Im 20

Im 50 7 21

1 18 5m 69

4m 58 Lanthanum niobium titanium oxide.

5 25 LaNbTiOg 3m 37

Lanthanum nitrate hydrate.

1 51 8m 40

4m 61

8 28 3 33

1 33 7 22

10 33 5m 69

5m 68 4m 61

6m 83 5m 70

6m 16 1 34

8m 36 4m 19

7 19 2 47

6m 17 11m 33

5m 18 lOm 25

3 18 Lead chloride (cotunnite), PbCl2 ... 12m 23

3m 34 Lead carbonate (cerussite) , PbCO 3 2 56

10m 23 Lead chloride fluoride (matlockite)

,

4m 58 13m 25

127
CUMULATIVE INORGANIC INDEX - Continued

Vol . or

Sec. Page

Lead chromium oxide, Pb2Cr05 14m 16

Lead fluoride , a-PbF2

(orthorhombic) 5 31

Lead fluoride, B-PbF2 (c\ibic) 5 33

Lead fluoride iodide, PbFI 10m 26

Lead hydrogen arsenate (schultenite)

,

PbHAsOij 14m 18

Lead hydroxide phosphate,

Pbs (PO4) 3OH 8 33

Lead (II) iodide, Pbl2 5 34

Lead molybdenum oxide (wulfenite)

,

PbMoOi^ 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), Pb30it.. 8 32

Lead oxide sulfate, PbsOsSOi^ 10m 27

Lead oxybromide, Pb302Br2 5m 32

Lead selenide (clausthalite) , PbSe.. 5 38

Lead strontium nitrate,

Pb.3 3Sr.6 7(N03)2 12m 53

Lead strontixim nitrate,

Pb_67Sr_ 33 (N03)2 12m 53

Lead sulfate (anglesite) , PbSOi^ 3 67

Lead sulfide (galena), PbS 2 18

Lead tin oxide, Pb2SnOi^ 10m 29

Lead titanium oxide (macedonite)

,

PbTi03 5 39

Lead tungsten oxide (stolzite),

PbWOi^ (tetragonal) 5m 34

Lead uranium oxide, Pb3U06 8m 109

Lithiian aluminum fluoride,

a-Li3AlFg 8m 111

Lithium arsenate, Li3AsOi^ 2m 19

Lithium azide, LiN3 8m 113

Lithium barium fluoride, LiBaF3 .... 5m 35

Lithium beryllium fluoride, Li2BeFi+ 7m 126

Lithiiam borate, Li2Bi,.07 8m 114

Lithium bromide, LiBr 4 30

Lithium carbonate, Li2C03 8m 42

Lithium chlorate hydrate,

LiC10itOH20 8 34

Lithium chloride, LiCl 1 62

Lithium fluoride, LiF 1 51

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

Lithivun molybdenum oxide, Li2MoOi|

(trigonal) Im 23

Lithium niobium oxide, LiNb03 6m 22

Lithium nitrate, LiN03 7 27

Lithium oxide, Li20 Im 25

Lithim phosphate hydrate,

Li3P309'3H20 2m 20

Lithium phosphate, low form (lithiophosphate) , Li3P0i, 4m 21

Lithium phosphate, high form,

Li3P0it 3m 39

Lithium potassium sulfate, KLiSOi^... 3m 43

Lithium rubidium fluoride, LiRbP2 . . 7m 128

Lithium selenide, Li2Se 10m 100

Lithium silicate, Li2Si03 14m 19

Vol . or

Sec. Page

Lithium silver bromide,

Li^2^'3.8^^ 12m 55

Lithium silver bromide,

Li^^Ag_gBr 12m 55

Lithium silver bromide,

Li^gAg^i^Br 12m 55

Lithiiam silver bromide,

Li^8*g.2Br 12m 55

Lithixm sodium aluminum fluoride,

cryolithionite, Li3Na3Al2Fi2 9m 23

Lithium sodium sulfate, LiNaSOi^ .... 6m 24

Lithium sulfate, Li2SOi4. 6m 26

Lithium sulfate hydrate,

Li2SOit«H20 4m 22

Lithium sulfide, Li2S 10m 101

Lithium tantalxjm oxide, LiTa03 14m 20

Lithium telluride, Li2Te 10m 102

Lithium tungsten oxide, Li2WOi4. (trigonal) Im 25

Lithium tungsten oxide hydrate,

Li2W04'J5H20 2m 20

Lithium uranium fluoride, LiUFs .... 7m 131

Lutetium arsenate, LuAsOi^ 5m 36

Lutetium manganese oxide, LuMn03 ... 2m 23

Lutetium nitride, LuN 4m 62

Lutetium oxide, LU2D3 Im 27 Lutetium vanadium oxide, LuVOi^ 5m 37

Magnesixan, Mg 1 10

Magnesium aluminum oxide (spinel)

,

MgAl204 9m 25

Magnesium aluminum silicate (low

cordierite), Mg2Al^Si502^ 3 (orthorhombic) Im 28

Magnesium alijminum silicate

(indialite) Mg2Ali^Si50i

3

(hexagonal) Im 29

Magnesium aluminiom silicate

(pyrope), Mg3Al2 (SiO^) 2 4m 24

Magnesiimi borate, Mg2B205

(triclinic) 4m 25

Magnesium bromide, MgBr2 4m 62

Magnesiimi bromide hydrate,

MgBr2'6H20 11m 35

Magnesium carbonate (magnesite)

,

MgC0 3 7 28

Magnesium cerium nitrate hydrate,

Mg3Ce2 (NO3) 1 2'24H20 10 20

Magnesixm chlorate hydrate,

Mg(C10it)2'6H20 7m 30

Magnesixra chloride (chloromagnesite), MgCl2 11m 94

Magnesium chloride hydrate

,

MgCl2'12H20 7m 135

Magnesium chloride hydrate

(bischofite) , MgCl2'6H20 11m 37

Magnesium chromium oxide

(magnesiochromite) , MgCr20i, 9 34

Magnesium fluoride (sellaite) , MgF2 4 33

Magnesium fluoride silicate

(humite), Mg7F2Si30i2 ln> 30

Magnesium fluoride silicate

(norbergite) , Mg3F2SiO^ 10 39

Magnesium gallium oxide, MgGa20ij ... 10 36

Magnesium germanium oxide,

Mg2GeO[t (cubic) 10 37

128
CUMULATIVE INORGANIC INDEX - Continued

Magnesiiim germanium oxide, Mg2GeO^

(orthorhombic) •. Magnesiiim hydrogen phosphate

hydrate, newberyite, MgHPOi^. • 3H2O .. Magnesium hydroxide (brucite)

,

Mg (OH) 2 Magnesium iron hydroxide carbonate

hydrate , pyroaurite

,

MggFe2 (OH) i6C03'4H20, phase II Magnesixim iron hydroxide carbonate

hydrate, sjOgrenite,

Mg5Fe2 (OH) igC0 3«4H20, phase I Magnesium lanthanum nitrate

hydrate, Mg3La2(N03) ^2'24H20

Magnesium manganese oxide, MgMn20£j

Magnesium mercury, MgHg

Magnesixim molybdenum oxide, MgMoOi^

Magnesium nickel oxide, MgNi02

Magnesium oxide (periclase) , MgO ... Magnesium phosphate, Mg(P03)2

Magnesium phosphate, a-Mg2P207

Magnesium selenide, MgSe

Magnesium selenite hydrate,

MgSe0 3'6H20

Magnesium silicate, enstatite,

MgSi0 3 Magnesium silicate (forsterite)

,

Mg2Si0i^

MagnesiiMi sulfate hydrate

(epsomite) , MgS04«7H20

Magnesium sulfide, MgS

Magnesium sulfite hydrate,

MgS03'6H20

Magnesium tin, Mg2Sn

Magnesium tin oxide, Mg2Sn0i^

Magnesixim titanium oxide

(geikielite) , MgTi03

Magnesium titanium oxide, Mg2TiOi^ .. Magnesium tungsten oxide, MgWOi^ .... Manganese, a-Mn

Manganese aluminum oxide (galaxite)

,

MnAl20i^

Manganese bromide, MnBr2

Manganese (II) carbonate

(rhodochrosite) , MnC0 3 Manganese chloride (scacchite),

MnCl2

Manganese chloride hydrate,

MnCl2'2H20

Manganese chloride hydrate,

MnCl2'4H20

Mangainese cobalt oxide, MnCo20i^ .... Manganese fluoride, MnF2

Manganese iodide, Mnl2

Manganese iron oxide ( jacobsite)

,

MnFe20^

Manganese (II) oxide (manganosite)

,

MnO

Manganese oxide (hausmannite) , Mn30^. Manganese oxide (bixbyite)

,

a-Mn203

Manganese oxide (pyrolusite)

,

B-Mn02

Manganese oxide hydroxide, groutite,

a-MnOOH

Vol. or Vol. or

Sec. Page Sec. Page

14m 21

10 38 10 41

Manganese sulfide (alabandite)

,

7m 139 4 11

Manganese (II) tungsten oxide

6 30 2m 24

Manganese vanadium oxide, Mn2V207 .. 9m 75

Mercury amide chloride, HgNH2Cl .... 10m 40

10m 104 Mercury ammine chloride.

