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PUBLICATIONS

AlllDE 3SS7^

NAT'UNST OF STANDARDS i TECH R I G.

/NR^ A1 11 02350574 /NBS monograph QC100 .U55S \^5,SECT.21;1986 C.2 NB8-PUB

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NBS MONOGRAPH 25-SECTION 21

QC

100

.U556

No. 25

Sect. 21

1985

c.2

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

Standard X-ray

Powder Patterns
Tm he National Bureau of Standards' was established by an act of Congress on March 3, 1901. The

jla Bureau's overall goal is to strengthen and advance the nation's science and technology and facilitate their effective application for public benefit. To this end, the Bureau conducts research and provides: (1) a

basis for the nation's physical measurement system, (2) scientific and technological services for industry and

government, (3) a technical basis for equity in trade, and (4) technical services to promote public safety.

The Bureau's technical work is performed by the National Measurement Laboratory, the National

Engineering Laboratory, the Institute for Computer Sciences and Technology, and the Institute for Materials

Science and Engineering

.

The National Measurement Laboratory

Provides the national system of physical and chemical measurement;

coordinates the system with measurement systems of other nations and

furnishes essentiaJ services leading to accurate and uniform physical and

chemical measurement throughout the Nation's scientific community, in- dustry, and commerce; provides advisory and research services to other Government agencies; conducts physical and chemical research; develops,

produces, and distributes Standard Reference Materials; and provides

calibration services. The Laboratory consists of the following centers:

• Basic Standards^

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Provides technology and technical services to the public and private sectors to address national needs and to solve national problems; conducts research in engineering and applied science in support of these efforts; builds and maintains competence in the necessary disciplines required to carry out this research and technical service; develops engineering data and measurement

capabilities; provides engineering measurement traceability services; develops

test methods and proposes engineering standards and code changes; develops

and proposes new engineering practices; and develops and improves

mechanisms to transfer results of its research to the ultimate user. The

Laboratory consists of the following centers:

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The Institute for Computer Sciences and Technology

Conducts research and provides scientific and technical services to aid Federal agencies in the selection, acquisition, application, and use of computer technology to improve effectiveness and economy in Government

operations in accordance with Public Law 89-306 (40 U.S.C. 759), relevant Executive Orders, and other directives; carries out this mission by managing

the Federal Information Processing Standards Program, developing Federal ADP standards guidelines, and managing Federal participation in ADP

voluntary standardization activities; provides scientific and technological advisory services and assistance to Federal agencies; and provides the technical foundation for computer-related policies of the Federal Government. The Institute consists of the following centers:

Programming Science and

Technology

Computer Systems

Engineering

The Institute for Materials Science and Engineering

Conducts research and provides measurements, data, standards, reference

materials, quantitative understanding and other technical information fundamental to the processing, structure, properties and performance of materials; addresses the scientific basis for new advanced materials technologies; plans

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evaluation and phase diagram development; oversees Bureau-wide technical programs in nuclear reactor radiation research and nondestructive evaluation; and broadly disseminates generic technical information resulting from

its programs. The Institute consists of the following Divisions:

Inorganic Materials Fracture and Deformation"^

Polymers

Metallurgy

Reactor Radiation

'Headquarters and Laboratories at Gaithersburg, MD, unless otherwise noted; mailing address Gaithersburg, MD 20899. "Some divisions within the center are located at Boulder, CO 80303 'Located at Boulder, CO, with some elements at Gaithersburg, MD.
JilPT10Vn.t BUBHAU OF STAIfDARDa Standard X-ray Diffraction

Powder Patterns

Section 21 — Data for 92 Substances

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

Boris Paretzkin, Harry S. Parker, Winnie Wong-Ng,

and Donna M. Gladhill

International Centre for Diffraction Data

1601 Park Lane

Swarthmore, PA 19081

and

Camden R. Hubbard

National Measurement Laboratory

National Bureau of Standards

Gaithersburg, MD 20899

U.S. DEPARTMENT OF COMMERCE, Malcolm Baldrige, Secretary

NATIONAL BUREAU OF STANDARDS. Ernest Ambler. Director

Issued September 1985

International Centre for Diffraction Data

®
Library of Congress Catalog Card Number: 53-61386

National Bureau of Standards Monograph 25

Section 21 — Data for 92 Substances

Natl. Bur. Stand. (U.S.), Monogr. 25—Sec. 21, 142 pages (Sept. 1985)

CODEN: NBSMA6

U.S. GOVERNMENT PRINTING OFFICE

WASHINGTON: 1985

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

Page

Introduction 1

Experimental patterns:

Aluminum carbide, AljjC^ 7 Aluminum fluoride hydrate, 0-AlFo«3H2O. . . 8 Ammonium fluoride, NHj^F 9 Ammonium Iron sulfate hydrate (mohrlte),

(NH,,)2Fe(S0i,)2'6H20 10 Ammonium magnesium selenate hydrate,

(NHw)2Mg(Se0i,)2'6H20 12 Ammonium magnesium sulfate hydrate

(bousslngaultlte), (NHi,)2Mg(S0i,)2'6H20. . 14 Ammonium nickel selenate hydrate,

(NHjj)2Nl(Se0j,)2'6H20 16 Ammonium zinc selenate hydrate,

(NHi,)2Zn(Se0i,)2'6H20 18 Ammonium zinc sulfate hydrate,

(NHj,)2Zn(S0i,)2'6H20 20 Antimony phosphate, SbPOjj 22 Barium bismuth titanium oxide,

BaBijjTli,0^5 24 Barium copper phosphate, Ba2Cu(P0g)g. . . . . 25 Barium silicate, Ba^SigOpi 27 Barium titanium borate, BaTl(B0,)2. . . . . . . 29 Barium titanium oxide, BaTlcOi ^ ......... . 30 Barium titanium oxide, BajTlOi,. . 32 Barium titanium oxide, Baj^Ti^ oOog. , 34 Barium titanium oxide, Ba^Tl^ yO^Q. ...... . 36 Beryllium oxide (bromelllte) , BeO. 38 Bismuth dysprosium titanium oxide,

Bio gDyn nTljO^g 39 Bismuth titanium oxide, BljiTljO^ 2* •••••• • ^1 Boron carbide, BhC 43 Boron slllclde, B^jSi. ................... . 44 Boron slllclde, BgSl. ................... . 45 Cadmium silicate, CdSiO^. ............... . 47 Cadmium titanium phosphate, CdTl2((P0j^)g; . 48 Calcium aluminum silicate (gehlenlte),

CapAljSiO^ 50 Calcium fluoride (fluorite), CaF2. •••••• 52 Calcium germanium phosphate, CaGeh(POij)g. 53 Calcium titanium phosphate, CaTlj^(P0j^)g. . 54 Calcium zinc silicate (hardystonite)

,

CagZnSlpOy 55 Calcium zirconium oxide, CaZrO^ 57 Cesium hydrogen phosphate, CsH2P0|j. . . . . . . 58 Chromium carbide, Cr-^C2 60 Chromium carbide, Cr^^Cg. ............... . 62 Chromium nitride, 6~Cr2N. 63 Chromium slllclde, Y-CrSi^. ............. . 64 Chromium tungsten oxide, Cr2W0^ 65 Cobalt titanium oxide, C0TI2OC 66 Copper arsenic sulfide, enarglte,

Cu^AsSi, 68 Copper iron sulfide, chalcopyrite,

CuFeS2 69 Hydroxylamlne hydrochloride, NH20H'HCIl. . . 70 Iron carbide (cohenlte), Fe^C 72 Iron slllclde (ferdisiliclte) , FeSl2..... 73 Lead zirconium oxide, PbZrO, 74 Lithium aluminum silicate, B~LlAlSi20g. . . 75 Lithium aluminum silicate, LlAlSi^Og 76 Lithium manganese oxide, LlMn02 77 Lithium manganese oxide, LlMn20i(. ....... . 78 Lithium titanium phosphate, LiTl2(POj,)2.. 79 Lithium tungsten oxide hydrate,

7Li2W0i,.i»H20 80 Magnesium, Mg. 82

Page

Mgnesium hydrogen phosphate hydrate

(newberyite), MgHP0^.3H20. 83 Magnesium nitride, Mg^N^ 85 Magnesium siliclde, Mg2Sl.... 86 Magnesium titanium oxide, MgTl20c

(form A) 87 Magnesium titanium oxide, MgTi20c

(form B) 89 Manganese borlde, MnBj 91 Manganese silicate (tephrolte), MngSlOn.. 92 Manganese sulfate, MnSOj^ 94 Molybdenum carbide, a-Mo2C 95 Molybdenum slllclde, M0SI2 96 Niobium borlde, e-NbB2 97 Potassium calcium hydrogen phosphate,

K2CaH(POi,)2 98 Potassium copper sulfate hydrate

(cyanochroite) , K2Cu(S0j^)2'6H20 99 Potassium hydrogen phosphate

(archerlte), KH2POH 101 Potassium magnesium phosphate hydrate,

KMgPO^-eHpO 102 Potassium nickel selenate hydrate,

K2Nl(Se0i^)2'6H20 104 Potassium nickel sulfate hydrate,

K2Ni(S0i,)2'6H20 106 Potassium phosphate, KPO^ 108 Potassium sodium phosphate, K\iai2^^^i)i- > • Potassium titanium oxide phosphate,

KTlOPOj, 110 Potassium zirconium phosphate,

KZr2(POn)3 112 Silver titanium phosphate, kg1i2{?0^)y , , 114 Sodium germanium fluoride, Na2GeF£ 115 Sodium magnesium hydrogen phosphate,

NaoMgH(P0n)2 117 Sodium rhenium oxide, NaReOj,. 119 Strontium chromium oxide, SrCrOjj. ....... . 120 Strontium titanium phosphate,

SrTl^(POi,). 122 Tantalum borlde, TaB 123 Tantalum carbide, TaC... 124 Titanium borlde, TlBg. 125 Titanium slllclde, TISI2... 126 Tungsten borlde, 6-WB 127 Tungsten carbide, a-W2C 128 Vanadium carbide, VgC^ 129 Vanadium nitride, VN 130

Yttrium nitride, YN 131 Zinc molybdenum oxide, a-ZnMoO^j 132 Zinc nitride, Zn.^\i2 • Zirconium carbide, ZrC 135 Zirconium nitride, ZrN. 136

Cumulative indices will be published every second year beginning In 1985.

Mineral name index, this Issue 137

iii
STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Publications Available .

Previous work has been published as a book entitled Powder Diffraction Data from the Joint Committee on Powder Diffraction Standards Assoclateship at the National Bureau of Standards (1976) (obtainable from the

publisher: JCPDS—International Center for Diffraction Data, 1601 Park Lane, Swarthmore, PA 19081, price

furnished on request). The volume is sold with an accompanying search manual, and contains 9*19 card images of

patterns of experimental data, published originally as Circular 539 (vols. 1-10) and Monograph 25, Sections 1-12,

and most of Section 13.

Individual copies of the Circular and Monograph are still available and may be obtained from the National

Technical Information Service, 5285 Port Royal Road, Springfield, VA 22161. If a publication listed below is identified with a number, use this number in ordering. All are available in photocopy or microfiche; the price

is not fixed and will be furnished on request.

NBS Publication Order Number NBS Publication Order Number

Circular 539, Volume 1 PB 178 902

Volume 2.............PB 178 903

Volume 3 PB 178 901 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 178 129

Section 2. .....PB 178 130

Section 3 PB 178 131

Section 1 (order by section #)

Section 5

" Section 6

" Section 7

" Section 8 PB 191 872

Section 9 .......COM 72-50002

Section 10..... COM 72-51079

Section 11. ..COM 71-50183

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

Section 13.... PB 251 073

Section 1 1. ......... .PB 272 372 Section 15 PB 287 182

Also, until the present supply is exhausted, the following Issues are for sale from the Superintendent of

Documents, U. S. Government Printing Office, Washington, D.C. 20102. Order by given catalog number, and add 25%

to the price, for other than U.S. mailing.

Catalog Number Price

Section 12 SN 003-003-01376-5

Section 1 1 ................................ .SN 003-003-01812-2

Section 15......... SN 003-003-01986-1

Section 16............................ SN OO3-OO3-021 28-8

Section 17 ....SN 003-003-02253-5

Section 18. ............................... .SN 003-003-02370-1

Section 19.... SN OO3-OO3-O2I62-7

Section 20. ............................... .SN OO3-OO3-O25I8-8

$1 .50 2.75

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5050

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Monograph 25

ERRATA

Section 17, p. 23: At d=1.1115M, change hkl=22_1 to 171.

p. 23: At d=2.8l6, hkl should be 131.

Section 19, p. 99: At entry "Niobium," delete the word "(monoclinic) .

Section 20, p. 58: Change formulas Fe^NbgOg to Fe^^NbgOg.

Section 20, p. 13O: At entry "Niobium," delete the word "(monoclinic)."

iv
STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Section 21 Data for 92 Substances

by

Marlene C. Morris, Howard F. McMurdle, Elotse H. Evans,

Boris Paretzkin, Harry S. Parker, Winnie Wong-Ng, and Donna M. Gladhill

JCPDS—International Centre for Diffraction Data

and

Camden R. Hubbard

National Bureau of Standards

Standard x-ray powder diffraction patterns are presented for 92 substances. These patterns,

useful for identification, were obtained by automated dif fractometer methods. The lattice constants from the experimental work were refined by least-squares methods, and reflections were assigned hkd indices consistent with space group extinctions. Relative intensities, calculated

densities, literature references, and other relevant data are included.

Key words: Crystal structure; densities; lattice constants; powder patterns; Pearson symbol;

standard; x-ray powder diffraction.

INTRODUCTION

The Powder Diffraction File (PDF) is a continuing compilation of diffraction patterns

gathered from many sources, produced, and published

by the JCPDS—International Centre for Diffraction Data (JCPDS-ICDD)\ The PDF Is used for identification of crystalline materials by matching

d-spacings and diffraction intensity measurements. Under the partial sponsorship of the JCPDS, the program at the National Bureau of Standards

contributes new or Improved data to the PDF, and also

aids in the development of diffraction techniques.