Hg(NH3)2Cl2 11m 39

10m 107

10m 103 10m 110

7 33

Im 22 Mercury (I) chloride (calomel).

10m 35 13m 30

6m 84 13m 29

7m 28 Mercury chloride sulfide,

lOm 36 8m 118

1 37 6 35

13m 26 2m 25

9m 73 4 49

5m 70 Mercury (II) iodide, Hgl2 (tetragonal) 7m 32

Mercury (II) oxide (montroydite) , HgO 9 39

8m 116 Mercury (II) selenide (tiemannite)

,

HgSe 7 35

6 32 Mercury (II) sulfide (cinnabar).

4 17

1 83 Mercury (II) sulfide (metacinnabar )

,

HgS (cubic) 4 21

7 30 1 20

7 31 10m 115

6m 28

9m 26 Molybdeniam oxide (molybdite) , M0O3 3 30

5 41 Molybdenum sulfide (molybdenite).

10m 37 5 47

4m 28

5 43 4m 64

12m 25 Im 32

13m 27 Im 33

7m 142 8 36

4 26

9 35 8 37

4m 63 11m 40

5m 71

7 32 5m 71

Neodymium vanadiiim oxide, NdVOij. .... 4m 30

8m 43 4m 54

1 13

11m 38 9 42

Nickel arsenide 1:2 (rammelsbergite)

,

9m 28 10 42

9m 30 Nickel arsenic sulfide

lOm 105 Im 35

4m 63 10m 119

Nickel (II) carbonate, NiC03

9 36 Im 36

9m 81

5 45 Nickel chloride hydrate.

10m 38 NiCl2'6H20 11m 42

10m 121

11m 95 Nickel fluoride hydrate, NiF2'4H20 11m 43

10 45

lOm 39 Nickel germanium oxide, Ni2Ge0ij .... 9 43

Nickel iron oxide (trevorite)

,

11m 97 10 44

129
CUMULATIVE INORGANIC INDEX - Continued

Vol . or

Sec. Page

Vol. or

Sec. Page

Nickel nitrate hydrate,

Ni (NO3) 2*6H20

Nickel (II) oxide (bunsenite) , NiO .. Nickel phosphate, Ni(P03)2

Nickel phosphide, Nij2P5

Nickel silicon fluoride hydrate,

NiSiFg'6H20

Nickel sulfate, NiSO^

Nickel sulfate hydrate (retger site)

,

NiS0i^'6H20

Nickel sulfide, millerite, NiS

Nickel tungsten oxide, NiWOi,

Nickel yttrium, Ni3y

Niobium osmixom, Nb30s

Niobixim oxychloride, NbOCl3

Niobium platinum, Nb3Pt

Niobium silicide, NbSi2

Osmixan, Os

Osmi\am titanium, OsTi

Palladium, Pd

Palladium hydride, PdHg ygg

Palladium oxide, PdO

Palladium vanadium, PdV3

Phosphorus bromide, PBry

Phosphorus oxide (stable form I),

P2O5 (orthorhombic)

Phosphorus oxide (stable form II),

P2O5 (orthorhombic)

Phosphorus oxide (metastable form)

,

Pi+Oj^O (rhombohedral)

Platinum, Pt

Platinum titanium 1:3, PtTi3

Platinum vanadium, PtV3

Plutonium arsenide, PuAs

Plutonium phosphide, PuP

Plutonium telluride, PuTe

Potassium alxmiinum sulfate,

KAl(S0i^)2

Potassium aluminum sulfate hydrate

(potash alum) , KAl (S0^) 2 • I2H2O

Potassium barium chromium oxide,

K2Ba(CrO^)2

Potassixim barium molybdenum oxide,

K2Ba (M0O4) 2 Potassium barium nickel nitrite,

K2BaNi (NO2) 6 Potassium borohydride, KBHi^ Potassium bromate, KBr03

Potassium bromide, KBr

Potassium bromide chloride,

KBro.sClo.S

Potassium bromide iodide,

KBr^33l,67

Potassium bromide iodide,

^^.67^.33

Potassium cadmium fluoride, KCdF3 .. Potassium cadmium sulfate,

K2Cd2(SOit)3

Potassium calcixim carbonate

(fairchildite) , K2Ca (063)2

Potassium calcium chloride, KCaCl3..

Potassium calcium fluoride, KCaI'3 .. Potassium calcium magnesium sulfate,

K2CaMg (SOi^) 3

12m 26

1 47

14m 22

9m 83

8 38

2m 26

7 36 Im 37

2m 27

10m 123

6m 30

7m 148

6m 31

8 39

4 8 6m 85

1 21

5m 72

4 27

5m 32

7m 150

9m 86

9m 88

9m 91

1 31

5m 33

6m 34

4m 65

4m 65

4m 65

9m 31

6 36

14m 23

14m 24

9m 32

9 44

7 38

1 66

8m 46

11m 44

11m 45

8m 47

7m 34

8m 48

7m 36

8m 49

7m 37

Potassium calcium nickel nitrite,

K2CaNi(N02)6

Potassium calcium sulfate,

K2Ca2 004)3

Potassium calciiim sulfate hydrate

(syngenite), K2Ca (SOi^) 2 •H2O

Potassiimi cerium fluoride, g-KCeFi^

Potassium chlorate, KCIO3

Potassium chlorate, KCIOlj

Potassium chloride (sylvite) , KCl .. Potassium chromium oxide, K3CrOg ... Potassium chromium oxide sulfate,

K2(Cr04) ,33(SOi,)

Potassiim chromium oxide sulfate,

K2(CrOi,) ^67(SOi,) ^33

Potassium chromixm sulfate hydrate,

KCr (SOij) 2*12H20

Potassium cobalt (II) fluoride,

KC0F3

Potassium cobalt fluoride, K2CoFlj .. Potassium cobalt nitrite,

K3Co(N02)6

Potassium cobalt (II) sulfate,

K2Co2(SOi,)3

Potassivun copper chloride, KCUCI3 .. Potassium copper chloride hydrate

(mitscherlichite) , K2CuClit'2H20

Potassium copper (II) fluoride,

KCUF3

Potassivim cyanate, KCNO

Potassium cyanide, KCN

Potassium fluoride, KF

Potassiiun germanium fluoride, K2GeF5

Potassium hydrogen arsenate,

KH2AsOit

Potassium hydrogen phosphate,

KH2PO4

Potassium hydroxide, KOH at 300 °C Potassium iodate, KIOij. Potassium iodide, KI Potassium iron chloride hydrate

(erythrosiderite) , K2FeCl5'H20

Potassium iron cyanide, K3Fe (CN) 5 .. Potassium iron (II) fluoride, KFeF3

Potassiiam iron fluoride, K3FeFg .... Potassium lead chloride, KPb2Cl5....

Potassium lead chromium oxide,

K2Pb (CrOi^) 2 Potassium lead molybdenum oxide,

K2Pb(MoOit) 2 Potassim lead sulfate (palmierite)

,

K2Pb (SOit) 2 Potassium magnesium chloride hydrate

(carnallite) , KMgCl3'6H20

Potassium magnesium chromium oxide,

K2Mg2 (CrOi|) 3 Potassium magnesi\mi fluoride,

KMgF3

Potassium magnesiijm fluoride,

K2MgFit

Potassium magnesium selenate hydrate,

K2Mg (SeOi|) 2'6H20

Potassium magnesium sulfate

(langbeinite) , K2Mg2 (30^)3

9m 33

7m 39

14m 25

12m 59

3m 42

6 43

1 65

3m 44

12m 28

12m 27

6 39

6m 37

11m 46

9 45

6m 35

7m 41

9m 34

6m 38

7 39

1 77

1 64

6 41

Im 38

3 69

4m 56

7 41

1 68

14m 27

9m 35

6m 39

9m 37

13m 33

14m 28

14m 29

14m 30

8m 50

8m 52

6m 42

10m 42

10m 43

6m 40

130
CUMULATIVE INORGANIC INDEX - Continued

Potassium magnesium sulfate hydrate

(picromerite) , KjMg (SOj^) 2*6H20 .... Potassium manganese (II) fluoride,

KMnF3

Potassi\am manganese oxide, KMnOi^ ... Potassixm manganese (II) sulfate

(manganolangbeinite) , K2Mn2 (SOi^) 3 Potassium molybdenum oxide phosphate

hydrate, K2 (M0O3) i2POit*4H20

Potassium nickel fluoride, KNiF3 ... Potassiixm nickel fluoride, K2NiF4 .. Potassium nickel (II) sulfate,

K2Ni2(SOit) 3 Potassium niobium fluoride, K2NbF7

Potassium nitrate (niter), KNO3 .... Potassium nitrite, KNO2

Potassium nitroso ruthenium chloride,

K2(NO)RuCl5

Potassium oxide, K2O

Potassium platinum bromide, K2PtBr5

Potassium platinum chloride,

K2PtCl6

Potassium platinum fluoride, K2PtFg

Potassium rheniim chloride,

K2ReCl5

Potassium rhenium oxide, KReO^

Potassium rubidixam chloride,

Ko.5Rbo.5Cl

Potassium rubidium chromiiim oxide,

KRbCrOi4

Potassium ruthenium chloride,

K2RUCI6

Potassium ruthenium oxide chloride

hydrate, KitRu20Clio'H20

Potassium selenate, K2SeO[^

Potassium selenide, K2Se

Potassium selenium bromide, K2SeBre

Potassium silicon fluoride

(hieratite) , K2SiF5

Potassium silver cyanide, KAg(CN)2

Potassium sodiijm aluminum fluoride

(elpasolite) , K2NaAlFg

Potassium sodium bromide,

K.zNa^sBr

Potassiiim sodium bromide,

K^i^.Na^6Br

Potassium sodium bromide,

K.eNa.^Br

Potassium sodium bromide,

K_8Na_2Br

Potassium sodium chloride,

• K.2Na_8Cl

Potassium sodium chloride,

K.itNa.gCl

Potassium sodium chloride,

K.6Na.itCl

Potassium sodium chloride,

K.8Na.2Cl

Potassium sodium sulfate,

K.6 7Nai.3 3SOi,

Potassium sodium sulfate, KNaSOi^ ... Potassium sodium sulfate

(aphthitalite) , K3Na(SOi^)2

Potassium strontium sulfate

(kalistrontite) , K2Sr(SO[^)2

Vol nr Vol . or raye S6C

.

Page

Pn "h A <=; c: 1 1 iTTi •^n1"F;=i"l"f=> Kn^f-.O-i 9m QQZf^

OiLl Pot* ^ w aa. 0c; 0q J,

-i iiTn l_Ull OLIJ-JUCI^C c;n"|-Fa+-(=i (\ ?\y ClJl. n^PiT\\ CI 11 J. ^ / / '''^y K^^Oi 3 f^O o z Potassium sulfide ^ K2S 10m 127 om Pol" A c; Q "i nin t*^l Inyir^o To X1 QmULll X1 Z9ftO

7 AO Po"t"^ ^ -J iiTTi f-'h -i "hf^ KPN^ Q 44

u' U.C1. 0 0 X Lull L>Xil W11J.>_'J LLIC: f IVyOilVvXC « • D o fto 6m 3: \J Ud0 0 J. LULL L. J. L-dXi X LliU J. J. ULJl. J-UCf rvOJ-XITC 7

Pol" C\J UClOc; c0 Xn nmLLlU t"nnrTc;-|-cin L>LLI ovir?*=» T^,^Ta70i 1^ oOCli \J jF^XKXkz / -^9 '» \J / . • • • • X1 XIll T m 47

Q0 A'k w ^ O -L. LLLll V CLl ICILI X LUi 1 w -i-^-^ C ^ IX V w O * « • « Oil I

/III AO Pot* r3 ^ w c; i nm c i n n hTom i p \\\jc\ypi t" L* U1^ ^ fl^ L4JIII ^^1 1 will XLi ^ ^J; L4 L« C ^

1 flTTl KZnBr 3 •2H2O 11m X w*! Potassium zinc Fliioiridp KZnP-i 5 51

oin Af\ Pot" L W l^dL^i 3 0 -1. "i nmLUtl ^^inr^ J.11L> J-FlnoT'iHf^ A. LIwJ- J_L1C Tf^ ^nP f ^ IX • > • X1 OmWILL 'i D

OIll X1 ^0C\VJ Po1"f5 ^ Vih' L«L4 »^ ^

c U>i nmLUtl ^7 ^1"i n1 r* *^L^L1 i XLIC i H (=» h*j ^^"^y^d L.W f J ^0 KZnl3 • 2H2O 11m 107

-71(1 ^0 Pni" cr -J nm 7 1 n r* 1 "F;^ l"*^ "Zn « / ^ -L L/ O-I- LUll ^J.J1L> OLlJ.XClLi\I. ^ ' 0 X"^^ LL / A J** Potassium zinc sulfate hyciirate/

2m 9Q K2Zn (SOi^) 2

* 6H2O 7m 43

1 dm Pnt X L/ ^a k3 0<=; -1. ] Tim LUll £j^ Jmi i nL\mi n V dln^iICLLl-Li iLUll im ovWiA-LL4iC i rip^ H\7H •''^ j LIXyj^tCI HoL-C f Q AC\ KoZnoVn /^Oo 0 • 1 6H0O 3m A ^

^Potr? w 0R liJ ^ Xi iim LULl ^.^ Xi J.T*pon L^ L./1 1 i nmLUll "Fl 1- -L noTi LlwX Hp»^ « 13m 34 9 H D AO PTr? ^POf^vm 1 nm ^v^f^n^^'hA P*rAqOi 4m .3 Z9 Piraseodymium ar'senide PirAs Am1111 ft?

^lll 9Tn 9ft PT*;=i ^podvm'i nm phlnTirJ*^ PvPl Im

Q0 A'{ 'iX Pt"^ ciP'Orlvm "i nm flnovif^o PyT*'-^ cD D Z

Py;=^ J- Li "^pinrlvm --X^^Ll^y ILl-L.i nmLUll nwnVi11 "i H o PvOP 1 1 J_ wJ_ J.L4iC / i X. WV J. • q 47

Pm / 0 Pt;^ "^if^^oH vm "i 1 im c?nl"Firl*=i Pvc; A7

T^yR ^ J- t-i poH w vm i nm v;=i n^r? "i i im ov i H (=• V>y\7C\ < ' k-A 111 X LUtl V C4l luL^ -U LULl ^ ^ XT ^ V u 5m 40

1 Om 9Q PTa ^por? vm i nm zino Py^n 5m 7/ z9 RVipn "i nm Rp 2 X o RVioH 1 nm RH J Q

Rhodium vanadium, RhV3 6m 56 xu AO Rnhiriinm -I. Li J- LUll ^1CI. nm "innm c:n1 'F^i't^ Vi\7(^ f'c^ J. LUI 1-1-1 1 LUll O LIJ. J. u L-C: 1 1 V Li J- d L-C /

yill A^X1 RbAl (SO] ) o • 1 2H-^0 D AA XZO 1 9A RnViif^ "i nm <=^m i rip Rh^JM/^ Sm 7 8 41 Rubidium barium chromium oxide

,

RboBa fCrOp ) o 1 Am o z9 5 Rubidium biromate RbBir0 3 Q 4 ^

OIIL 7ft / 0 Rnb ) "i nm hTom i H p RhRy 7 4 Rubidium cadmium chloride , high

A'\ form RbCdCl ^ fl-pt-raaons 1 1 5m 4 Rubidium J-X ^A^^ -^^4 -1- ^lUtl cadmiuin \^ u^iAlllX LUll chloridp L^ 1 1 XV-' 4- X , _LlowL/ W J_foTm LJ J. Ill , 12m fi9 oz RbCdClo (orthorhombic

)

5m 41

Rubidium LXLiJ-^ -L-V-4 .J^ LUll cadminm L^ C4LUII X LUll Ocjnlfa'hp Li -L. X. Ci Li W f

JL ^Lll f^9 oz RboCd-i (SOi ) / III 4 ^ Rubidium calpinm nhloridp

oz 7m/ 111 47

rVLLUXLi J-LU.ll L<C1XL>XLU11 XXUOXXLlC/

X ^llt f;9 RhP;^F o omftm t^7 RnhiHinm n^lr'inm cn1'FA+*o Do RhoP;^o f'^Oi ) o 7m/ 111 4ft fiO Rnbidinm chloy^'f'P RhPln'> QO 47

X 0 J RnVi 1 rii nm nVi 1 oT".a l-o RHP 1 O i 9m

Rnlri "i nm r'nioynr^o RViPl A*± A 1 *±x xzm D-3 J\RnVii LLyJ -L rlLi X"i nmIXlll cViTom L'iiX UlllXLUU n nm ovnrlo L^AXLiC PVi^Ov"!^.