This report presents information for 92 experimental

patterns, and is the thirty-first of the series

Standard X-ray Diffraction Powder Patterns^ .

EXPERIMENTAL POWDER PATTERNS

The nomenclature follows the current practice of

the PDF. Common names are given when appropriate. In accord with the assignments of the JCPDS-ICDD mineral

subcomittee, the mineral name, mineral group, and

subgroup are given.

CAS registry number. The Chemical Abstracts

Service Registry Number is included, when available,

to help identify the sample. This number forms the

basis for computer aided searching of Chemical

Abstracts [ Chemical Abstracts Service Registry

Handbook—Number Section, 1974].

'JCPDS—International Centre for Diffraction Data,

1601 Park Lane, Swarthmore, PA 19081. This

Pennsylvania non-profit corporation functions in co-operation 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 Society Frangaise de Mineralogie et de Cristallographie.

^See previous page for other published volumes.

Sample. 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 recrystalllzatlon of the

samples Improved the quality of many of the patterns.

A check of phase purity was provided by indexing the x-ray pattern.

Color . The names of the sample colors are selected from the ISCC-NBS Centroid Color Charts

[1965].

Interplanar spacings . All spacing determinations were made using one or more internal standards

mixed with the sample, packed in a shallow holder.

Choice of the standard was determined by the need for

low angle and unobstructed reflections. The amount of

standard was estimated so that the Intensity of its

strongest peak would be about equal to the Intensity

of the strongest peak of the sample. The Internal

standards used were of high purity (99.99$). The

calculated 29 values used for them at 25 °C are given

in Tables 1 and 2; the 29 angles were computed using

cell dimensions uncorrected for index of refraction.

Standard Reference Material SkOa [1982], SI powder (a=5.l30825A) , was used for many patterns. The

SRM 640a lattice constant for Si was refined from

multiple powder data measurements made with tungsten

and silver as Internal standards. Single crystal

cell parameter data were also collected. The lattice

parameters from the two methods agreed within three

parts in 10^ [Hubbard, 1982]. D-values obtained using

SRM 640a are In agreement with patterns recorded in this series of Monographs since 1966.

Another Internal standard, fluorophlogoplte

(FP), is available as Standard Reference Material 675

[1982]. The d(001 ) spacing was refined from multiple

powder data measurements using SRM 640a (Si) and

tungsten as internal standards [Hubbard, 1983]. The

calculated 29 values of the OOS, lines are given in Table 2. Typically, only the low 29 values (001-003) are used for calibration purposes.

1
Table 1. Calculated 26 angles for internal standards.

CuKa, \ = 1.5105981 A

Tungsten Silver Silicon

hkt a=3.l6521A a='<.08651 A a=5.l30825A

i.OOOO^J ±.00002 +.00001

(SRM 610a)

110 J40.262

111 38.112 28.113

200 58.251 41.295

2173.18'< 220 86.996 61.137 17.301

310 100.632

311 77.390 56.121

222 1 1 4.923 81 .533

321 131 .171 too 153.535 97.875 69.132

331 110.199 76.378

H20 111.911

i»22 131.871 88.033

511/333 156.737 91.955

kHO 106.712

531 111.096

620 127.550

533 136.900

158.611

Table 2. Calculated 26 angles for OOil's. Internal

standard fluorophlogoplte, SRM 675.

CuKo^ , A = 1.5'»05981A, dQoi - 9.98101A (±0.00007)

OOll 26

1 8.853

2 17.759

3 26.771

4 35.962

5 15.397

6 55.169

7 65.399

8 76.255

10 101 .025

11 116.193

12 135.671

All of the patterns reported in this monograph

were measured with a computer controlled dlffractometer. Digital data were measured on one of two diffractometers controlled by the AUTO program

[Snyder et al., 1981]. The patterns were measured in step-scan mode with a step width of 0.01 degrees and

counting times at each point greater than or equal to

3 seconds except when reactivity required more rapid

data collection.

The data were processed with the JCPDS-NBS

POWDER-PATTERN system of programs [Pyrros and

Hubbard, 1983]. First the raw data were processed by

the program POWDER. PATTERN that locates peaks with

the second derivative algorithm of Savitzky and Ckalay

[1961]. A three point Newton-Gregory interpolation

[Daniels, 1978] was used to locate the derivative

minimum. Peaks hidden by lines of the internal

standard were read from strip chart recordings. For

some patterns, weak peaks were located with the interactive graphics program PLOT. PATTERN/INT. This program displays the spectrum on a Tektronix graphic

terminal. The user can locate peaks by positioning a cursor at the peak. The peak position is defined

either as the position of the cursor or as the

minimum of the second derivative nearest to the cursor. The Kog peaks were occasionally read to assist in establishing a Ka^ peak position, but Kog

peaks are not reported.

All patterns were plotted on paper with the program PLOT.PATTERN/HRD on a scale of one degree per

Inch and were visually Inspected. The program

POWDER. CALIBR was used to calculate a polynomial

correction curve. This was done in two stages: first

an external calibration (Instrument 26 correction)

was obtained to correct the observed Internal

standard positions; second, from those positions and

their theoretical positions the polynomial curve was derived and applied to all peaks of the pattern. At low angles, Ka^ and peaks were unresolved for both the sample and the internal standard. Internal

standard corrections were established from the theoretical values for Ka-i and were applied to the unresolved low angle peaks, as well as to the

resolved Ka, peaks in the higher angle regions. The

program POWDER. EDTPKS was used to flag reflections to be used in the least-squares cell parameter

refinement. Reflections due to CuKog radiation were excluded from the refinement.

Structure, lattice constants . The space group

symbols are given in the short Hermann-Mauguin

notation. Also given are the space group numbers

listed in the International Tables for X-ray

Crystallography , Vol. I [1965]. When the space group

symbol is not known, the lattice centering symbol or

the diffraction aspect for the Laue class may be

given [Donnay and Kennard, 1961; Mighell et al.,

1981].

All data were collected at room temperature on a diffractometer equipped with a focusing graphite

crystal monochromator located betwen the sample and

the scintillation counter. Pulse height discrimination was used as well. The data were collected using copper radiation: X(CuKo,, peak) = 1.5105981 A [Deslattes and Henlns, 1973].

The given Pearson symbol is generated by

computer [Hubbard and Calvert, 1981].

Orthorhomblc cell dimensions are arranged

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

al., 1911]. Monocllnic and trlclinic lattice constants are transformed. If necessary. In order to follow the convention of Crystal Data [1973]. The

lattice constant ratios, a/b, c/b, and c/a, also

follow the conventions used for the determinative

ratios in Crystal Data [1973].

2
In most cases, preliminary lattice constants were available in the literature, and were used for

the initial indexing and refinement. In cases where

such data were not available, other methods were

tried. If suitable single crystals were available,

the lattice constants were obtained by use of a four-circle diffractometer . Axial ratios and

densities from Groth [1908] were sometimes useful.

Cell constants were also found in some instances by use of Visser's computer program, Ito 9 [Visser,

1969].

A least squares program, JCPDS-NBS*LSQ82,

derived from the program of Evans, Appleman, and

Handwerker [1963], assigned hkS.'s and refined the

lattice constants. The cell refinement was based

only upon corrected 26 values (2eQQpp) which could be

Indexed without ambiguity. The program minimized the value I(9Qorr~®calc^ Generally, when two or more calculated 26*3 were within 0.03 degrees of the corrected 26, the index giving the best fit was reported. An editorial flag ,+, indicates that 2 or more Indices were possible. Multiple hkd's were not utilized or reported in indexing cubic patterns.

Instead, a single appropriate index was used.

The estimated standard deviations (e.s.d.'s)

of the reciprocal cell parameters were determined

from the Inverse matrix of the normal equations.

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

cell constants by the method of propagation of

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

computer program have been increased by 50$ in order to reflect more truly the uncertainty in the lattice constants. A similar increase should

also be applied to all lattice constants published

in this series of NBS publications prior to 1973. The e.s.d.'s in the least significant figures are given in parentheses following the lattice constants.

For each d-value, the number of significant

figures was derived from the average error in i^^corr "^^calcl equation Ad/d = -(cote)A6.

1th these conditions, the rounded value of d agrees

with Its appropria^ 26 within the average error in 26. The value of Ae varies with the symmetry and

crystalllnlty of each sample.

Densities . These were calculated from the

specified lattice constants, the Avogadro number

6.02209^3 x 10^3 [Deslattes et al. , 197^] and the

1977 atomic weights published by the International

Union of Pure and Applied Chemistry [1979].

Figures of merit . Several figures of merit

ratings are available for assessing indexed powder

data. MgQ [do "wolff, 1968] Is a criterion for the

reliability of the unit cell and indexing. is defined by:

20 2e N20

where Qgg Is the value of ^/d'^ for the 20th observed

line (not counting unexplained lines), is the

number of different calculated Q values up to Q20.

and e is the average magnitude of the discrepancy in Q for these 20 lines. A value of > 10 will

guarantee the essential correctness of the indexing

provided there are not more than 2 spurious lines

(XgQ £• 2) [de Wolff, 1968]. The number of unindexable

lines occurring up to the 20th observed and indexed

line is XgQ. In general, patterns reported in this

publication had > 20 and X2Q - 0.

The accuracy and completeness of the measured

interplanar spacings is conveniently reported using

the format:

= overall value ( |A2e| , Npoag)

The "overall" value is the figure of merit of Smith

and Snyder [1979] defined by:

1 N

1^261 Np^33

N, the number of observed reflections, was chosen as

30 or as the maximum number of lines of the pattern

if the pattern had fewer than 30 lines. A2e is the average absolute magnitude of the discrepancy between

observed and calculated 26 values for each reported

hkJ,. N„-,„„ is the number of diffraction lines

allowed in the space group, up to the N observed

and indexed line. Co-positional lines such as the cubic 221 and 300 are counted as one possible line.

Intensity measurements . The intensities of the diffraction lines were measured as peak heights above

background and were expressed relative to the strongest line. It has been found that samples

which give satisfactory intensity patterns usually

have 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

fig. 1), and the powdered sample was allowed to drift

Into the end opening while the holder was held in a vertical position.

Figure 1. Loading an intensity sample.
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

(see fig. 2).

Figure 2. Cover slide removed from intensity

sample.

As a general practice, approximately 50 volume

percent of finely ground silica gel was added as a diluent. Occasionally, a rotating sample holder was

used.

As a check on reproducibility, each sample was

loaded at least 3 times. The intensity values were determined for each of the mountings. The reported

l^^^ value for each observed spacing is the average

of 3 or more observations and is rounded to the nearest integer. For patterns with high angle lines,

the intensities of lines with 26 above 70° were measured only once. Theta-compensating (variable

divergence) slits were sometimes used to gather the intensity data. In that case, the average I(comp)

for each spacing was converted to an equivalent fixed

slit value, using the approximate equation:

I(comp)

I(fixed) = sin 6

The estimated standard deviation, o, in the

relative intensity values was calculated from the values of the five strongest lines, excluding the line with l'^^^ = 100.

of = — ? di""^! (k) - <I>i)2

n-1 k=1

and

-hi °0

where

i is one of the strong lines

m is the number of strong lines

(usually 5 )

, and

n is the number of independent

observations, per line.

Where conversion of intensities for effects of

theta-compensating slits was required, each was multiplied by the conversion factor

I(comp)

f = . I(f ixed)

UNITS

In this publication the AngstrOm unit

(1A=100pm) was selected for presentation of the d-value and lattice parameters. This maintained

consistency with (a) the series of earlier publications of Standard X-ray Diffraction Powder Patterns

(see pg, iv); (b) the publications of the Inter- national Union of Crystallography; and (c) the continuing publication of cards and search manuals of

the PDF (now consisting of over iJ2,000 entries). The

PDF search manuals are based on the d-values in A of

the 3 strongest lines. Consistent with the choice of

the A unit for length, the volume of the unit cell is expressed in A^d A^ = l x lO"-^^ m^). Densities are reported in g/cm^ ( 1 gm/cra^ = 10^ kg/m-^).

COMPUTER ASSISTED PUBLICATION

In Sections 16 through 20 the d/I/hk!l tables

were prepared by computer transfer of the data. Beginning with Section 21 , the entire report was generated from the NBS*AIDS83 database. This change

resulted in a few changes in the layout as well as

the addition of a few supplemental data items such as Pearson Symbol, the figure of merit (M2Q)for all

patterns, and largest d-value examined In data

collection. In addition, in order to transfer the

database elements to the JCPDS without major revision

the references are now indicated by number (e.g., #1

)

instead of by author and year.

ACKNOWLEDGMENTS

We would like to thank Carolyn Wingo, Tracy

Olert, Jean Dillon, and Delia Kromer of the JCPDS Associateship as well as Lillian Ware and Kay Wade of

the NBS Inorganic Materials Division and CaRole Lamb

and Susan Roth of the NBS Center for Materials

Science for their assistance in keyboarding the data,

preparation of this manuscript, measuring intensities, or preparing compounds.

REFERENCES

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

J. Appl. Phys., j_9, No. 8, 742. Chemical Abstracts Service Registry Handbook—Number Section (1974), (The American Chemical

Society, Chemical Abstracts Service, The Ohio

State Univ., Columbus, OH 43210).

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

the U.S. Dept. of Commerce, Natl. Bur. Stand.,

Galthersburg, MD 20899, and the JCPDS—International Centre for Diffracton Data,

1601 Park Lane, Swarthmore, PA 19081).

4
Daniels, R.W. (1978). An Introduction to Numerloal

Methods and Optimization Techniques , (Elsevier

North-Holland Inc., New York), 78. Deslattes, R. D. and Henlns, A. (1973). Phys. Rev. Lett. _3i, 972. Deslattes, R. D., Henlns, 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. Donnay, J. D. H. and Kennard, 0. (1964). Acta Crystallogr. r[, 1337. Evans, H. T., Jr., Appleman, D. E., and Handwerker, D. (1963). Report #PB216188, U.S. Dept. of

Commerce, National Technical Information Center,

5285 Port Royal Rd., Springfield, VA 22151.

Groth, P. (1908). Chemlsche Krlstallographle II , (Engelmann, Leipzig, Germany).

Hubbard, C. R. (1982). J. Appl. Cryst. J^, 285. Hubbard, C. R. (1983). Private Communication.

Hubbard, C. R. and Calvert, L. D. (1981), Bull. Alloy Dla. 2, 153. International Tables for X-ray Crystallography , I (1965), (The Kynoch Press, Birmingham, Eng.).

International Union of Pure and Applied Chemistry

(1979). Pure Appl. Chem. 5±, No. 2, 407. ISCC-NBS Centrold Color Charts, SRM 2106 (1965), or Color Kit, SRM 2107 (1977) which contains both SRM 2106 and Color , an NBS Special Publication #SP 440. These can be obtained from the Natl. Bur. of Stand., Office of Standard Ref- erence Materials, Gaithersburg, MD 20899. Current prices will be quoted on request.

Mlghell, A. D., Hubbard, C. R., and Stallck, J. K. (1981). NBS Technical Note 1141, U. S. Dept.

of Commerce, Natl. Bur. Stand., Gaithersburg,

MD 20899.

Palache, C, Herman, H., and Frondel, C. (1944). Dana's System of Mineralogy I , (John Wiley and

Sons, New York, 7th Ed.), 6. Pyrros, N. P. and Hubbard, C. R. (1983).

Advances in X-ray Analysis (Plenum Publishing Corporation, New York, NY 10013), 26, 63. Savltzky, A. and Golay, M. J. E. (1964). Anal. Chem. 36, 1627. Smith, G. S. and Snyder, R. L. (1979). J. Appl.

Crystallogr. 12, 60. Snyder, R. L., Hubbard, C. R., and Panaglotopoulos,

N. C. (1981). Auto; A Real Time Diffractometer

Control System Report , NBSIR 81-2229, U. S. Dept. of Commerce, Natl. Bur. Stand., Gaithersburg, MD 20899.

Standard Reference Material 640a (1982), Silicon

Powder X-ray Diffraction Standard, obtainable

from the Natl. Bur. of Stand., Office of

Standard Reference Materials, Gaithersburg, MD

20899. Current price will be quoted on request.

Standard Reference Material 675 (1982), Fluorophlogopite Powder X-ray Diffraction Standard.

To obtain, see procedure above for SRM 640. Visser, J. W. (1969). J. Appl. Crystallogr. 2, 89. Wolff, de, P. M. (1968). J. Appl. Crystallogr. J_, 108.

Aluminum Carbide, AljjC

CAS registry no.

1 OQQ—ftA—

jPel

QK A) 1 hkl 2e( "

)

Sample Q O Jl o . 3^ 2 0 0 3 —J

1 0 .604 The sample was obtained from Mater ials Research 4 . 1 D f 1 0 0 U D 21 . 305 Corp., Orangeburg, NY, 2 . 872 54 1 0 1 31 . 1 1

. 0 1 f 1 0 1 2 31 .740

9 7 7 1; 1 0 u 0 9 go 000 Color

Dark greenish yellow brown <^ . t>U3 Dl nU 1 5

0 c Q c r\ 03 1 U (

Jl r» A Q c 0 100 . 1 cii 1 n1 U U 1 Q0 42 . 575 Symmetry classifi cat ions Jin 0 0 1 2 43.431 Crys tal Sys tern Rhombohedral 1 AO 1 1

1 0 1

h Q n7c Space Group R3m (166) Pearson Symbol hR7 1 .7874 1

0 1 1

51 .057

1 .00 fu 00 0 u 55.043

1 . OUU

1 1

1 U

1 0

1 3

c 7 coo Data collection and analysis parameters 1 Jj Q Ij

1 Li

1

1 1 D naUlaOlUll UUiVCXi 1 c; 1 Qc 1 ft

1 0

n

U

1 1 11 An Q 9

waveiengun i *oH\Joyo\ a

d\j otanaaras Ag rr 1 . 'M U 2 1 A Jl c oc ocanneo to o.u ct) 1 n1 U 2 0 2

AJI ft7C 04 .0 f

0(1 ) ±0 1 Ji on )l D 1 1 9 Ac 1 AA Ot) . 1 DO

1 .3890 9 2 0 5+ 67.362

1 .3746 1L 1 0 1 0 68.163

Crystallographi c constants of this sample

(Hexagonal axes) 1 . 3402 1

U 2 7 70 . 1 64

a = i.iioo (3) A 1 . 31 08 1

0

1

1 1

71 .979

c = 24.996 (3) 1 .3031 28 1 1 12 72.477

1 .2515 3 0 2 10 75.980

t*/ ci — f . HOOD C. 0c. 0 11 7ft OllC)

V = 241 .31 a3 1 .1972 5 1 0 19 80.091

' = ^

3

1 ,1236 5 2 0 14 86.555

Density (calc.) = 2.972 g/cm^ 1 .0918 3 2 1 1 89.745

1 .0889 7 1 2 2 90.047

Figures of merit

= 61 .4(.0121 , 39)

M20 = 83.4

Comments

The structure was determined by Jeffrey and Wu (#1).

The mean temperature of data collection was 23.9°C.

Additional patterns

PDF card 11-629

Reference

#1. Jeffrey, G.A. and Wu, V.Y. Acta Crystallogr. (1966) 20,538.

7
Aluminum Fluoride Hydrate, B-AlFo«3HpO

Synonym

Aluminum trifluorid© trihydrst©

jrel d( A) hkl 2e( °)

5 . 460 1 00 1 1 Q 1 6.221

3 .860 47 2 U

A

U 23 .021 3.648 1 6 0 n c.p ?4 ^78

41 0c. 27.006

?7 1

1 1 2 pQ lipi

ills? Oct 1)1^ WCtO <>JUVClJ.llCVi XI Vyill UliC; /1<30CII \JX ? 7?9 21 2 2 0 op 7Q0

2.651 1

6

2 0 2 33 781 2,5075 19 2 1 2 35.781 2.4412 39 3 1 0 36.787

Color 2. 1855 7 2 2 2 41 .275

Col nv*1 p*^=? 2.1 034 2 3 0 2 42.964

2.0292 1

6

3 1 2 44.619

Symmstry clsss i Ti est ions 1 .9296 1

4 Q 47 .057 Crystal System Tetragonal 1 .8466 8 3 2 2 49.308

Snacp Groun PU/noc 1 .8194 4

?

-> 0 50 . 097

1 .7752 25 1 0 i) 51 , 43!)

1 .7263 32 J< 2 0 53 .001 Data collection and analys i s parameters 1 .6656 6 1 2 55. 094 Radiation CuKct-j 1 .6283 5

~j

-3 2 56,469

1 .6131 71 2 1

ij ^1 048

1 .5600 2 2 59 . 1 79

oil^^^'i +2 1 .5141 5 1 0 61 . 1 62

1 .4883 2 J \j 1)

1 .4615 2 3

1

1 1^ 63.513

Crystallographic constants of this sample 1 .4220 2 4

3D 2 65.601

a = 7 7?n7 fll') B

r> = 7 ?Q7Q f? > 1 ^^984 1 2 66.848

1 ^^889 1

0

3 2 1| 67.356

c/a = 0 Q1)S? 1 .3646 1

1{ i) 0 68 .732

V = 435.02 a3

Z = 1

1 .3346 4 5 2 2 70.507

1 . 3242 D 5

13J 0 71.143

Densltv ( oalo ) = ? 107 a/ctri^ 1 ^070 8 i| 1 1) 72.224

1 .2786 1

l{ 14 2 74.092

1 .2446 3 5

3J 2 76.475

1 .2209 6 6 2 0 78 236

= QO 1 f 0067 "SO) 1 . 21 36 2 6 nu 78 799

M-,« = 100 8

1 .201 6 1 1 0 6 79 745

1 1 Q8Q 2 5 1 2 7Q 961 Comments 1 .1785 6 4 3 4 81 .628 The unit cell and space group were determined by 1 .1651 1L 5 1 4 82.773 Freeman (#1 )

1 .1576 1L 6 2 2 83.428

A hexagonal alpha-form has also been described by

Ehret and Frere (#2)

1 .1452 1L 5 4 2 84.545

The temperature of data collection was approximately 1 .1274 5 5 2 4 86.197

25.0°C.

Additional patterns

PDF card 9-108

References

#1 . Freeman, R.D.

J. Phys. Chem.(1955) 60,1152.

#2. Ehret, W.F. and Frere, F.J.

J. Am. Chem. Soc.(1945) 67,54.

8
Anmonluin Fluoride, NH||F

CAS registry no. 12125-01-8

jrel d( A) hkl 2eK°)

3.847 1 00 1 0 0 23 1 03 The sdniple was obtained from Br 1 1 ish Drug Houses

»

3.588 44 0 0 2 24 796

Ltd., Poole, England, There was a small amount of 3. 391 53 1 0 1 26 262

ammonium hydrogen fluoride present- 2.623 22 1 0 2 34 155 2,222 42 1 1 0 40 572

Color 2.0298 30 1 0 3 44 605 Colorless 1 .9234 n 2 0 0 47 218

1 .8874 17 1 1 2 48 1 73

1 .8570 5 2 0 1 49 01

5

Symmetry classifications 1 .7937 1 L 0 0 4 50 865 Crystal System Hexagonal

1 .6954 2 2 0 2 54 046 Pearson Symbol hPT2 1 .6251 1 L 1 0 4 56 587

1 .4986 7 2 0 3 61 862

1 .4538 3 2 1 0 63 991 Data collection and analysis parameters 1 .4244 3 2 1 1 65 474 Radiation CuKoti Wavelength 1.5405981 A 1 .3947 1 L 1 1 4 67.050

29 Standard Ag 1 .3441 3 1 0 5 69 .935 Scanned to 17.7" 26 1 .2821 3 3 0 0 73 .858 odi^el) +5 1 .2419 3 2 1 3 76 668

1 .2071 1 3 0 2 79 .303

Crystallographic constants of this sample 1 .1952 1 L 0 0 6 80 .253

a = 4.4408 (2) A 1 . 1 499 1 2 0 5 84 .117

c = 7.1726 (6) 1 .1104 1 L 2 2 0 87 .851

1 .0666 1 L 3 1 0 92 .477 c/a = 1 . 61 52 1 .0606 1 L 2 2 2 93 .148

V = 122.50 1 .0549 1 L 3 1 1 93 .809

Z = 2 1 .0528 1 L 1 1 6 94 .049 Density (calc.) = 1.004 g/cm^ 1 .0210 1 L 2 1 5 97 954

1 .01 52 1 L 2 0 6 98 .704 0.9741 1 3 1 3 104 .512 Figures of merit

FoQ = 69. 7(. 0110, 39) 0.9617 1 L 4 0 0 106 .454

= 126.6 0.9528 1 L 4 0 1 107 .886 0.9232 1L 2 1 6 113 .102 0.9043 1L 2 0 7 116 .815 Comments 0.89196 1L 4 0 3 119 .448 The structure was determined by Zachariasen (#1).

There is a cubic form at 4 kbar and 177''C (#2) and

various other unlndexed high pressure - low

temperature forms (#3).

The mean temperature of data collection was 24.2°C.

Additional patterns

PDF card 8-32

References

#1. Zachariasen, W.H.

Z. Phy3.(1927) 127,218.

#2. Calvert, L.D. and Whalley, E.

J. Chem. Phys.(1970) 53,2151.

#3. Nabar, M.A. et al.

J. Chem. Phy3.(1969) 51_,1353.
Anaoniua Iron Sulfate Hydrate, (NH|,)2Fe(SOj|)2*6H20

Mineral name

ricjruiiier iue uruup U V H / jrel hkl 2e{"')

7 09.

1 . llO 0 1

1 1 C\\J 1 p 1 c;ll

1 0 ^ CAS r6gi3tpy no. u « J 1 U Q n o A

U

R QQn q n nU

1

1 1 ll 77 A 5 . 108 0 1

1

1 1 P7Q

Au

_ 1

i \ 1 6 78fl f uu

Scinipl6

1 lie sainpj.e Wa3 niou^ uy oxuw c^vcipur duiuii ui dii 5 . 1 '48 1 c 1

1 7 PI 1 M . '452 1 5 2 U U

1 Q y^: ( 20 0

1

1 pn ll A

1

i4 ^ 265 jD -1 c.p 1

1 pn Color h 1 Qfi -0 n 1 + PI Very light bluish green

U 1 fi^ ho 1

y 21 -2 1

1 11 00

oyniine^ry ciaosii icauiuno ^ ftfll J a 1 1 D 1 Au pp

fr'VQt'al ^vQl"om Mrtnnol inir» 3 635 9 2 n«j PU opdce ui uup rii^/avi"y Q7

1

1 1 pii Ape; Pearson Symbol mP78

otructupe lype n luuLuri ocij.u ? UQ1 n -2 p 1

1 PR

1 p o3 1 PR AQll J . MUJ 1 7 -1 Q 1 0(\ 1 ap

UdUcL (^(J J. Lf lUll diiu dlldxyoi-o pdi duicuci 0 3.161 18 2 nu

1

1 PA PHQ

iidQldt'lOn UUI\CX'| PI nu AU pA Qn A ndvej.engtn i »o^uz>yo\ h ocanudras rr Ag , 00 0 1

1 11 PQ 1 n 1 ocdnneu Ci-t Q r> c» H t-i^ no OQ uo d • u ^ o

111 -1 1 P «:7 PQ h7n xrel \ 4.0 i _oc. Q 1 A

1 + pn

2 -o

J

1

1 11 PD

? on? 1 n -o nu

Pc. pUpn 7Qn

Crystallographic constants of this sample

a — Q OOOh M 7 ft ^ a OO ( 1 n oJ 1 0 30 .952

PCi _oc.