/ l\Uy\^X\JLi. • • "^m RnViidinm fViyomnnm Gnl'Fa+-Q hxr/^ya+'ci

X1 ^Itl Om D J RbCr f SOi ) n •I 2HoO D 47

Rubidium LiJ«y ^LA ^ LUll cobalt VVS^^L^ W f

V ITX /

1 ohloridp L' 1 l-L X. ^LiW f 6m 48 RbCoClo 6m 57

6m 50 Rubidium cobalt fluoride, RbCoF3 ... 8m 58

Rxibidiiom cobalt sulfate.

6m 52 8m 59

Rubidium copper chloride hydrate.

14m 31 10m 47

131
CUMULATIVE INORGANIC INDEX - Continued

Vol . or

Sec. Page

Rubidiiim copper sulfate hydrate,

Rb2Cu(S04)2*6H20 an 61

Rubidi\jin fluoride, RbF 8m 63

Rubidium iodate, RblOi^. 2m 31

Rubidium iodide, Rbl 4 43

Rubidium iron chloride hydrate,

Rb2FeCl5»H20 14m 33

Rubidium iron sulfate hydrate,

Rb2Fe(SOi^)2'6H20 8m 64

Rubidium lead chromium oxide,

Rb2Pb(CrOi^)2 14m 34

Rubidium magnesium chromium oxide,

Rb2Mg2 (CrOi^) 3 8m 66

Rubidium magnesium chromium oxide

hydrate, Rb2Mg (CrOi^) 2*6H20 8m 68

Rubidium magnesium sulfate,

Rb2Mg2 (304)3

Rubidium magnesium sulfate hydrate,

Rb2Mg(S04)2'6H20 8m 70

Rubidiiun manganese (II) fluoride,

RbMnF3 5m 44

Rubidiirai manganese sulfate,

Rb2Mn2 (SOij) 3 7m 52

Rubidium nickel (II) chloride,

RbNiCl3 6m 58

Rxibidium nickel sulfate,

Rb2Ni2(S04)3 8m 72

Rubidium nickel sulfate hydrate,

Rb2Ni (SOij) 2'6H20 8m 74

Rubidium nitrate, RbN03 (trigonal) 5m 45

Rubidium platinum chloride,

Rb2PtCl6 5 53 Rubidium platinum fluoride,

Rb2PtFe 6 48

Rubidium selenate, Rb2SeOi^ 9m 44

Rubidium silicon fluoride,

Rb2SiF6 6 49

Rubidium strontium chloride,

RbSrCl3 7m 54

Rubidium sulfate, Rb2S0i^ 8 48

Rubidium tellurium bromide,

Rb2TeBr6 8 46

Rubidium tellurium chloride,

Rb2TeCl6 8 48

Rubidium tin chloride, Rb2SnCl5 .... 6 46

Rubidium zinc fluoride, RbZnF3 7m 57 Rubidi\jm zinc sulfate hydrate,

Rb2Zn(S0it) 2*6H20 7m 55

Rutheni\am, Ru 4 5 Ruthenium titanium, RuTi 6m 86

Samarium arsenate, SmAsOi^ 4m 33

Samarium arsenide, SmAs 4m 68

Samariiim chloride, SmCl3 Im 40

Samarium fluoride, SmF3 Im 41

Samarium oxide, Sm203 (cubic) 4m 34

Samariiam oxychloride, SmOCl Im 43

Samari\jm silver, SmAg 5m 73

Samarium tin oxide, Sm2Sn207 8m 77 Samarium vanadium oxide, SmVOt^ 5m 47

Scandium arsenate, ScAsOi^ 4m 35

Scandium arsenide, ScAs 4m 68

Scandium oxide, SC2O3 3 27 Scandium phosphate, ScPO^ 8 50

Scandi\am silicate (thortveitite) , Sc2Si207 7m 58

Vol. or

Sec. Page

Selenium, Se 5 54

Selenium oxide (selenolite) , Se02 .. 7m 60

Silicon, Si 13m 35

Silicon, Si (reference standard) ... 12m 2 Silicon nitride, B-SisNi^ 14m 116

Silicon oxide (a or low cristobalite)

,

Si02 (tetragonal) 10 48

Silicon oxide (a or low quartz)

,

Si02 (hexagonal) 3 24

Silicon oxide (6 or high cristobalite),

Si02 (cubic) 1 42

Silver, Ag 1 23

Silver, Ag (reference standard) .... 8m 2 Silver arsenate, AgsAsOi^ 5 56

Silver arsenic sulfide, xanthoconite,

Ag3AsS3 8m 126

Silver bromate, AgBrOs 5 57

Silver bromide (bromargyrite) , AgBr 4 46

Silver carbonate, Ag2C0 3 13m

Silver chlorate, AgC103 7 44

Silver chloride (chlorargyrite) , AgCl 4 44

Silver chromium oxide, Ag2Cr04 12m 30

Silver cyanide, AgCN 9m 48

Silver fluoride, Ag2F 5m 53

Silver iodate, AglO^ 9 49

Silver iodide (iodalrgyrite) , Agl

(hexagonal) 8 51

Silver iodide, yAgI (cubic) 9 48

Silver manganese oxide, AgMnOi^. 7m 155

Silver molybdenum oxide, Ag2^oO^ ... 7 45

Silver nitrate, AgN0 3 5 59

Silver nitrite, AgN02 5 60

Silver oxide, Ag20 . Im 45

Silver (II) oxide nitrate, Ag708N03 4 61

Silver phosphate, Ag3P0it 5 62

Silver rhenium oxide, AgReOij 8 53

Silver selenate, Ag2Se04 2m 32

Silver sodium chloride, Agg^sNaQ^sCl 8m 79

Silver sulfate, Ag2S0it 13m 37

Silver sulfide (acanthite) , Ag2S ... 10 51

Silver terbiijm, AgTb 5m 74

Silver thulium, AgTm 5m 74

Silver yttrium, AgY 5m 75

Sodium, Na 9m 105

Sodium aliaminum chloride silicate,

sodalite, Na8AlgCl2 (SiO^) 5 7m 158

Sodium azide, a-NaN3, at -90 to -100 °C 8m 129

Sodixam azide, g-NaN3 8m 130

Sodium beryllium calcium aluminum

fluoride oxide silicate, meliphanite,

(Nao.63Cai.37)Be (AIq . 1 sSii ^ g?)

(F0.75O6.25) 8m 135

Sodiiim beryllium calcium fluoride

silicate, leucophanite

,

NaBeCaFSi205 ,. . . 8m 138

Sodium borate, Na2B90j3 7m 160

Sodiiim boron hydride , NaBHij 9 51

Sodium bromate, NaBr03 5 65

Sodium bromide, NaBr 3 47

Sodium bromide chloride,

NaBr_33Cl_67 49

Sodium bromide chloride,

NaBr ^67'^1. 33 ^'^

132
CUMULATIVE INORGANIC INDEX - Continued

Vol . or

Sec.

Sodium calcium aluminiim fluoride

hydrate, thomsenolite, NaCaAlF6'H20 8m

Sodium calcium carbonate hydrate,

pirssonite, Na2Ca (CO3) 2*2H20 9m

Sodium calcium silicate, Na2CaSiO^ 10m

Sodium calcium sulfate (glauberite)

,

Na2Ca(SOit)2 6TM

Sodium carbonate hydrate (thermonatrite) , Na2C0 3'H20 8 Sodium carbonate sulfate, NaitC0 3S0i^ 11m

Sodium carbonate sulfate (burkeite)

,

NagCOs (SOi^) 2 11m

Sodium carbonate sulfate,

Na6C03(S04)2 Hm

Sodiian carbonate sulfate.

Nag (CO3) 2S0it 11m

Sodium chlorate, NaC103 3 Sodim chlorate, NaClOj^

(orthorhombic) 7 Sodium chloride (halite) , NaCl 2 Sodium chromium oxide, Na2CrOij. 9m

Sodium chromium oxide hydrate,

Na2CrOi^«4H20 9m

Sodiiim chromium oxide hydrate,

Na2Cr207'2H20 7m

Sodium chromium oxide sulfate,

Nai^ (CrO^) (SO4) 11m

Sodium cobalt (II) sulfate hydrate,

Na2Co (SO4) 2'4H20 6m

Sodium cyanate, NaCNO 2m

Sodium cyanide, NaCN (cubic) 1 Sodium cyanide, NaCN (orthorhombic)

at 6 °C 1 Sodium fluoride (villiaumite) , NaF 1 Sodium hydrogen fluoride, NaHF2 .... 5 Sodium hydrogen phosphate, Na3H(P03)i^ 10m

Sodium hydrogen silicate hydrate,

Na2H2Si04'4H20 7m

Sodiiim hydrogen sulfate hydrate,

NaHS0ij'H20 9m

Sodium hydroxide, NaOH at 300 °C . . . 4m

Sodium iodate, NaI03 7 Sodium iodate, NalO^ 7 Sodium iodide, Nal 4 Sodium iron fluoride, Na3FeFg 9m

Sodium lanthanum fluoride silicate,

(Na2La8)F2 (SiOi^) g 7m

Sodium lanthanum molybdenum oxide,

NaLa(MoO^)2 10m

Sodium magnesium aluminum boron

hydroxide silicate, dravite,

NaMg3AlgB3 (OH) 4Sig027 3m

Sodium magnesium carbonate (eitelite)

,

Na2Mg (003)2 11m

Sodium magnesium sulfate hydrate,

bloedite, Na2Mg (SOi^) 2'4H20 6m

Sodium magnesium sulfate hydrate

(loeweite) , Nai2Mg7 (30^) ^ 3 •I5H2O. . . 14m

Sodium manganese (II) fluoride,

NaMnF 3 6m

Sodium manganese sulfate hydrate,

Nai2Mn7(SOi+) 13'15H20 14m

Sodium mercury (II) chloride hydrate,

NaHgCl3-2H20 6m

Sodiiam molybdenum oxide, Na2Mo04 ... Im

Vol. or Page Sec. Page

Sodium molybdenum oxide, Na2Mo207 .. 9m 110

132 Sodium neodymiiam fluoride silicate.

7m 66

106 Sodium nickel (II) sulfate hydrate.

48 6m 68

Sodi\an nitrate (soda-niter) , NaN03 6 50

59 4 62

10m 134

54 3m 49

51 Sodium phosphate hydrate

,

3m 50

52 Sodium phosphate hydrate

,

13m jy

53 Sodium phosphate hydrate

,

2m 35

54 Sodium phosphate hydrate.

51 5m 54

Sodium praseodymium fluoride

49 /m bo

41 9m 55

48 10m 135

Sodium silicate, a (III), Na2Si205 .. 8m 141

50 lum 13b

11m 57

62 Sodium sulfate (thenardite) , Na2S0i| c aby

lum 14U

55

•2 bO

lum

61 7m 166

33 Im 47

78 Sodium tungsten (VI ) oxide hydrate

,

2m 33

79 6m 74

63 Sodium zinc sulfate hydrate.

63 6m 72

130 Sodiiim zirconium fluoride.

Na7ZrgF3i 8m 144

163 Strontium alimiinum hydroxide.

10m 50

52 Strontium aluminum oxide, Sr3Al20g 10m 52

69 2m 36

47 8m 146

48 3m 53

31 4m 36

54 Strontium bromide fluoride, SrBrF .

.

10m 54

Strontium bromide hydrate.

64 4 60

Strontium carbonate (strontianite)

,

49 3 56

4 40

Strontium chloride fluoride, SrClF 10m 55

47 Strontium chloride hydrate.

11m bo

56 StrontiiM chloride hydrate.

4 58

63 Strontium chloride hydroxide

phosphate, Sr5Cl g5(0H) 3 5(POi|)3 .. 11m 60

35 5 67

13m 41

65 Strontium hydroxide hydrate

,

um

37 Strontium hydroxide hydrate.

13m 43

66 Strontium indium hydroxide.

46 6m 76

133
CUMULATIVE INORGANIC INDEX - Continued

Vol . or

Sec. Page

strontium iodide hydrate,

Srl2-5H20 8 58

Strontixim manganese oxide, SrMn03

(cubic) 10m 56

Strontium manganese oxide, SrMn03

(hexagonal) 10m 58

Strontixam molybdenum oxide, SrMoOi^ 7 50

Strontium nitrate, Sr(N03)2 12m 31

Strontium oxide, SrO 5 68

Strontium oxide, Sr02 6 52

Strontium oxide hydrate, Sr02'8H20 11m 61

Strontium phosphate, a-Sr2P207 11m 62

Strontium phosphate, a-Sr3(POi^)2 ... 11m 64

Strontium scandium oxide hydrate,

Sr3Sc206'6H20 6m 78

Strontiian silicate, Sr 38105 13m 44

Strontium sulfate (celestite)

,

SrSOit 2 61

Strontium sulfide, SrS 7 52

Strontium telluride, SrTe 4m 69

Strontium tin oxide, SrSnOs 8m 80

Strontium titanium oxide, SrTi03 ... 3 44

Strontium tungsten oxide, SrWOi^ .... 7 53

Strontium tungsten oxide, Sr2W05 . . . 12m 32

Strontium zirconium oxide, SrZr03 .. 9 51

Sulfamic acid, H2NSO3H 7 54

Sulfur, S (orthorhombic) 9 54

Tantalum, Ta 1 29

Tantalum silicide, TaSi2 8 59

Tellurium, Te 1 26

Telluri\mi(lV) oxide (paratellurite)