1

1 p p 1 c = 6,2491 (13) 2.797 24 -1 p p q 1

• Q77 ( llP

3 = 106.792 (16)° 2.769 4 -1 n 1 p? 300

? 7PQ 1 n

-•3J

p 1

1 p? 7AQ I 07 d/U — w^/jfT

c/b = 0.4959 2. 686 IL P

-) 2 0 33 331

V = 700.53

£1 a U 3y 2 -2 PC. pc. p p QQP 77^: 2.571 9 2

h nu pli AAA

Z = 2 . . 2.562 9 1

1

1 p+ pli QQP uens 1 t-y \ caic i»0D7g/cin 0 ROA QO

oc_ 3 1 3t> 51 3

^ • *t^U ^P -O

J 3 1 36 557 Figures or merit c5 U d. p^30 F30 = 74. 6(. 0106, 38) 2al42l| 2 1 5 0+ 37 054 2.386 8 -2 3 2 37 674

o

c u 5 1 + 38 743

Comments 1 c 1

ll 1 li 4 14 ine structure oi a lutton salt, CNH^}2ng(SOj|;2 °"2 ' 2. 1 90 z:0

ll 4 1 u

ll 1 41 1 QQ 1 oy was determined by Margulis and Templeton (#1). P 1 flc 7

( i 1 41 2o4 The mean temperature of data collection was 23.8°C. P 1 ^^Q c a 1 Dy 1 D u 2 41 597

C a 1 DO Ao Q ll 0

ll i 41 Ol 0

Additional patterns P 1 P Q 2.133 0 d. 4 2 42 336

rur cara i i moi P AQ7 ll 1 ll ll 2 0+ 43 093

r 2.0523 3

-1 1 3 44 090 2.0282 8 -2 1 3 44 641 References 1 .9910 7

-l| 2 2 45 523

#1. Margulis, T.N. and Templeton, D.H.

Z. Kristallogr .

, Kr Istallgeom. , Kr istallphys.

,

1 .9824 4 0 6 1 45 730

Kristallchem.( 1962) 1 17,33'*. 1.9697 3 0 1 3+ 46 042

1 .9375 3 -3 5 1 46. 852

1 .9204 7 3 5 0 47 296

1 .9125 10 4 0 1 47 504

continued

10
AHKMiiua Iron Sulfate Hydrate, (ini,,)2Fe(S0|,)2-6H20 (continued)

d(A) jpel hkl 2e(°)

1 .8982 M 2 6 0 47.882

1 .8776 3 -M 3 2+ 48.442

1 .8648 4 -4 4 1 48.797

1 .8457 3 -2 3 3 49.334

1 .8378 1) -5 1 1 49.560

1 .8291 2 4 2 1 49.805

1.8166 6 1 1 3+ 50.180

1 .8057 5 2 4 2 50.502

1 .8013 3 0 3 3 50.636

1 .77M2 3 -3 5 2 51 .464

1 .7622 3 1 2 3+ 51 .840

1.7'401 6 4 3 1 52.540

1.7362 6 3 5 1 52.675

11
Amnoniuffl Magnesium Selenate Hydrate, (NHi))2Mlg(SeOi|)2*6H20

Sample

The 33inple was prepared by slow evaporation of an aqueous 1:1 molar solution of (NHi))2Se0i| and MgSeOij d(A) •j-rel hkl 26('') at room temperature.

7.410 18 1 1 0 11 .931 6.383 2 0 2 0 13.862

Color 6.081 2 0 0 1 14.555

Colorless U 1 1 1 0 « 1 ^1 5. 3^16 16 -1 1 1 16.569

Symmetry classifications 5.225 28 1 2 0 16.957

Crystal System Monoclinic 4.543 15 2 0 0 19.525

Space Group P2i/a (14) 4.401 17 0 2 1 20.159 Pearson Symbol mP78 4.326 74 -1 2 1 20.512 Structure Type A Tutton salt 4.266 100 -2 0 1 20.804

4.044 10 -2 1 1 21 .961 Data collection and analysis parameters 3.854 64 1 3 0 23.059

Radiation CuKa^ 3.676 24 1 2 1 24.194

Wavelength 1.5405981 A 3.487 20 0 3 1 25.528

26 Standards FP Ag 3.448 1

1

-1 3 1 25.820

Scanned to 5.0° 26 3.226 20 2 0 1 27.632

3.193 26 0 4 0 27.921 3.127 17 2 1 1 28.520

Crystallographic constants of this sample 3 • ooy 1 ft1

0

1 3 1 a = 9.471 (1) A 3.071 33 -1 1 2 29.055

b = 12.7657 (18)

c = 6.3374 (7) 3.038 9 0 0 2 29.378

6 = 106.476 (11)0 3.012 10 -2 3 1 + 29.639

2.995 16 -3 1 1 29.806

a/b = 0.7419 2.957 6 0 1 2 30.195

c/b = 0.4964 2.940 1

1

-2 0 2 30.376

V = 734.75 a3 2.879 8 2 2 1 31 .041

Z = 2 2.835 22 -1 2 2 31 .529 Density (calc.) = 2.054 g/cm^ 2.776 6 -3 2 1 32.224

2.736 9 3 2 0 32.703

2.602 6 1 4 1 34.438

Figures of merit

F3Q = 98. 2(. 0069, 44) 2.5706 9 2 3 1 34.874

M20 = 57.0 2.5549 9 -2 4 1 35.095

2.5385 3

-1 3 2 35.329

2.4962 23 -3 3 1 35.948 Comments 2.4176 4 ~2 3 2 37.159

The structure of a Tutton salt, (NHi,)2Mg(S0i,)2'6H20, was determined by Margulis and Templeton (//I). 2.4026 1 3 1 1 37.400

The mean temperature of data collection was 23.9°C. 2.3571 3 -4 0 1 38.149

2.2852 15 3 2 1 39.399

2.2690 18 2 4 1 + 39.692

Additional patterns 2.2479 JL 2 0 2 + 40.080

PDF card 28-74

2.2355 7 4 1 0 40.312

2.2252 6 2 5 0 40.506

Reference 2.2190 6 1 5 1 40.624

#1. Margulis, T.N. and Templeton, D.H. 2.2006 17 0 4 2 40.980

Z. Kristallogr . , Kristallgeom. , Kristallphys.

,

2.1964 17 3 4 0 41 .061 KTistallchem. (1 962) 117,334.

2. 1623 4 -2 4 2 41 .740 2.1390 5 4 2 0 42.215

r 2.1213 5 3 3 1 42.585

2.1024 2 -4 1 2 42.986

2.0559 3 -2 1 3 44.008

2.0254 2 0 0 3 44.708

2.0032 1

1

4 3 0 45.230

1 .9657 5 -3 5 1 46.142

1 .9518 5 3 5 0 46.490

1 .9371 10 -3 1 3 46.863

continued

12
Aononlum Nagnesluo Selenate Hydrate, (NH||)2Mg(SeO||)2*6H20 (continued)

d(A) jpel hkl 2e( °)

1 .9237 7 1 6 1 47.210

1 .9053 3 -4 3 2 47.694

1 .8706 i» -2 3 3 48.636

1 .8M96 5 4 4 0 49.224

1 .837M ^ 2 4 2 49.572

1 .8294 0 3 3 49.804

1 .8153 5 "5 2 1 + 50.217

13
Ammonium Magnesium Sulfate Hydrate, (NHj|)2Ng(S0j|)2*6H20

Mineral name Boussingaultite, syn

jre^ Picromerite Group d(A) hkl 26(0)

7.289 2 1 1 0 12.132 CAS registry no. 6.312 5 0 2 0 14.019

5.942 4 0 0 1 14.896

5.375 55 0 1 1 16.479

5.151 30 1 2 0 17.201 Sample

The sample was made by evaporation at room 4.456 11 2 0 0 19.909

temperature of an aqueous solution of (NHjij)2S0jj and 4.323 26 0 2 1 20.526

MbSO^. 4.263 58 -1 2 1 20.819

4.205 100 -2 0 1 + 21 .109 4.139 31 1 1 1 21 ,451

Color

Colorless 3.990 6 -2 1 1 22.263

3.802 85 1 3 0 23.377

3.639 1 2 2 0 24.443

Symmetry classifications 3.597 14 1 2 1 24.728

Crystal System Monoclinic ; 3.430 18 0 3 1 25.957

Space Group P2^/a (1

D

Pearson Symbol mP78 3.401 12 -1 J 1 26.184 Structure Type A Tutton salt 3.151 54 0 4 0 28.300

3.053 23 2 1 1 29.229

3.012 34 -1 1 2 29 . 632 Data collection and analysis parameters 2.974 11 -2 3 1 + 30.018

Radiation CuKa^ Wavelength 1.5405981 A 2.954 11 -3 1

] 30.233

26 Standards FP Ag 2.892 17 3 1 0+ 30.891 Scanned to 5.0° 2 9 2.816 16 2 2 1 31 .756

oCl'^^l) +2 2 78^ ^4 0 4 1 + 2.738 15 -3 2 1 32.682

Crystallographic constants of this sample 2.685 2 0 2 2+ 33.339

a = 9.3254 (16) A 2.573 7 2 4 0 34.843

b = 12.605 (2) 2.558 7 1 4 1 35.053

c = 6.2084 (9) 2.519 13 2 3 1 35.618

6 = 107.106 (14)° 2.462 22 -3 3 1 36.460

a/b = 0.7398 2.4253 4 3

7. 0+ 37.037

c/b = 0.4925 2.3824 3 -2 3 2 37.728

2.3482 1 3 1 1 38.300

V = Ml 1|Q fl3 . 2 . 3226 q 2 2+

Z = 2 2.2266 13 2 4 1 40.479

Density (calc.) = 1.717 g/cm^

2.2100 3

-1 h

C. 40.797

2.1937 4 4 1 0+ 41 .1 14 Figures of merit 2.1873 4 -3 4 1 41 .240

p _ 7Q 7C nn7Q uft

1

30 ~ lO.I\.Wiy, HO J 0 -4 2 1 41 . 408

= 44.0 2.1614 22 3 4 0 41 .758

2.1308 4 -2 4 2 42.385 Comments 2.1004 12 4 2 0+ 43.030

The structure of (NHi|)2Mg(S0ij)2 •6H2O was determined 2.0768 2 3 3 1 43.543

by M.argulis and Templeton (#1). 2.0435 2 -2 0 3+ 44.289

The mean temperature of data collection was 22.6°C. 2.0335 3 -4 3 1 44.520

2.0182 3 -2 1 3 44.874

Additional patterns 1 .9953 1 -4 2 2 45.420

PDF card 17-135 1 .9773 6 0 0 3 45.856

1 .9747 6 -1 6 1 45.920

1 .9673 4 2 5 1 46.102

References

#1. Margulis, T.N. and Templeton, D.H. 1 .9570 4 -1 5 2 46.359

Z. Kristallogr . , Kristallgeom. , Kristallphys .

,

1 .9408 4 -3 5 1 46.768

Kristallchem. ( 1962) 1 17,334. 1 .9219 7 3 5 0 47.256

1 .9065 7 -3 1 3 47.663

1 .9043 7 3 4 1 47.720

continued

14
Aaaoniia Hagnesiua Sulfate Hydrate, (int]|)2Mg(S0j|)2*6H20 (continued)

d( A) jrel hkl 20( °

1 .9012 6 -2 5 2+ M7 .8014

1 .8796 3 -2 6 1 18.387

1.8695 2 -J4 u 1 18.665

1 .8528 2 -1 3 3 19.133

1 .8386 6 -2 3 3 19.537

1 .82614 1 3 1 2 19.890

1 .8195 it H 0 50.093

1 .7983 2 M 2 50.727

1.7888 3 ~t3 2 1 51 .015

1 .7612 H 5 1 0+ 51 .779

1.7392 k -1 6 2 52.579

1.73M5 6 3 5 1 52.731 1.7118 k 0 6 2+ 53.386

1 .6992 1 -2 6 2 53.911

15
Anmoniuiii Nickel Selenate Hydrate, (NHi,)2Ni(SeOi,)2*6H20

Sample

The sample was made by alow evaporation at room temperature of an aqueous solution of (NHjj)2SeOij and

NiSeOh.

Color

Strong bluish green

Symmetry classifications

Crystal System Monoclinic

Space Group P2^/a (14) Pearson Symbol mP78

Structure Type A Tutton salt

Data collection and analysis parameters

Radiation

Wavelength

29 Standards

Scanned to

CuKa,

1.5405981 A FP Ag

5.0» 26

±2

Crystallographlc constants of this sample

a = 9.3283 (14) A b = 12.6210 (15)

c = 6.3665 (6)

S = 106.23 (1 )°

a/b = 0.7391

c/b = 0.5044

V = 719.67 a3

Z = 2 Density (calc.)

Figures of merit

2.256 g/ors?

^20

= 90. 4(. 0079, 42) 46.2

Comments

The structure of a Tutton salt, (NHi,)2Mg(S0i))2*6H20, was determined by Margulis and Templeton (#1).

The mean temperature of data collection was 23. 4 "C.

References

#1. Margulis, T.N. and Templeton, D.H.