,

Te02 (tetragonal) 7 56

Tellurium(IV) oxide, paratellurite,

Te02 (tetragonal) 10 55

Tellurium (IV) oxide, tellurite,

Te02 (orthorhombic) 9 57

Terbium arsenate, TbAsOi+ 3m 54

Terbium arsenide, TbAs 5m 75

Terbixom 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, TbVOii 5m 56

Thallium aluminum sulfate hydrate,

TlAl(SO[t)2'12H20 6 53

Thallium (I) arsenate, TI3ASO4 2m 37

Thallium azide, TIN3 8m 82

Thallium (I) bromate, TlBr03 8 60

Thallium bromide, TlBr 7 57

Thallium cadmium sulfate,

Tl2Cd2 (304)3 8m 83

Thallium(I) chlorate, TlClOi^ 2m 38

Thallium (I) chlorate, TICIO3 8 61

Thallium(I) chloride, TlCl 4 51

Thallium chromium oxide, Tl2CrOij ... 3m 54

Thallium chromium sulfate hydrate,

TlCr (SO4) 2'12H20 6 55

Thallium cobalt sulfate,

TI2C02 (SO1+) 3 8m 85

Thallium cobalt sulfate hydrate,

Tl2Co(S04)2'6H20 7m 70

Thallium copper sulfate hydrate,

Tl2Cu(S04)2*6H20 7m 72

Vol . or

Sec. Page

Thallium gallium sulfate hydrate,

TlGa(S0i^)2'12H20 6 57 Thallium (I) iodate, TIIO3 8 62

Thallium (I) iodide. Til

(orthorhombic) 4 53

Thallium iron sulfate hydrate,

Tl2Fe(S0it)2*6H20 8m 87

Thallium magnesium chromium oxide,

Tl2Mg2 (CrO,^) 3 8m 89

Thallium magnesium sulfate hydrate,

Tl2Mg(S04)2*6H20 7m 74

Thalliiim manganese sulfate,

Tl2Mn2 (80^)3 7m 76

Thallium nickel sulfate hydrate,

Tl2Ni(SO[j)2'5H20 7m 78

Thallium (I) nitrate, TINO3 6 58

Thallium (III) oxide, TI2O3 2 28

Thallium (I) phosphate, TljPOi^ 7 58

Thallium (III) phosphate, TlPOi, 7 59

Thallium platinum chloride, Tl2PtCl5 5 70

Thallium silicon fluoride, Tl2SiFg 6 56

Thallium (I) sulfate, Tl2S0it 6 59

Thallium (I) thiocyanate, TICNS 8 63

Thallium tin chloride, Tl2SnCl5 .... 6 54

Thallium (I) tungsten oxide, Tl2W0[^ Im 48

Thallium zinc sulfate hydrate,

Tl2Zn(S0i^) 2* 6H2O 7m 80

Thorium arsenide, ThAs 4m 70

Thorium oxide (thorianite) , Th02 ... 1 57

Thulium arsenate, TmAsOij. 3m 56

Thulium arsenide, TmAs 4m 71

Thulixmi nitride, TmN 4m 71

Thulium oxide, Tm20 3 9 58

Thulium telluride, TmTe 4m 72

Thulium vanadium oxide, TmVOi^ 5m 57

Tin, a-Sn (cubic) 2 12

Tin, g-Sn (tetragonal) 1 24

Tin arsenide, SnAs 4m 37

Tin (II) fluoride, ShF2 3m 51

Tin hydrogen phosphate, SnHPOi^ 13m 46

Tin (IV) iodide, Snl^ 5 71

Tin (II) oxide (romarchite) , SnO .... 4 28

Tin (IV) oxide (cassiterite) , Sn02 .. 1 54

Tin sulfide (berndtite) , 6-SnS2 .... 9m 57

Tin (II) telluride, SnTe 7 61

Titanium, Ti 3 1 Titanium oxide (anatase) , Ti02 7m 82

Titanium oxide, brookite, Ti02

(orthorhombic) 3m 57

Titani\am oxide (rutile), Ti02 7m 83

Titanium(III) oxide, TiO^ 525 9 59

Titanium silicide, Ti5Si3 8 64

Titanium sulfide, TiS2 4m 72

Titanium sulfide, Ti2S 8m 149

Tungsten, W 1 28

Tungsten, W (reference standard) ... 8m 2 Tungsten sulfide (tungstenite) , WS2 8 65

Urani\m oxide, UO 5m 78

Uranium oxide (uraninite), UO2 2 33

Uranium selenide, USe 5m 78

Uranium telluride, UTe 4m 73

Vanadium, V 9m 58

Vanadium (V) oxide (shcherbinaite)

,

V2O5 8 66

Vanadium sulfide, a-V3S 14m 118

134
CUMULATIVE INORGANIC INDEX - Continued

Vol . or

Sec. Page

Vanadium sulfide, g-VaS 14m 120

Ytterbiimi arsenate, YbAsOi^ 4m 38

Ytterbium arsenide, YbAs 4m 73

Ytterbium nitride, YbN 4m 74

Ytterbium oxide, Yb20 3 6m 80

Ytterbiian selenide, YbSe 5m 79

Ytterbium telluride, YbTe 5m 79

Ytterbium(III) vanadium oxide, YbVOi, 5m 58

Yttrium arsenate, YAsOi^. 2m 39

Yttrium arsenide, YAs 4m 74

Yttrim chloride oxide. YClO Im 51

Yttrium oxide, Y2O3 3 28

Yttrium phosphate (xenotime) , YPO4 8 67

Yttrium sulfide, YS 5m 80

Yttrium telluride, YTe 4m 75

Yttrium titanium oxide, Y2Ti05 11m 113

Yttrium vanadium oxide, YVOl^ 5m 59

Zinc, Zn 1 16

Zinc aluminum oxide (gahnite),

ZnAl20it 2 38

Zinc ammine bromide, Zn(NH3)2Br2 ... 11m 68

Zinc ammine chloride, Zn(NH3)2Cl2 -• 10m 59

Zinc antimony oxide, ZnSb204. 4m 39

Zinc borate, ZnB20it 1 83

Zinc borate, Zn^BgOia 13m 48

Zinc carbonate, smithsonite, ZnC03 8 69

Zinc chromium oxide, ZnCr20ij 9m 59

Zinc cobalt oxide, ZnCo20it 10m 60

Zinc cyanide, Zn(CN)2 5 73

Zinc fluoride, ZnF2 6 60

Zinc fluoride hydrate,

ZnF2*4H20 11m 69

Zinc germanium oxide, Zn2GeOij. 10 56

Zinc hydroxide silicate hydrate,

hemimorphite, Zni^ (OH) 2Si207* H2O ... 2 62

Vol. or

Sec. Page

Zinc iodide, Znl2 9 60

Zinc iron oxide (franklinite)

,

ZnFe20it 9m 50

Zinc manganese oxide (hetaerolite)

,

ZnMn20ij 10m 61

Zinc molybdenum oxide, Zn2Mo308 .... 7m 173

Zinc nitrate hydrate,

a-Zn (NO3) 2*6H20 12m 36

Zinc oxide (zincite), ZnO 2 25

Zinc selenide, ZnSe 3 23

Zinc silicate (willemite), Zn2SiOi4 7 62

Zinc silicon fluoride hydrate,

ZnSiF6'6H20 8 70

Zinc sulfate (zinkosite), ZnSOi+ .... 7 64

Zinc sulfate hydrate (goslarite),

ZnSO[t'7H20 8 71

Zinc sulfide (wurtzite), a-ZnS

(hexagonal) 2 14

Zinc sulfide (sphaelerite) , 6-ZnS

(cubic) 2 16

Zinc telluride, ZnTe 3m 58

Zinc tin oxide, Zn2SnOi| 10m 62

Zinc titanium oxide, ZnTi03 13m 49

Zinc titanium oxide, Zn2TiOit 12m 37

Zinc tungsten oxide (sanmartinite)

,

ZnWOit 2m 40

Zirconium, a-Zr 2 11

Zirconium hydride, ZrH2 5m 60

Zirconium iodate, Zr (103)4 ^1 Zirconium nitride, ZrN 5m 80

Zirconium oxide, ZrO 5m 81

Zirconium phosphide, ZrP 4m 75

Zirconium silicate, zircon, ZrSiOij 4 68

Zirconium sulfate hydrate

(zircosulfate) , Zr (SO4) 2

• 4H20 7 66

135
CUMULATIVE ORGANIC INDEX

Vol . or

Acetanilide, C5H5NHCOCH3

4-Acetyl-2 ' -f luorodiphenyl

,

C14H11FO

Alanine, L-, CH3CHNH2CO2H

Allobarbital, C10H12N2O3

Ammonium acetate, NHi|*CH3C02

Ammonium formate, NHitHC02

Ammonium oxalate hydrate (oxammite)

,

{NHi+) 2C20i,'H20

Ammonixam yttriiim oxalate hydrate,

NH4Y(C20it)2'H20

Ascorbic acid, L-, CsHgOg

Azobenzene, CgHsNNCgHs

Cadmi\am hexaimidazole nitrate,

Cd(C3Hi+N2)6 (N03)2

Calcium formate, Ca(HC02)2

Calcium malate hydrate,

Ca(02C) 2 (CH2CHOH) •2H2O

Chlorpromazine, C17H19CIN2S

Cobalt acetate hydrate,

Co {C2H3O2) 2*4H20

Cop^-ar glutamate hydrate,

Cu{02C)2 (H2NCHCH2CH2) •2H2O

Copper tetraimidazole nitrate,

Cu(C3H4N2)it(N03)2

Copper tetrapyrazole chloride,

Cu (C3HitN2) itCl2 Cysteine, L-, HSCH2 'CH (NH2 ) "COOH ... Diazepam, CigHi3ClN20

Dibenzoylmethane, (CgH5CO)2CH2

(N,N) -Dimethyltryptamine, Ci2HigN2.

.

bis- (o-Dodecacarborane) , CljB2oH22 •• Glucose, D- , a, (dextrose) , CgHi205-'

Glyoxime, H2C2 (NOH) 2 Hexamethylenediammonium adipate,

(CH2)it(C02H3N)2{CH2)g

Holmium ethylsulfate hydrate.

Ho [ (C2H5)SO[t] 3'9H20

Hydroquinone , Y-HOCgH[^OH

Iron oxalate hydrate (humboldtine)

,

FeC20tt-2H20

Lead formate, Pb(HC02)2

Lithiimi oxalate, Li2C20tt

Mercury o-phthalate, CgHi+ (C02Hg) 2 .. Methapyrilene hydrochloride,

C11+H20CIN3S

Methyl sulfonanilide, C6H5NHSO2CH3

N-Methylphenazinium-7, 7, 8, 8-tetracyanoquinodimethanide, C25Hi5Ng ...

Sec. Page

14m 38

8m 91

8m 93

14m 41

8m 95

11m 9

7 5

8m 97

8m 99

7m 86

8m 23

8 16

10m 76

14m 60

12m 19

7m 110

13m 24

8m 31

11m 86

14m 106

7m 115

14m 109

6m 7 11m 28

8m 102

7m 121

Im 18

8m 107

10m 24

8 30

10m 34

10m 113

14m 112

9m 78

7m 146

Vol. or

Sec. Page

2-Naphthylamine , N-phenyl-

,

CioHyNHCgHs 6m 29

Neodymium ethylsulfate hydrate,

Nd [ (C2H5)SO[t] 3-9H20 9 41

Nickel acetate hydrate,

Ni(C2H302)2'4H20 13m 31

Nickel hexaimidazole nitrate,

Ni(C3HitN2)g(N03)2 7m 27

Nickel tetrapyrazole chloride,

Ni (C3H[tN2) itCl2 8m 44

Octahydro-1 ,3,5, 7-tetranitro1, 3 , 5, 7-tetrazocine (a-HMX)

,

Ci+HgNgOg 11m 100

Octahydro-1 ,3,5, 7- tetranitro1, 3, 5, 7-tetrazocine (6-HMX)

,

CijHgNsOg 11m 102

Palladium bis- (N-isopropyl-3-ethylsalicylaldiminate) , Pd (C12H1 gNO) 2 7m 144

Pimelic acid, (CH2) 5 (CO2H) 2 7m 153

Potassium formate-formic acid

complex, K02CH'H02CH 9m 93

Potass i\im hydrogen o-phthalate,

CgHit (COOH) (COOK) 4m 30

Potassium oxalate hydrate,

K2C20it'H20 9m 39

Potassium oxalate perhydrate,

K2C20ij'H202 9m 96

Reserpine, C33H110N2O9 8m 123

Rubidium oxalate perhydrate,

Rb2C20[t*H202 9m 102

Silver oxalate, Ag2C20it 9m 47

Sodi\im D- tartrate hydrate,

(CH0H-C02Na) 2' 2H2O 11m 110

Sodium oxalate, Na2C20i( 6m 70

Strontium formate, Sr(CH02)2 8 55

Strontium formate hydrate,

Sr (CHO2) 2'2H20 (orthorhombic) 8 56

Sucrose, C^ 2^2 2^11 11m 66

Tartaric acid, D-, (CHOHCO2H) 2 7m 168

Trimethylammoniiim chloride,

(CH3)3NHC1 9m 113

2,4, 6-Trinitrophenetole

,

C2H50CgH2 (NO2) 3 8m 152

Urea, CO(NH2)2 ^ 61

Uric acid, CsHi^Ni^Os 8m 154

Zinc diimidazole chloride,

Zn(C3HttN2)2Cl2 7m 123

Zinc glutamate hydrate,

Zn(02CCHNH2CH2CH2C02) •2H2O 7m 170

136
CUMULATIVE MINERAL INDEX

Vol . or

Sec. Page

Acanthite, Ag2S (monoclinic) 10 51

Aeschynite CeNbTiOg ,. . . 3m 24

Alabandite, MnS 4 11

Anatase, TiOj 7m 82

Andradite, Ca3Fe2Si30i2 9 22

Anglesite, PbSOj^ 3 67

Anhydrite, CaSO^ 4 65

Antarcticite, CaCl2'6H20 12m 16

Antimony, Sb 3 14

Aphthitalite, K3Na(SOi^)2 6m 52

Aragonite, CaC03 3 53

Aragonite, CaCo3 (orthorhorabic

,

calculated pattern) 14m 44

Arcanite, K2SO1J 3 62

Arsenic , As 3 6 Arsenolite, AS2O3 1 51

Aurostibite, AuSb2 7 18

*Azurite, CU3 (OH) 2 (CO3 ) 2 10 30

Earyte, BaSO^ 10m 12

Berlinite, AlPOi^ 10 3 Berndtite, SnS2 9m 57

*Beryl, Be3Al2Si50i8 9 13

Bischofite, MgCl2-6H20 11m 37

Eismite, a-Bi203 3m 17

Eismoclite, BiOCl 4 54

Bismuth, Bi 3 20

Bismuthinite, Bi2S3 5m 13

Bixbyite, a-Mn203 11m 95

*Bloedite, Na2Mg (SO4) 4H2O 6m 63

Boehmite, Al203'H20 3 38

Bromargyrite, AgBr 4 46

Bromellite, BeO 1 36

*Brookite, Ti02 3m 57

Brucite, Mg{0H)2 6 30

Bunsenite, NiO 1 47

Burkeite, NagCOj (30^)2 11m 52

*Butlerite, Fe (OH) SOi^- 2H2O 10m 95

Cadmoselite, CdSe 7 12

Calcite, CaC03 2 51

Calomel, Hg2Cl2 13m 30

Carnallite, KMgCl3'6H20 8m 50

Cassiterite, Sn02 1 54

Celestite, SrSOi^ 2 61

Cerianite, Ce02 1 56

Cerussite, PbC03 2 56

Cervantite, Sb20i^ 10 8 Chalcokyanite, CuSO^ 3m 29

Chloraluminite, A1C13-6H20 7 3 Chlorargyrite, AgCl 4 44

Chloromagnesite, MgCl2 11m 94

Chromatite, CaCrOi^ 7 13

Chrysoberyl, BeAl20^ 9 10

Cinnabar, HgS 4 17

*Claudetite, AS2O3 3m 9 Clausthalite, PbSe 5 38

Copper, Cu 1 15

Cordierite, Mg2AlijSi50j g (orthorhombic) Im 28

Corundum, AI2O3 9 3 Cotunnite, PbCl2 12m 23

Covellite, CuS 4 13

Cristobalite (a or low) Si02 10 48

Cristobalite (3 or high) Si02 1 42

*Cryolithionite, Li3Na3Al2Fj2 9m 23

*Natural mineral.