Z. Kristallogr. , Kristallgeom. , Kristallphys.

,

Kristallchem.(1962) 117,334.

d(A) jrel hkl 26(0)

7.312 3 1 1 0 12.095

6.318 7 0 2 0 14.007

6.116 5 0 0 1 14.472

5.503 40 0 1 1 16.092

5.316 6 -1 1 1 16.664

5.158 29 1 2 0 17.177

4.480 18 2 0 0 19.801 4.393 15 0 2 1 20.199

4.298 57 -1 2 1 20.648

4.222 100 -2 1 0+ 21 .026

d(A) jrel hkl 2e(°)

4.002 9 -2 1 1 22.1 97 3.809 68 1 3 0 23.335

3.664 22 1 2 1 24.273

3.466 19 0 3 1 25.679

3.420 16 -1 3 1 26.031

3.21

1

12 2 0 1 27.761 3.156 15 0 4 0 28.258

3.112 19 2 1 1 28.663

3.080 40 -1 1 2 28.970

2.980 6 -2 3 1 + 29.965

2.972 7 0 1 2 30.042

2.954 7 -3 1 1 30.231 2.936 7 -2 0 2 30.425

2.906 3 3 1 0 30.742

2.862 14 2 2 1 + 31 .232

2.838 13 -1 2 2 31 .501 2.781 1 -1 4 1 32.162

2.738 3 -3 2 1 32.680

2.699 8 3 2 0 33.160

2.616 1 1 1 2 34.256

2.582 4 1 4 1 34.709

2.552 5 2 3 1 35.141 2.527 3 -2 4 1 35.496

2.464 28 -3 3 1 + 36.440

2.436 2 3 3 0 36.876

2.4066 2 -2 3 2 37.335

2.3853 2 3 1 1 37.682

2.3363 2 -3 2 2 38.502

2.3221 2 -4 0 1 38.747

2.2505 18 2 4 1 + 40.031

2.2055 1 4 4 1 0 40.884

2.1950 20 0 4 2 41 .088 2.1686 5 3 4 0 41 .613

2.1 492 5 -2 4 2 42.006

2.1090 6 -4 0 2+ 42.846

2.1036 1 L 0 6 0+ 42.961 2.0800 1 -4 1 2 43.472

2.0594 3 -2 1 3 43.930

2.0376 3 0 0 3 44.424

2.0089 3

-1 2 3 45.093

1 .9796 6 -1 6 1 45.800

1 .9411 9 -3 5 1 46.761

1 .9338 11 -3 1 3 46.948

1 .9275 9 3 5 0 47.1 10

1 .9127 3

1) 1 1 + 47.499

1 .9051 k 1 6 1 47.699

1 .8829 1) -2 6 1 48.297

1 .8702 4 -2 3 3+ 48.647

1 .8492 1 4 2 1 49.236

1 .8332 7 0 3 3 49.693

1 .8260 8 4 4 0 49.904

1 .8089 3 3 2 2 50.409

1 .7988 2 1 2 3 50.711 1.7886 1 -5 2 1 51 .019

1 .7734 7 5 1 0+ 51 .491

continued

16
Ammoniuffl Nickel Selenate Hydrate, (NH||)2Nl(SeO|))2*6H20 (continued)

cl(A) jrel hkl 26(0)

1 .7510 2 -1 6 2+ 52.101

1 .7'<12 5 -2 4 3 52.514

1.7197 6 3 6 0 53.223

1 .71 '45 6 1 3 3 53.395

1 .7099 6 -2 6 2 + 53.550

1 .6853 3 2 0 3 54.395

1 .67'18 6 4 5 0 54.767

1 .6492 5 4 4 1 55.690

1 .6372 3 -5 3 2 56.1 32

1 .6190 2 -4 5 2 56.821

1 .6147 2 -3 6 2 56.988

1 .5923 2 4 1 2 57.863

1 .5850 3 0 5 3 58.154

1 .5680 3

-1 7 2 58.846

1 .5531 4 5 2 1 + 59.466

1 .5470 3 -3 5 3+ 59.725

17
Ammonium Zinc Selenate Hydrate, (NH||)2Zn(SeOj|)2*6H20

Sample

The sample was made by slow evaporation of a 1:1 molar aqueous solution of (NHi|)2SeO^ and ZnSeOij,

Color

Colorless

Symmetry classifications

Crystal System Monoclinic

Space Group Pearson Symbol mP78

Structure Type Tutton salt

P2^/a (14)

Data collection and analysis parameters

Radiation

Wavelength

26 Standards

Scanned to

0(1"^^!)

CuKa^ 1.5405981 A Ag FP 5.0° 26

+2

Crystallographic constants of this sample

a = 9.3806 (13) A

b = 12.674 (2)

c = 6.3796 (9)

B = 106.226 (12)°

a/b = 0.7401

c/b = 0.5034

V = 728.26 A^

Z = 2 Density (calc.) = 2.259 g/cm^

Figures of merit

30

^20

73. 4(. 0100, 41) 38.8

Comments

The structure of a Tutton salt, (NH^)2Mg(S0ij) •6H2O, was determined by Margulis and Templeton (#1).

The mean temperature of data collection was 24.5°C.

Reference

#1. Margulis, T.N., and Templeton, D.H.

Z. Kristallogr . , Kristallgeom. , Kristallphys.

Kristallchem.(1962) 117,334.

d(A) jrel hkl 2e(°)

7.34 1 1 1 0 12.040

6.334 8 0 2 0 13.971 6.132 8 0 0 1 14.433

5.517 43 0 1 1 16.053

5.180 20 1 2 0 17.104

4.508 19 2 0 0 19.679

4.405 17 0 2 1 20. 1 40 4.312 54 -1 2 1 20.580

4.242 100 2 1 0+ 20.923

4.023 9 -2 1 1 22.080

d(A) jrel hkl 2e(°)

3.826 60 1 3 0 23 .230 3.676 23 1 2 1 24.190

3.523 4 -2 2 1 25.260

3.479 18 0 3 1 25.587

3.430 17 -1 3 1 25.956

3.226 8 2 0 1 27.630

3.168 10 0 4 0 28.1 45 3.123 16 2 1 1 28.561 3.084 43 1 3 1 + 28.929

3.064 3 0 0 2 29. 120

2.991 5 -2 3 1 + 29.853

2.968 5 -3 1 1 30.084

2.944 5 -2 0 2 30.334

2.922 4 3 1 0 30.574

2.874 14 2 2 1 31 .098

2.847 15 -1 2 2 31 .401 2.791 1 -1 4 1 32.040

2.753 5 -3 2 1 32.497

2.714 7 3 2 0 32.973

2.671 1 -2 2 2 33.530

2.623 3 1 1 2 34.1 60 2.593 4 1 4 1 + 34.560

2.562 6 2 3 1 34.998

2.538 3 -2 4 1 35.332

2.476 27 -3 3 1 + 36.259

2.448 2 3 3 0 36.676

2.414 2 -2 3 2 37.218

2.395 2 3 1 1 37.518

2.345 1 -3 2 2 38.347

2. 329 1 -1 5 1 38.630

2.259 18 2 4 1 39.873

2.217 9 4 1 0 40.660

2.209 12 2 5 0+ 40.816

2.202 16 0 4 2 40.951

2 . 1 78 4 3 4 0 41 .420

2. 1 573 5 -2 4 2 41 .840 2.1217 6 4 2 0 42.577

2.0892 2 -4 1 2 43.272

2.0644 3 -2 1 3 43.818

2.0408 3 0 0 3 44.351

2.01 40 4 -1 2 3 44 .974 2.0086 4 -4 2 2 45.102

1 .9919 4 2 5 1 45.500

1 .9902 n 2 3 2 45 .541

1 .9504 7 -3 5 1 45.525

1 .9446 8 i) 0 1 + 46.673

1 .9391 1

1

-3 1 3 46.813

1 .9328 7 3 4 1 46.974

1 .9210 3 -2 5 2 47.279

1 .9112 3 2 6 0 47.538

1 .8901 4 -2 6 1 48.100

1 .8748 4 -3 2 3+ 48.518

1 .8590 2 4 2 1 48.958

1 .8354 10 4 4 0 49.630

1 .8163 2 3 2 2 50.187

continued

18
Aranonlum Zinc Selenate Hydrate, (NHj|)2Zn(SeOi|)2*6H20 (continued)

cl( A) I hkl 2e( °

1 .803'^ 3 1 2 3 50.573

1 .7988 2 -5 2 1 50.71

1 .7836 6 5 1 0 51 .174

1 .7598 2 -1 6 2 51 .917

1 . 7^*60 4 -2 4 3 52.358

1 .7366 2 0 7 1 + 52.663

1 .7324 2 5 2 0 52.801

1 71 Qn ^ 2 2 + 5 -4 2 3+ .53.409

1 .6901) 2 2 0 3 54.220

1 .6841 4 4 5 0 54.439

1 .6791 2 2 7 0 54.614

1 .6564 2 5 3 0 55.426

19
Ammonium Zinc Sulfate Hydrate, (NH||)2Zn(S0j|)2«6H20

CAS registry no. 7783-24-6

rrel

at, a; X — —

hkl 29('')

Sample 7 . 228 3 1 1 0 12.235

The sample was made by slow evaporation at room 0 . lioo 1 ii A 2 0 1 * * 1 Mil temperature of an aqueous solution of (NH^)2S0i| and c oft 0 1 c A 0 1 1 4.795

7nCn /.nou^j. 5 . MUU 0

1

A 1 1

1 f m1

1 D . *IU1 J . cue a _ 1

1 1 1

Color C 111 1 01 d

1

1 2 0 1 7.330

Colorless )i hoi 2 0 0 20.067

II n oc

. ico Au 2 1 OA CO A

_ 1

1 2 1 9r» AAll c.\} • ODH Symmetry classifications 1 An d. 0 1 21 .230 Crystal System Monoclinic

opace Group r,^^/a U4) }i 1 }i 1 . 1 Mo A 1 0 1 1 1 1 21 .404 Pearson Symbol mP78 3.967 cD -2 1 1 22. 396 Structure Type A Tutton salt 3.774 77 1 3 0 23.553

3.61

1

12 2 2 0 24.637

"3 RQQ 1

1 AD

1 2 1 oil 70A Data collection and analysis parameters

Radiation CuKa^ 3. 476 5 -2 2 1 25 . 608

waveiengtn i .t>^ut)yoi a 3 •4^:3 1 A1 D u 3 1 OA A 1 A 26 Standards Ag FP 3. 300 -1 3 1 0 A 00 A ocanned to 5.0° <i6 0 1 Jl A

3 . 1 MD 1 01 2

0 0 1 OD 0 Jl ll rrel \ , 1

0 ( I ) ±3 3.126 1 2 0 4 0 28.527

3.051 0 )i 34 2 1 1 29.245

Crystallographic constants of this sample 3.037 ti 0 48 2 3 0 29.390

a = 9.2388 (12) A 3.030 50 -1 1 2 29.453

b = 12.5173 (16) 2.954 4 -2 3 1 30.236

C = D • 1 D \o} 0 3 1 1 OA C 1 1

6 = 1 Ob . o52 (11)

n

1 AU 1 2 OA 7 A 1 30 . f 01 a/b = u . ( :3o 1 7I 0 2 OA flOft c/b = 0.4994 2.870 7 3 1 0 31.143

V = oy 1 . y^i fl-^

0 ft 1

1

0

c: 2 1 0 1 ftAJl 2.793 25 -1 2 2 32. 01

8

1 = 2 Density (calc.) = 1 .92o g/cm-^ 2. 75^1 1 "1 4 1 00 )l Q ll id . '404 ^ • n ^ f Q

3 2 1 00 Q A A id* yoo

• DDD*4 1

1 o3 2 0

0 0 A 0 Figures of merit 2 . 6288 2 "2 2 2

oil ATO jM . U (

0

F^Q = 1 42. 9( .0060, 35) 2. 5555 1

2

2 4 0 35.087

= 82.9 2,5116 7 2 3 1 35 .721

2. 4130 29 -3 3 1 + 36.759 Comments 2.4085 4 1 5 0+ 37.304

The structure of a Tutton salt, (NH^)2Mg(S0i()2*6H20, 2.3802 2 -2 3 2 37.765

was determined by Margulis and Templeton (#1). 5 3 1 1 38 . 405 The mean temperature of data collection was 23.4''C.

c. AU 5 1 oft Qft

A

io . yoD

2. 301

4

1

Jl 0 1 39 • 1 09 Additional patterns 2.2644 1 -4 1 1 39.776

PDF card 1 8-1 38 2.2177 17 2 4 1 40.649

2.1 765 8 4 1 0+ 41 . 455

References 2, 1 702 1

1

-3 4 1 41 .579

#1. Margulis, T.N. and Templeton, D.H. 2. 1 623 1 2 0 4 2 41 .740

Z. Kristallogr . , Kristallgeom. , Kristallphys.

,

2.1470 8 -2 5 1 42.051 Kristallchem.(1962) 1 17,334. 2. 1 394 8 -3 3 2 42.207

2,1260 6 -2 4 2 42.487

2. 0838 12 4 2 0 43.390

2.0545 1 -2 0 3 44.040

2.0273 14 -2 1 3 44.662

1 .9949 5 0 0 3 45.429

1 .9837 4 -4 2 2 45.700

continued

20
Aouonlua Zlno Sulfate Hydrate, (NH||)2Zn(S0|,)2«6H20 (continued)

d( A) jrel

hk.1 2e( °

)

T79699 ~o' 1 + 46.038

1 .9594 3 2 5 1 46.299

1 .9535 2 4 3 0+ 46.447

1 .9260 6 -3 5 1 47.151

1 .9206 6 0 5 2 47 .290

1 ,9091 1 3 -3 1 3+ 47.594

1 .8868 2 2 6 0 48.190

1 .8665 6 -2 6 1 48.748

1 .861

1

6 -1 3 3 48.900

1 .8436 4 -2 3 3 49.393

1 .8281 4 -5 1 1 49.841

1 .8198 4 4 2 1 50,085

1 .8151 5 1 1 3 50.223

1 .8078 6 1 5 2 50,440

1 .7993 7 2 4 2+ 50,696

21
Antimony Phosphate, SbPOji

Synonym

Antimony orthophosphate

d(A) MA 1 jrei hkl 26(»)

CAS registry no. 4.734 8 0 0 1 18.731 U71 3-^3-0 4.066 60 1 1 0 21 .840

^ 876 0 1 1 3.611 100 -1 0 1 24.637

Sample 3.386 92 0 2 0 26.299

The sample was made by stirring Sb203 in an excess

of 6 M H^POn for 5 days. 3.334 36 1 0 1 26.719

3.189 5 -1 1 1 27.956

2 QQ2 SI 1 1 1 ?Q fl^4 Color 2.545 14 2 0 0 35.236

Colorless 2.471 35 -1 2 1 36.332

2.3832 44 2 1 0 37.716

Symmetry classifications 2.3756 36 1 2 1 37.840

Crystal System Monoclinic 2.3650 30 0 0 2 38.017

Space Group P2,/m (11) 2.3205 1 -2 0 1 38.775 Pearson Symbol mPi2 2.2329 2 0 1 2 40.360

2.2137 2 -1 0 2 40.727 Data collection and analysis parameters 2.1949 6 -2 1 1 41 .091 Radiation CuKa-j 2.1700 15 2 0 1 41 .584 Wavelength 1.5U05981 A 2.1046 21 -1 1 2 42.940

26 Standard Si 2.0816 7 1 0 2 43.438

Scanned to 5.0° 26

oCl""®!) ±2 2.0638 30 1 3 0 43.831 2.0374 22 0 3 1 44.429

cp 1 1 2 lie con Crystallographic constants of this sample 1 .9390 17 0 2 2 46.815

a = 5.1057 (7) A 1 .9151 3 -1 3 1 47.434

b = 6.772M (7)

c = H.Ti5>i (1) 1 .8694 19 1 3 1 48.667

B = 94.613 (9)» 1.8266 9 2 2 1 49.885

1 .8061 12 -2 0 2 50.492

a/b = 0.7539 1.7731 1 1 2 2 51 .500 c/b = 0.7007 1 .7447 2 -2 1 2 52.400

V = 163.55 a3 1 .6931 20 0 4 0 54.124

Z = 2 1 .6887 18 2 3 0 54.278

Density (calc.) = 4.401 g/cm^ 1 .6456 3 3 1 0 55.820

1.6333 4 0 3 2 56.280

1 .6179 16 -2 3 1 + 56.864

Figures of merit

F30 = 104. 7(. 0077, 37) 1 .5938 22 -2 2 2+ 57.804

= 89.1 1 .5806 11 -1 3 2 58.332

1 .5766 7 0 0 3 58.494

1 .5645 4 2 3 1 58.990 Comments 1 .5415 6 -1 0 3 59.960

The structure of SbPOn was determined by Kinberger

(#1). 1 .5331 10 -1 4 1 60.323

The mean temperature of data collection was 24.4°C. 1 .5177 10 3 1 1 61 .001

1 .5093 4 1 4 1 61.379

1.4732 1L 1 0 3 63.050

Additional patterns 1 .4390 8 1 1 3 64.731 PDF card 23-793

Majling et al. (#2) 1 .4297 2 0 2 3 65.200

1 .4099 2 2 4 0+ 66.235 _

1 .4026 10 -1 2 3+ 66.624

References 1 .3913 1L -2 0 3 67.236

ify . Kinberger, B. 1.3763 5 0 4 2 68.067

Acta Chem. Scand.(1970) 24,320.