Vol . or

Sec. Page

Cryptohalite, (NHit)2SiFg 5 5 Cuprite, CU2O 2 23

Diamond, C 2 5 *Diaspore, Al203'H20 3 41

Diopside, CaMg(Si03)2 ' 5m 17

*Dravite, NaMg3Al5B3Sig027 (OH) ^ 3m 47

Eitelite, Na2Mg(C03)2 11m 56

Elpasolite, K2NaAlFg 9m 43

*Enstatite, MgSi03 6 32

Epsomite, MgS0i^'7H20 7 30

Erythrosiderite, K2FeCl5-H20 14m 27

Eskolaite, Cr203 5 22

Ettringite, CagAl2S30i g • 3IH2O 8 3 Fairchildite, K2Ca (003)2 8m 48

Fluorapatite, Ca5F(POij)3 3m 22

Fluorite, CaFj 1 69

Forsterite, Mg2SiO^ 1 83

Franklinite, ZnFe20i^ 9m 60

Fresnoite, Ba2TiSi20g 9m 14

Gahnite, ZnAl20i^ 2 38

Galaxite, MnAl20i^ 9 35

Galena, PbS 2 18

Geikielite, MgTi03 5 43

Gersdorffite, NiAsS Im 35

Glauberite, Na2Ca(SO[^)2 5m 59

Gold, Au 1 33

Goslarite, ZnSOi^'7H20 8 71

Greenockite, CdS 4 15

*Groutite, MnO(OH) 11m 97

Halite, NaCl 2 41

Hausmannite, Mn30[^ 10m 38

*Hemimorphite, Zn^ (OH) 2Si207'H20 2 62

Hetaerolite, ZnMn20i^ 10m 61

Hieratite, K2SiFg 5 50

Huebnerite, MnWOi^ 2m 24

Hiamboldtine, FeC20i^'2H20 10m 24

Humite, Mg7F2Si30i2 Im 30

Hydrophilite, CaCl2 11m 18

Indialite, Mg2Al^Si50jg (hexagonal) Im 29

lodargyrite, Agl 8 51

Iron, ct-Fe 4 3 Jacobsite, MnFe20[^ 9 36

*Julgoldite, Ca2Fe3Si30i q (0H,0) 2 (OH) 2 10m 72

Kalistrontite, KgSr (80^)2 14m 31

Kremersite, (NH^ , K) 2FeCl5 • HjO 14m 8 Langbeinite, K2Mg2 (801^)3 6m 40

Lautarite, Ca (103)2 -^^^ -'^ Lead, Pb 1 34

*Leucophanite , NaCaBeFSi20g 8m 138

Lime, CaO (see Vol. 1, p. 43). 14m 49

Litharge, PbO (red) 2 30

Lithiophosphate , Li3Poi^ 4m 21

Loellingite, FeAs2 10 34

Loeweite, Naj 2Mg7 (SO^) j 3 • I5H2O 14m 35

Macedonite, PbTi03 5 39

Magnesiochromite, MgCr20Lj 9 34

Magnesite, MgC03 7 28

Magnetite, Fe30i^ 5m 31

Malachite, Cu2(0H)2C03 10 31

Manganolangbeinite, K2Mn2 (SOi^) 3 . . . . 6m 43

Manganosite, MnO 5 45

Marshite, Cul 4 38

Mascagnite, (NH^)2S0ij 9 8

Massicot, PbO (yellow) 2 32

Matlockite, PbFCl 13m 25

137
CUMULATIVE MINERAL INDEX - Continued

Vol . or

Sec. Page

Mayenite, 0312^111+033 9 20

Melanterite, FeSOit'7H20 8m 38

*Meliphanite

,

Na.63Cai.37BeA1^13Sii,870g.25F.75-- 8m 135

Metaborite, HBO2 (cubic) 4m 27

Metacinnabar , HgS 4 21 Miargyrite, AgSbS2 5m 49

*Millerite, NiS Im 37

Minixim, Pb30[+ 8 32

Mitscherlichite, K2CuClij'2H20 9m 34

Molybdenite, M0S2 5 47

Molybdite, M0O3 3 30

Montroydite, HgO 9 39

Mullite, Al5Si20i3 3m 3 Nantokite, CuCl 4 35

*Newberyite, MgHPOi+*3H20 7m 139

Niter, KNO3 3 58

Nitrammite, NH1+NO3 7 4 Nitrobarite, Ba{N03)2 11m 14

Norbergite, Mg3F2Si04 10 39

Oldhamite, CaS 7 15

Otavite, CdC0 3 7 11

Oxammite, (NH4 ) 2C20tt • H2O 7 5 Palladium, Pd 1 21

Palmierite, K2Pb (304)2 14m 30

*Paratellurite, Te02 10 55

Paratellurite, Te02 7 56

Periclase, MgO 1 37

Perovskite, CaTi03 9m 17

*Phenakite, Be2Si04 8 11

Picromerite, K2Mg (SOit) 2* 6H2O 8m 54

*Pirssonite, Na2Ca (CO3) 2* 2H2O 9m 106

Platinum, Pt 1 31

Portlandite, Ca(0H)2 1 58

Potash alum, KAl (SOi^) 2' I2H20 6 36

Powellite, CaMoOtt 6 22

Pyrargyrite, AgaSbSs 5m 51

Pyrite, FeS2 5 29

*Pyroaurite, Mg5Fe2C03 (OH) i5'4H20,

phase II 10m 104

Pyrolusite, g-Mn02 10m 39

Pyrope, Mg3Al2 (SiOi^) 3 4m 24

*Quartz, Si02 (a or low) 3 24

Raramelsbergite, NiAs2 10 42

Retgersite, NiS0i+*6H20 7 36

Rhodochrosite, MnC0 3 7 32

Romarchite, SnO 4 28

Rutile, Ti02 7m 83

Safflorite, CoFeAsit 10 28

Sal-ammoniac, NHitCl 1 59

Sanbornite, 3-BaSi205 13m 10

Sanmartinite, ZnW0i+ 2m 40

Scacchite, MnCl2 8m 43

*Scheelite, CaWOi* 6 23

Schultenite, PbHAsOi^ 14m 18

Selenium, Se 5 54

Vol . or

Sec. Page

Selenolite, Se02 7m 60

Sellaite, MgF2 4 33

Senarmontite, Sb203 3 31

Shcherbinaite, V2O5 8 66

Silver, Ag 1 23

Silver, Ag (reference standard) .... 8m 2 *Sjogrenite, Mg6Fe2C03 (OH) i6'4H20,

phase I 10m 103

Skutterudite, C0AS3 10 21

*Smithsonite, ZnC03 8 69

*Sodalite, Na3Si6Al602itCl2 7m 158

Soda-niter, NaN0 3 6 50

Sphaerocobaltite, C0CO3 10 24

Sphalerite, ZnS 2 16

Spinel, MgAl20it 9m 25

Stibnite, Sb2S3 5 6 Stolzite, PbWOtt 5m 34

Strontianite, SrC03 3 56

Struvite, MgNHi+POit • 6H2O 3m 41

Sulfur, S (orthorhombic) 9 54

Sylvite, KCl 1 65

Syngenite, K2Ca (SOit ) 2 'H2O 14m 25

Tellurite, Te02 9 57 Telluriiim, Te 1 26

Tellurobismuthite, Bi2Te3 3m 16

Tenorite, CuO 1 49

Teschemacherite, NH1+HCO3 9 5 Thenardite, Na2S0i+ 2 59

Thermonatrite, Na2C03*H20 8 54

*Thomsenolite, NaCaAlFg'H20 8m 132

Thorianite, Th02 1 57

Thortveitite, Sc2Si207 7m 58

Tiemannite, HgSe 7 35

Tin, a-Sn (cubic) 2 12

Tin, g-Sn (tetragonal) 1 24

*Topaz, Al2Si0tt (F,OH) 2 Im 4 Trevor ite, NiFe20i+ 10 44

Tschermigite, NHitAl (SO1+) 2°12H20 6 3 Tungstenite, WS2 8 65

Uraninite, UO2 2 33

Uvarovite, Ca3Cr2 (SiOi^) 3 10 17

*Valentinite, Sb203 10 6

Valentinite, Sb20 3 10 6 Villiaumite, NaF 1 63

Willemite, Zn2Si04 7 62

Witherite, BaCOa 2 54

Wulfenite, PbMoOi^ 7 23

Wurtzite, ZnS 2 14

*Xanthoconite , Ag3AsS3 8m 126

Xenotime, YPOit 8 67

Zinc, Zn 1 16

Zincite, ZnO 2 25

Zinkosite, ZnSOi^ 7 64

*Zircon, ZrSiOij 4 68

Zircosulfate, Zr (804) 2'4H20 7 66

138
NBS-1 14A (REV. 7-73)

U.S. DEPT. OF COMM.

BIBLIOGRAPHIC DATA

SHEET

1. PUBLICATION OR REPORT NO.

NBS MN-25, Section 14

2. Gov't Accession

No.

3. Recipient's Accession No.

4. TITLE AND SUBTITLE

Standard X-ray Diffraction Powder Patterns

Section 14 -- Data for 68 Substances

5. Publication Date C fin f(=TY-i }-> 1= -r 1Q77

6. Performing Organization Code

7. AUTHOR(S)M. C. Morris. H. F. McMurdie, E.H. Evans,

B. Paretzkm, J.H, de Groot, R.J, Newberry, C.R. Hubbard,

8. Performing Organ. Report No.

9. PERFORMING ORGANIZATION NAME AND ADDRESS S.J. Uarmei

NATIONAL BUREAU OF STANDARDS Joint Committee on

DEPARTMENT OF COMMERCE Powder Diffraction Standards

WASHINGTON, D.c. 20234 Swarthmore, PA 19081

10. Project/Task/Work Unit No.

11. Contract/Grant No.

12. Sponsoring Organization Name and Complete Address (Street, City, State, ZIP)

Same as 9.

13. Type of Report & Period

Covered

Interim

14. Sponsoring Agency Code

15. SUPPLEMENTARY NOTES

Library of Congress Catalog Card Number: 53-61386

16. ABSTRACT (A 200-word or Jess factual summary of most si^ificant information. If document includes a significant

bibliography or literature survey, mention it here.)

Standard x-ray diffraction patterns are presented for 68 substances. Twentyseven of these patterns represent experimental data and 41 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 pattern

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.

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CRI5TAL

DATA

REVISED! UPDATED!

In 1954, the first edition of CRYSTAL DATA (Determinative Tables

and Systematic Tables) was published as Memoir 60 of the Geological Society of America. In 1960,

the second edition of the Determinative Tables was issued as Monograph

5 of the American Crystallographic

Association, and in 1967, the Systematic Tables were issued as Monograph 6. These editions proved ex- tremely valuable to crystallographers

throughout the world. Recognizing the

need for updated crystallographic in- formation, the National Bureau of Stand

ards Office of Standard Reference Data

has sponsored the issuance of a new

edition.

This, the THIRD EDITION, should be of

particular interest not only to crystallographers but also to chemists, mineral

ogists, physicists and individuals in related fields of study. The current edition,

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axial ratio(s) and interaxial angles

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