#2. Majling, J. et al.; (1979) 1 .3625 3 -2 1 3 68.857

Calculated Powder Diffraction Patterns for 1 .3406 5 2 3 2 70.140

Anhydrous Phosphates (VEDA. Bratislava. 1 .3344 3 2 4 1 70.517

Czechoslovak ia )

.

1 .3264 5 -3 3 1 71 .007

1 .3092 1 1 5 0 72.086

continued

22
Antimony Phosphate, SbPOi| (continued)

d(A) jpel hkl 2e(<')

1 . 291)5 1 L 2 0 3 73.036

1 .2817 5 3 3 1 73.885

1 .2545 4 1 5 1 + 75.761

1 .2353 4 -2 4 2 77.156

1 .2334 6 -4 1 1 + 77.297

1 .2108 1 -3 3 2 79.016

23
Barium Bismuth Titeinium Oxide, BaBij,Tij|Oi

Synonym

Barium bismuth titanate

(If fi^ jrel hkl ^ 0 V ]

1 0. 1)7 2 0 0 4 8. 439 The sample was prepared in the early 1960*s by W^S. 6.977 3 0 0 6 1 2.677

Rrnwpp at WR.^ The start 1 ne mat er ials BaCO-^ Bi ^0-, S 2^^ 9 0 0 8 1 6 . 930

dllU i iUp Variaud.Sc^ Wci c ilcdLtrU ill a pXctO illUIIl Oi UOlUXt; M . 1 86 7 Q 0 1 0 ? 1 Pin

3 . 846 1 8 1 0 1

1 n7

Color 3.722 2 0 3 23.886

Pol CtY* T P*^^ 3. 504 2 0 5 25.395

3.243 6 0 7 27.479

OjllUliCUX J Lr±CLk}OXl X ^i<Cl l.* J. WHO 2 . 970 1 00 0 9 30.061

^6 1 0 ^? 77^? ojJd^ Qna r* oc rir^rtiin TlJ / mmm ( 1 ^ Q 1 vji tjup ±^ / llUilUi V 1 J J / 2. 643 1 1 4 896 2.615 2 0 1 6 34.258

2.543 1 1 6 35.267

Ha t?^ pnTlpotinn Anfi analvsi*=? nspamp t fr

2. 473 1 0 13 36.297

RaHia1"ir\n ru K"rv - 2 . 4202 Ij 1 8 ^7 118

nd V t:; xtsiij^ uii ii 2fl ^ V ^^tandard'^ U CI 1 1 CI 1 V-i O WIV FPL 1 2. 3244 8 0 1 8 38.707

Scanned to 5.0" 26 2.2869 20 1 1 0 ^9 ^68

ad'"®^') +1 2.2621 2 0 15 39.81

2 . 0921 2 0 20 43 .209

0 17 4? S79

l 1 1 4 44.939

r> = 111 P,^^ ( U) 1 . 93122 0 0 47.008

1.9135 6 0 1 9 47. 478

r> /a - in ft^Rt^ 1 , 8887 4 1 1 6 48. 1 38

1/ — OtlH • A 1.8119 2 2 0 8 Rn ^18

Lt7 -~ ?C. 1 7706 1

1 1 1 8+ 51 .577

npn=ii1"v f oa 1 r> ) = 7 ^T*. s/om^ 1 .7538 2 2 0 1 0 52.107

1 .7260 2 1 1 53.011

1 2 0 1 2

r lgU"co Ol IllCr J. 1/ 1 , 6600 2 2 1 7 55.295

p _ 0£ 1 / nn77 lic;^ M — Al O 20 ~ ^ ' •

1 r

1 Li 1 0 23

1 .6194 21 2 1 9 56.806

1 .5537 2 2 0 16 59.441 Comments 1 .5365 2 1 0 25 60.176

The structure was determined by Aurivillius (#1). 1 .4949 1 0 0 28 62.034

The mean temperature of data collection was 24.7°C.

1 .4854 5 2 0 18 62.472

1 .4694 1 1 1 24 63.234

Additional patterns 1 .4387 5 1 0 27 64.742

PDF card 8-261 1 .41 92 1 2 0 20 65.744

1 .4139 1 2 1 17 66.024

Reference

#1. Aurivillius, B. Ark. Kerai(1951 ) 2,519.

24
Barium Copper Phosphate, Ba2Cu(P02)5

Synonym

Barium copper metaphosphate

jrel d( A) hkl 2d(")

Sample 10.61 3 2 0 0 8. 329

A 1:4:12 molar mixture of CuCOo •Cu(0H)2, BaCO^, and 7.583 5 -2 0 1 1 1 .660

NHijH2P0ij was heated up to 500°C, reground and heated 6.602 4 2 0 1 1 3.400

at 800°C for i\0 hours. 5.994 3 2 1 0 14.768

5.678 3

-1 1 1 1 5.595

Color 5.299 3 4 0 0 16.716

Very pale green 5.249 4 -2 1 1 1 6.876

5.069 9 3 1 0 1 7.480

4.919 9 -4 0 1 18.017

Symmetry classifications 4.892 7 2 1 1 18. 1 20 Crystal System Monoolinic

Space Group P2^/a (1'J) 4.714 2 0 0 2 18.810 Pearson Symbol mPIOS 4.665 3 -3 1 1 19.009

4.368 5 4 0 1 20.315

4.296 3 3 1 1 20.660 Data collection and analysis parameters 4.284 5 4 1 0 20.719

Radiation CuKa-j

Wavelength 1.5105981 A 4.101 33 2 0 2 21 .650 2e Standard Si 4.073 25 -4 1 1 21 .801 Scanned to 5.0° 26 3.976 7

-1 1 2 22.344

oCl'"®-'-) ±2 3.957 9 0 1 2 22.448

3.856 5 -2 1 2 23.049

Crystallographic constants of this sample 3.793 35 -4 0 2 23.437

a = 21 .410 (2) A 3.746 9 4 1 1 23.734

b = 7.2792 (9) 3.663 20 5 1 0 24.276

c = 9.5221 (12) 3.637 25 -3 1 2 + 24.454

g = 97 .945 (12)° 3.574 15 2 1 2 24.895

a/b = 2.9413 3.533 12 6 0 0 25. 190 c/b = 1 .3081 3.395 6 0 2 1 26.230

3.364 23 -4 1 2 26.471

V = 1469.75 A^ 3.327 100 1 2 1 26.777

Z = 4 3.303 29 4 0 2 26.973

Density (calc.) = 3-670 g/cm^

3.282 1 3 -2 2 1 27.150

3.236 9 3 2 0 27.540

Figures of merit 3.189 8 2 2 1 27.960

F3Q = 91. 9(. 0076, 43) 3.178 1

1

6 1 0 28.054

"20 ^ 3. 1 33 7 -6 1 1 + 28.470

3.077 1 -5 1 2 29.000 Comments 3.037 29 -6 0 2 29.387

The structure was determined by Laugt and Guitel 3.002 15 3 2 1 + 29.736

(#1). 2.927 4 -4 2 1 30.518

The mean temperature of data collection was 24.5°C. 2.909 10 -1 1 3

+ 30.715

2.884 20 -4 0 3+ 30.984

Additional patterns 2.841 4 -2 2 2 31 .460 PDF card 25-65 2.823 5 1 2 2 31 .664 Majling et al. (#2) 2.813 8 1 1 3 31 .788 2.799 11 -3 1 ^ + 31 .949

2.779 4 -7 1 1 32.183

2.740 1

1

5 1 2 32.661 Acta Crystallogr.( 1975) B31,1l48. 2.717 5 -5 2 1 32.939

#2. Majling, J. et al . ; (1979) 2.682 1 -4 1 3 33.385

Calculated Powder Diffraction Patterns for 2.650 21 8 0 0+ 33.795

Anhydrous Phosphates (VEDA, Bratislava,

Czechoslovakia)

.

2.593 17 7 1 1 + 34.569

2.561 8 3 1 3 35.005

2.553 6 4 0 3+ 35.116

2.483 1

1

-5 2 2 36.147

2.4608 7 -8 0 2 36.483

continued

25
Barium Copper Phosphate, Ba2Cu(P0^)g (continued)

d(A) hkl 2e(°)

2.t113 2 1 3 0+ 37.260

2.3726 9 -2 0 4 37.891 2.3655 4 2 3 0 38.008

2. jjo ( 0 1 2 3 2.330M 10 -8 1 2+ 38.604

2.3192 20 -7 2 1 38.798

2.31214 13 -2 3 1 38.917

2.2949 8 3 3 0+ 39.225

2.2814 a0 7 1 2 39.467

2.2747 8 -4 0 4 39.588

2.2558 3 -2 1 4+ 39.933

2.2496 2 -9 1 1 40.048

2.2434 3 0 1 4+ 40.163

2. 2365 3 2 0 4+ 40. 293

2.201

4

13 1 1 4+ 40.965

2.1865 5 3 2 3+ 41 .255 2.1757 12 -4 3 1 + 41 .471 2.1605 7 -1 3 2 41 .775

2 .

1 328 1 3 -1

0

0 1 + )l 0)10 42.343

2.1199 4 10 0 0+ 42.615

2.1068 8 5 3 0+ 42.892

2.1009 1

1

-3 3 2+ 43.019

2.0940 8 8 1 2 43.168

£ . 00 /

y

d 3 2+ 2.0408 5 8 2 1 44.352

2.0274 3 3 3 0 44.661

1 .9877 6 5 2 3+ 45.602

1 .9822 5 -9 2 1 45.736

1 .9741 1

1

"5 3 2^ lie noc "^o .935

1 .9658 9 -3 2 4+ 46.138

1.9275 5

-1 3 3+ 47.111

1 .9202 6 0 3 3 47.301

1 .9032 6 -2 0 5 47.750

1 . 8984 5 1 3 17 .o7o

1 .8920 7 9 2 1 48.049

1 .8469 2 6 0 4 49.301

1 .8410 2 -2 1 5

' 49.469

1 .8264 6 7 3

1

1

49.890

1 Q 1 7 Q

1 U 1

1

1 2+

1 .8137 5 1 4 50.266

1 .7847 4 10 1 2+ 51 .139

1 .7428 2 -9 1 4+ 52.463

1 .7304 2 -12 1 1 52.867

1 .7181 3 5 2 4+ 53. 276

1 .7134 3 -1

1

2 1 + 53.433

1 .7032 7 11 2 0+ 53.780

1 .6984 5 7 1 4+ 53.941

1 .6949 4 12 .0 1 54.063

1 .6907 3 0 3 4+ 54.209

1 .6758 3 -3 2 5 54.729

1 .6719 3 -10 2 3+ 54.869

1 .6637 1 2 4 2 55.162

26
Bariua Silicate, Ba^Sig02^

Synonym

Barium silicon oxide

CAS registry no. 11092-02-7

Sample

Stoichiometric amounts of BaCO^ and Si02 were ground

together and heated to goO'C for 20 hours, IBCQOC for 22.5 hours, and 1375°C for 21.5 hours with

intermittent grinding. Silicon oxide, SiOj (0.4 mol. %) was added for a final heating at ISTS'C for 22.5 hours.

Color

Colorless

Symmetry classifications

Crystal System Monoclinic

Space Group I»/a Pearson Symbol mC136

Data collection and analysis parameters

Radiation

Wavelength

26 Standards

Scanned to

CuKo^ 1.5105981 A Si FP

5.0'» 29

±6

Crystallographlc constants of this sample

a » 32.697 (H) A b - 4.6977 (9) c - 13.901 (2)

B = 98.11)1 (10)0

a/b

c/b

6.9602

2.9591

V = 2113.67 a3

Z = 1 Density (calc.)

Figures of merit

3.920 g/cm30

^20

72. 1(. 0083, 50)

38.5

Comments

The unit cell was determined by Roth (#1).

The mean temperature of data collection was 2>i.0°C,

Additional patterns

PDF card 12-518

Reference

#1. Roth, R.S. Priv. Commun.(1966)

d( A) jrel hkl 26( ° )

6.27 1L 2 0 0 5.126

8.10 1L 1 0 0 10.911

6.881 13 0 0 2 12.855

6.681 1 -2 0 2 1 3.236

6.031 10 2 0 2 1 1.677

5.657 1 -1 0 2 1 5 .651 5-396 1 6 0 0 16.113

1.911 1L 1 0 2 18.018

1.311 2 -2 1 20.127

1. 307 8 3 0 20.607

1.211 2 2 1 1 20.928

1.016 1 8 0 21 .919 3.890 10 -1 2 22.811

3.801 100 5 0 23. 387 3.726 71 -8 2 23.861

3.560 1) 3 1 2 21.989

3.509 1 -6 ^ 1 25.362

3.167 3 -2 0

h 25.675

3.139 3 0 0 1 25.881

3. 311 7 -1 0 1 26.661

3.289 51 8 0 2 27 . 087 3.272 82 2 0 1 27.231 3.237 12 10 0 0 27.533

3.218 62 5 1 2 27.703

3. 1 07 31 -6 0 1 28.706

3. 01

5

1L 4 0 1 29 .605 2.939 2 -6 1 3+ 30.388

2.860 1

1

7 1 2 31 .250 2.851 9 9 1 0 31.316

2.826 20 -8 0

II 4 31 .635

2.781 61 10 0 2 32.159

2.765 12 -3 1 1 32.355

2.710 3 1 1 1 32.659

2.697 2 1

2

0 0 ^^ 191 2.677 5 -1

0

1 1 33. 110

2.665 6 -5 1 1 2.617 2 3 1 1 31.237

2.513 3 -10 0 1 35.258

^ » JD t 3 9 1 2 ^1 ^si)

> -7 1 1

2. 110 3D -1

1

1 2 36 .802 2.399 1 12 0 2 37.165

2.392 IL -2 1 5 37.579

2 ^71 3 0 1 5 37.869

2. 3486 39 0 2 0 38.292

2. 3298 2 -9 1 1 ^8 61 ^ 2.3117 2 1

1

0 0+ 38 .929 2.3052 2 1 2 1 39.012

2.2926 5 -11 0 2+ 39.266

2.2858 6 -12 0 1 39.387

2.2677 10 7 1 1 39.716

2.2272 26 -6 0 6+ 10.169

2.2003 21 13 1 0 10.985

2.1917 15 -12 1 3+ 11 .095 2.1761 19 -13 1 2 11 .162

continued

27
Barium Silicate, BagSlg02^ (continued)

d( A) jrel hkl 2e( °)

2. 1 461 18 -1 1 1 4 42.069

2,1286 4 -8 0 6+ 42.431 2.0850 5 9 1

14 43.362

2.0736 17 -3 1 6+ 43.613

2.0407 4 1 1 6+ 44.353

2.0281 4 -5 2 3+ 44.643

2.0200 4 -16 0 2 44.834

2.0102 1 -10 0 6+ 45.064

1 .9909 23 12 0 ij 45.524

1 .9680 2 -9 2 1 + 46.084

1 .9507 5 15 1 0 46.267

1 .9542 6 -15 1 2+ 46.429

1 .9083 15 2 2 IJ 47.613

1 .9005 7 10 2 0+ 47.821

1 .8957 3 5 1 6+ 47.951

1 .8840 2 8 0 6+ 48.266

1 .8739 10 -16 1 1 + 48.543

1 .8628 5 -16 0 M 48.853

1 .8248 16 15 1 2 49.939

1 .8061 14 14 1 3+ 50.492

1 .7985 52 18 0 0+ 50.719

1 .7773 2 2 1 7 51 .368

1 .7677 2 -14 1 5 51 .669

1 .7651 2 17 1 0+ 51 .749

1 .7572 8 -1 4 0 6 + 51 .999

1 .7333 7 -4 0 8 52.770

1 .7104 2 -6 0 8 53.535

1 .6975 2 9 1 6+ 53.972

1 .6576 2 17 1 2 55.382

1 . 6380 24 -12 2 4 56.103

1 .6237 1

1

-1 1 8 56.642

1 .6160 20 -6 2 6+ 56.937

1 .6077 2 -19 1 2+ 57.259

1 .6030 2 1 1 8 57.440

1 .5950 1 -15 1 6+ 57.755

1 .5771 1 -8 2 6+ 58.475

1 .5671 1L 14 2 2+ 58.886

1 .5527

_

10 -9 1 8+ 59.486

28
BarluB TitanluB Borate, BaTi(B02)2

Synonym

Bsrluin tltanluin bi3(bopat8)

jrel d(A) hkl 2e('')

Sample 5.465 7 0 0 3 16.206

The sample was prepared by J.M, Mtllet by heating 4.204 19 1 0 1 21 .114 stoichiometric amounts of BaTlO, and H^BOg at 700 "C 3.843 73 0 1 2 23.126

for 2 hours. Then it was ground and heated for 2 2.984 100 1 0 4 29.925

successive periods at 950''C for 24 hours. 2. 7316 4 0 0 6 32.759

2.6193 22 0 1 5 34.205

Color 2.5118 35 1 1 0 35.718

Colorless 2.2825 15 1 1 3 39.447

c. . \ 303 1 Q f\u 2 1 111 "ti .050 AkA 2.1025 29 2 0 2 42.985

Symmetry classifications

Crystal System Rhombohedral 2.0624 5 1 0 7 43.862

Space Group RSC^JS) 1 .9214 9 0 2 4 47.270 Pearson Symbol hRIO 1 .8542 36 0 1 8 49.092

Structure Type Dolomite 1 .8493 45 1 1 6 49.233

1 .8217 5 0 0 9 50.030

Data collection and analysis parameters 1 .6359 2 2 1 1 56.183

Radiation CuKa-i 1 .6122 16 1 2 2 57.084

Wavelength 1 . 5^05981 A 1 .5341 7 1 0 10 60.280

29 Standard Ag 1 .5260 17 2 1 4 60.634

Scanned to 5.0" 26 1 .4915 7 2 0 8 62.190

od''®^) ±2

1 .4742 5 1 1 9 63.001

1 .4701 6 1 2 5 63.198

Crystallographic constants of this sample 1 .4502 6 3 0 0 64.167

Hexagonal axes) 1 .4100 1

L

0 1 11 66 . 229

a = 5.02331 (16) A 1 .4015 3 3 0 3 66.680

c - 16.3939 (7)

1 .3661 2 0 0 12 68.647

1 .3455 2 2 1 7 69.852

c/a •= 3.2636 1 .3089 8 0 2 10 72.102

V = 358.26 a3

1 .2827 9 1 2 8 73.816

1 .2809 10 3 0 6 73.939

Z - 3 Density (calc.) = 4.211 g/cm^ 1 .2558 6 2 2 0 75.669

1 .2293 1L 2 0 11 77.601

1 .2238 1L 2 2 3 78.015

1 .2113 1L 1 0 13 78.980

Figures of merit 1 .2034 3 1 3 1 79.600

F:,0 - 151 . 5(. 0060, 33)

- 245.4 1 .2001 7 1 1 12 79.863

1 .1935 5 3 1 2 80.391

1 .1609 4 2 1 10 83.137 Comments 1 .1577 9 1 3 4 83 .424 The structure was studied by Vicat and Al^onard (#1). 1 .1410 3 2 2 6 84.928

The temperature of data collection was approximately

25.0''C. 1 .1346 2 3 0 9 85.519

1 .1324 8 3 1 5 85.728

1 .1306 2 0 1 14 85.894

Additional patterns 1 .1044 1L 1 2 1

1

88.449

PDF card 22?:96 1 .0909 1L 0 2 13 89.840

1 .0852 1L 4 0 1 90.440

1 .0781 1L 0 4 2 91 .201 Reference 1 .0726 1L 1 3 7 91 .808

#1. Vicat, J. and Al^onard, S. 1 .0511 2 4 0 4 94.251

C. R. Seances Acad. Sci., Ser. C(1968) 1 .03976 5 3 1 8 95.607

266,1046.

1 .03382 1L 2 2 9 96.335

1 .031 19 1L 2 0 14 96.662

1 .00220 1L 1 1 15 100.458

29
Barium Titanium Oxide, BaTl50„

Synonym

Barium titanate

Sample

The sample was prepared at NBS by J. J. Hitter by

hydrolysis of a nonaqueous solution containing

barium and titanium ethoxides in a 1:5 molar ratio.

The precipitate was recovered and dried at 110°C. The

sample was then heated at llOfloC for 22 hours.

Color

Colorless

Symmetry classifications

Crystal System Monoclinic

Space Group P2,/n (1^4) Pearson Symbol mPo8

Data collection and analysis parameters

Radiation CuKa^ Wavelength 1.5^105981 A 29 Standard W

Scanned to 5.0° 28

±3

Crystallographic constants of this sample

a = 7.6691 (4) A

b = 14. 0^410 (8)

c = 7.5335 (5)

8 = 98.359 (5)°

a/b = 0.5^62

c/b = 0.5365

V = 802.614 a3

Z = i4 Density (calc.) = '4.575 g/cm^

Figures of merit

30

^20

92. 6(. 0061, 53)

^45.

2

Comments

The structure was determined by Tillmanns (#1).

The mean temperature of data collection was 23.'4<'C.

Additional patterns

PDF card 29-205

Reference

#1 . Tillmanns, E. Acta Crystallogr. Sect. B(1969) 25, 1'4l4i4.

d( A) hkl 26(0)

6.683 4 1 1 0 13.238

5.757 6 -1 0 1 15.380

5.159 9 1 2 0 17.174

1 .970 4 1 0 1 17.834

^4 .68*4 2 1 1 1 18.932

3.966 24 0 3 1 22.398

3.796 38 2 0 0 23.415

3.729 31 0 0 2 23.843

3.51

1

15 0 4 0 25.346

3.')'47 31 -1 1 2 25.823

3.^408 3 1 3 1 26.126

3.338 29 2 2 0 26.685

3.292 26 0 2 2 27.062

3.203 27 -2 2 1 27.831 3.187 74 1 4 0 27.974

3.176 100 0 4 1 28.076

3.119 11 2 1 1 28.600

3.090 13 1 1 2 28.870

2.997 18 -1 4 1 29.790

2.911 80 2 2 1 30.693

2.888 28 1 2 2 30.943

2.876 29 -2 0 2 31 .068 2.867 28 1 4 1 31.169

2.832 30 -1 3 2 31 .571 2.661 12 -2 2 2 33.651

2.6*40 9 2 3 1 33.929

2.628 9 0 5 1 34.090

2.5136 35 -2 4 1 35.691

2.5081 34 -3 0 1 35.772

2.^4893 1 3 1 0 36.052

2.'l8'47 3 2 0 2 36.121 2.4696 7 -3 1 1 + 36.349

2.4465 13 0 1 3+ 36.705

2.4326 4 -1 1 3 36.921 2.3795 5 3 2 0 37.776

2.3625 5 -3 2 1 + 38.058

2.3420 9 0 2 3+ 38.404

2.3294 6 -1 2 3 38.621 2.2657 3 1 0 3+ 39.751 2.2429 6 0 5 2 40.173

2.2370 8 1 1 3+ 40.283

2.2320 6 0 6 1 40.378

2.2112 17 -3 3 1 40.774

2.2050 17 -2 1 3+ 40.894

2.1942 33 2 3 2+ 41 .104

2.1840 23 -1 3 3 41 .306 2.1677 18 -1 6 1 41 .630 2.1429 6 -3 2 2 42.134

2.1276 7 -2 2 3 42.452

2.1171 14 1 6 1 42.673

2. 0613 2 3 3 1 43.888

2.0521 27 3 4 0 44.094

2.0410 37 -3 4 1 44.347

2.0279 27 0 4 3* 44.649

2.0200 25 -1 4 3 44.834

continued

30
BarluB Tltanlua Oxide, BaTlcOn (continued)

xrel hkl

2. 01 Id 1 U d MMiiji QAn , you

1 QQ 1 R 6 0

1 .9820 4 0 6 2 45.740

1 .95'45 5

-1 6 2 46.421

0 3 1 2 • OD M

1 . 9339 QO d 1 MDiiA QJiA• yMO

1 •y<i\ i

c0 4 1 )I7 0 7'3 ^ \ *d{ i 1.9165 4 -3 0 3 1.9034 6 1 4 3

Q0 — 1 7 1 + 117 M QQQ ( • yyy

Q0 — 0C. 4 -k *40 HQ 070 , d { d

QO 5 1 llA AP7 1.8608 25 0 5 3+ 48.909

1.8548 28 -1 5 3 49.075

1 AJiQQ Q

y 3 2 3

llQ 01 ll

1 . 0390 — Jlq 2 1

ll 4 2 0llQ 7C1

1 ,8154 3 -2 6 2 50,215

1.7998 7 -4 0 2 50.679

1 . 7777 3 d 0 4+ CI 0 c A

Z> \ . ODD

1 77111 D

7J

5 + J

c;i ii A7

1 TAllt; 0 3 1 + D 1 7AQ • 1 oy 1.7557 8 -3 5 2+ 52.046

1 .7429 5 -4 2 2 52.460

1 70ft<; d 1 1 4 CO CO A

1 . f 309 h A

U CO Ac; 1

1 700

1

£0

ll 2 1 + CO 1 n A

1 .7098 14 1 8 0 53.553

1.7032 14 2 6 2+ 53.777

1 . 0909 1 1 — 1

1 6 3+ CO Q OC

1

1 . ABOC 00^:5 h — 0 4 3

c;li liQ ll

1 fi7ftfi 1 . 0 f 00 h

I 8 1 Rll DH • Aqo D 0^ 1.6746 4 -4 4 1 54.774

1 .6620 3 -2 3 4+ 55.223

1 fiCli7 1 . DDI I i

1

1 8 1 CC llQA

1 ll O 5 1 cA nfil

1 • Oc (

0

1

1 6 3 DO • MOO

1 .6151 5 -4 1 3+ 56.970

1 .6060 3 -3 1 4 57.322

3 d. 5 3 C7 (too

1 CO An d

\\ 4 0 2 C7 Ann 5 ( . DUU

1 • DOOD 3 1 2 DO . (Jl U 1.5853 3 4 4 1 + 58.142

1 .5779 5 -2 8 1 + 58.443

1 CT O^ D 1 8 2+ DO .010

1 CA(^7 1 .5007 5 3 7 1 + DO . oyy

1 C£ f*\7

1

.

5d07 1 71

7

u 7 3+ D9 .

1

DU

1 .DD09 1 71 ( — 1

1 7 3

1^0 3n7 Dy . 3u f 1.5359 5 -4 3 3+ 60.204

1 .5281 4 -3 3 4+ 60.544

1.5131 2 4 3 2 61 .205

1 .5058 2 -1 9 1 61 .535

1 .5001 5 2 3 4 61 .792

1 .4973 5 -3 7 2+ 61 .923 1.4862 9 1 5 4 62.436

cl(A) hkl 2e(°)

1 .4830 15 -3 6 3* 62.588

1 .4753 4 -4 4 3 62.951

1 .4684 2 -3 4 4 63.282

1 . 4538 4 -2 1 5 63.989

1 .4508 6 -5 2 2 64. 1 37

1 .4466 8 5 0 1 64.349

1 .4422 10 3 8 0 64.569

1 . 4380 20 -5 8 1 + 64 . 777

1 .4308 6 -2 2 5+ 65.143

1 .4284 2 -1 9 2 65.267

1 .4240 5 1 0 5 65.494

1 .4167 4 5 2 1 + 65.875

31
Barluffl Titanium Oxide, Ba2T10||

Synonym

Barium orthotitanate

rrel X hkl 9fl ^ 0 \

7 — 1

1 0 1

1 A 3ll7

1

1 1

1 0 1 17 1 70

ll llpl a

1 1 1

ll ^lit; c

1 0 on hoc

Q rn A 1 A ll PA3 h 1

1 1 1 Oft 757

2 i4 prepcirea uy gnnuing Dai anu oavvjo

1 fi1 Q J • O 1 7 94 -P 1 1 9ll e;A9 33 1 1 9'% ftAA TUfiQoC for ?i4 houra ?49 33 0 2 1 c ( • ^3^

J.^ 19^ ' 7 J 25 0 1 0 27 924

90 —1 2 1 9R 117? Color

X6iiowisn gray — 3 0 1 9ft R7A

^ 1 ni t;9 2 0 9ft 7fiR

"3 n7Q 1

1 2 1 9ft Q711 .7(4

oyiiiiii^ui y ^xoooxi K^ctuiuiio n 0 2 90 9I19

^i'»»ro1"ril Ctfot*^pn My^M/^rtl Ifilrt i^rys uai oys tein rionoc j. i n i

c

? Q7R 0 1 903U ni R . U 1

D

opace uroup r^^/n

• o 3vJ « \j 1 2 1 R1 fi 31 . D 1

0

2 . 801 8 -2 2 1 ^1 09fi ? 77ll cJ "1 1 2+

Hat's r>Al1»r»t"ii^ri anH analu^l^ na T^amAl" pi^ ^ ?C. * 7?Q \ C-7 Q 2 2 1 3c^9 . 7fi6 ( uu

^ • ( UQ ll —

p

0 2+ 00 n7p 33.Ul<i naVcXcngtn 1 •DMUD^O 1 ft lid ouanuarab w r r 71 )\ 0 0

"311 34 npft . u^o

Q 0 f-i n i2i H \- r\ R no Q ? RQ

1

^ • -)7 1 0 2 0

oil Ron

OV-L J ±5 — p 1 2 oc 1 pli 3D .

1

30 n 1 0 3U m\J I \J 9 ll lie; 1 9 0c. 1 2 9A30 . 79n ( CK) Crystallographic constants of this sample

0 nu 2 2 37 fln7 3 f . 0'-' 1 — 1

1 2 2+ oft 30 . pufi

0

c = 6.1147 (5) 2.3085 12 1 2 2 38.985

B = 93.182 (6)0 2.3020 1

1

2 3 0 39.100

eL • c.\j^d. 91 3 1 2* OQ 77Q

a/ D - 1 • 5 I HO

r»/h - n 7QAQ 9R —p 2 2 lin •lie. 77P

V = 494.24 a3

7 _pc. 3 1 + Ill ^^741 2. 1526 16 3 1 2 41 .937

Z = 4 2.1 409 15 2 2 2 42.175

Dens i ty ( calc . ) = 5.195 g/ cm^ UO ( 0

00 3 3 0liO 7I1A 43. ('(O

<;.uji i

9fi c 1 0

ll ll RCQ

Figures of merit 2. 0261 -5 0 1

ll ll AQft

r OQ = T7o(.00o2, 47) 2. 01 60 1 0 -3 2 2+ ItJl OO^l "20 " ^^'^ 1 .9671 3 U 1 3 . 1 (JO

1 .9580 /:D 5 0 1 + )iA 00)1

. 33')

Comments 1 .y5ii ( c 1 1 3

llA llfi7 40 « 40

(

The structure was determined by Bland (#1). 1 . 9400 iiO — 1 3 2+ llA 7flQ 40 . 1 oy The mean temperature of data collection was 24.8''C. 1 .9357 1

9

3 2 2 4o.oyo

1 3 1 1 3+ I17 JlOP

1 . 8820 3 1 2

ll Q 010 40 . 322

Additional patterns

Pur card o-Zll 1 .iJ'tOt) 0 5 2 0

ll n 0 rtrt 49.309

1 . 8306 g 0 4 1

ll rt nnt^ h9 ,1(0

1 .01 ID c. 1 3 Reference 1 .8046 27 -3 0 3 50.537

#1 . Bland, J. A. 1 .7979 22 0 2 3+ 50.739 Acta Crystallogr.(196l ) _1_4,875.

1 .7871 14 -1 2 3 51 .065

1 .7761 19 -4 3 1 51 .407

1 .7557 11 6 0 0 52.046

1 .7391 22 4 3 1 + 52.582

1 .7348 19 -5 1 2 52.724

continued

32
Bariua Titanium Oxide, Ba2T10^ (continued)

d(A) jrel hkl 29(°)

1 .71 99 1

1

2 4 1 + 53. 21

4

1 .6864 1

1

3 3 2 54.358

1 .6835 10 3 4 0 54.458

1 .6712 8 -6 1 1 54.893

1 .6510 12 5 1 2 55.624

1 .6249 Q0 0 1 1 + 50 .595

1 .6152 5 -5 2 2 56 .968

1 .5966 8 6 2 0 57.693

1 .5925 4 0 3 3 57.854

1 .5652 10 -2 4 2+ 58.964

1 .5598 1

0

r -D 0 2 59 . 1 86

1 . 5468 3 5 2 2+ 59.735

1 .5369 5 4 1 3 60 . 1 59

1 .5263 16 0 0 4+ 60.619

1 .4911 2 -3 4 2+ 62.209

1 . 4oot) 5

cD 0 2 0.; . 41 0

1 . 4765 2 -1 5 1 + 62.893

1 .4734 2 2 5 0 63.041

1 .4716 3 1 5 1 + 63.129

1 .4575 7 3

h4 2 63.809

1 . 4451 3 0 2 2+ £ ll ll 0 0

1 . 4423 7 7 0 1 DM . DOT

1 . 4276 1

L

2 5 1 + 65 . 31

1

1 .4060 2 3 5 0 66.442

1 .4012 3 -4 h4 2+ 66.701

1 .3963 0 1 2 4+

1 . 3899 rD -41, 3 3 67.311

1 . 3861 7

c0 2 2'7 COO

1 .3769 4 1 4 3+ 68.034

1 .3620 1 -2 4 3 68.884

1 .3553 2 1 5 2 69 . 274

1 .3519 2 2 2 4

c^c\ (1 70

1 .3507 4 3

] 4+

1 .3460 6 -6 1 3 69.819

1 .3392 5 -3 2 4 70.225

1 .3371 8 4 3 3+ 70.351

1 .3261 4 4 5 0 71 .027

1 .3166 4 8 0 0 71 .617

1 .3049 2 -5 4 2 72.357

1 .2971 6 7 3 0 72.862

33
Barium Tltaniun Oxide, BajiTii^O^Q

Synonym

Barium tltanate

Tetrabarium 13-titanate d(A) jrel hkl 2e(«')

8.54 7 0 2 0 10.351 Samp1

6

Q

7 0 1 1 + 1 A "3 1 ll

1 0 • 0 1 ^ The sample was prepared from stoichiometric amounts 4.933 3 0 0 2 17.967

of BaTlOo and Ti02. The mixture was heated at 1000»C 4.651 21 1 3 1 + 19.068

for one day, then ground and heated further at 1280»C 4.268 48 0 4 0+ 20.794

for about 43 hours.

4.089 8 1 2 2 21 .717

4? 3 1 + 00 noli Color 3.647 4 2 4 0+ 24.387

Colorless 3.516 12 4 0 0 25.309

3.399 21 3 0 2+ 26.200

Symmetry classifications 3.251 45 4 1 1 + 27.411 Crystal System Orthorhombic 3.148 100 1 1 3+ 28.332

Space Group Abma (6i4) 2.931 31 2 5 1 + 30.469 Pearson Symbol oCl88 2.861 61 4 3 1 + 31 .240 2.843 17 0 6 0 31 .442

Data collection and analysis parameters 2.791 50 1 3 3 32.047

Radiation CuKa^ 2.714 13 4 2 2+ 32.975

Wavelength 1.5405981 A 2.6706 33 5 1 1 33.529

26 Standard Ag 2.6568 63 3 5 1 + 33.708

Scanned to M.O" 29 2.6377 7 2 6 0+ 33.959

2.4638 9 0 6 2 36.438

1 0 D 3 1 + OA 771 Crystallographic constants of this sample 2.3763 3 4 5 1 + 37.829

a = 14.059 (2) A 2.3690 3 0 2 4 37.951

b = 17.065 (2) 2.3429 1

1

6 0 0 38.390

c = 9.8679 (12)

2.3343 13 1 7 1 + 38.536

a/b = 0.8238 2.3282 9 2 0 4 38.642

c/b = 0.5783 2.2597 4 6 1 1 + 39.861

V = 2367.48 a3

Z

= 4

2.2436 18 2 7 1 + 40.159

2.2134 6 4 3 3 40.732

Density (calc.) = 4.635 g/cm^ 2.1824 61 3 0 4+ 41 .337 2.1325 3 0 8 0 42.350

2.1205 17 5 1 3+ 42.602

Figures of merit 2.1155 19 3 2 4+ 42.708

FoQ = 71 .0( .0064, 66) 2.0532 9 6 4 0+ 44.069

= 45.9

2.0181 48 4 6 2+ 44.877

2.0011 12 5 3 3 45.279 Comments 1 .9642 16 4 5 3+ 46.180

The structure was determined by Tillmanns (#1) and 1 .9431 24 3 4 4 46.709

Negas et al. (#2). The cell reported here is 1 .9397 27 1 7 3+ 46.798

pseudo-hexagonal with "a"=-9.858 and "c"=-1 4.060.

The mean temperature of data collection was 24.5''C. 1 .8955 6 6 5 1 + 47.956

1 .8884 5 2 1 5 48.148

1 .8603 14 7 0 2+ 48.923

Additional patterns 1 .8540 30 5 0 4 + 49.100

PDF card 26-762 1 .8248 18 4 4 4 49.938

Rase and Roy (#3) reported as BaTlaO?

1 .8176 5 7 2 2 50.149

1.8114 10 5 5 3+ 50.332

References 1 .8065 10 3 8 2+ 50.478

#1. Tillmanns, E. 1 .8026 13 2 3 5+ 50.597

Inorg. Nucl. Chem. Lett. (1971) 7,1169. 1 .7317 5 3 6 4+ 52.825

#2. Negas, T. et al.

J. Solid State Chem. (1974) 2,297. 1 .7209 7 8 2 0+ 53.181

/^3. Rase, D.E. and Roy, R. 1 .7069 4 0 10 0+ 53.654

J. Am. Chem. Soc.(1955) 38,102. 1 .7048 5 7 5 1 + 53.724

1 .7007 6 5 4 4 53.862

1 .6600 9 2 5 5 55.295

continued

34
Barium Titanium Oxide, BaijTli^O^o (continued)

d( A) hkl 2e( °)

1 .6552 1

1

8 3 1 + 55.169

1 .6177 9 1 3 5 + 55.713

1 .6115 16 0 0 6+ 55.863

1 .6106 9 7 3 3 56.005

1 .6217 3 8 1 0+ 56.603

1 .61 27 5 0 10 2 57.063

1 .6071 12 5 7 3

+ 57.282

1 .6011 1

1

1 2 6 57.397

1.5776 5 6 8 0 58.155

1 .5718 5 2 10 2 58.690

1 .5572 21 7 6 2+ 59.298

1 .5535 15 5 6 1 + 59.150

1 .5365 6 1 5 5+ 60.177

1 .5321 10 7 2 1 + 60.366

1 .5256 15 1 1 6+ 60.653

1 . 1996 6 2 1 6+ 61 .816

1 .1975 15 2 11 1 61 .912

1 .1911 9 8 6 0+ 62.056

1 .1891 7 9 0 2+ 62.287

1 .1632 6 7 1 1 63.530

1 .1591 5 6 3 5+ 63.71

9

1.1313 18 8 0 1 + 65.119

1 .1212 23 0 6 6 65.181

1 .1111 9 8 7 1 + 66.171

1 .1061 16 9 1 2+ 66.137

1 .3991 7 5 10 2+ 66.811
Barium Tltanlin Oxide, BagTi^yO^g

Synonym

Hexabarium 17-titanate

Sample

The sample was prepared from stoichiometric amounts

of BaTiOo and Ti02. The mixture was heated at lOOO^C

for one day, then ground, and heated further at IZSCC for about ^3 hours.

Color

Colorless

Symmetry classifications

Crystal System Monoclinic

Space Group A2/a (15) Pearson Symbol mC252

Data collection and analysis parameters

Radiation

Wavelength

29 Standard

Scanned to

0(1 rel >

CuKa^ 1.5405981 A Ag FP 5.0° 29

±3

Crystallographic constants of this sample

a = 18.930 (2) A

b = 17.103 (2)

c = 9.8913 (11)

B = 98.74 (1)0

a/b = 1 .1068 c/b = 0.5783

V = 3165.22 a3

2 = 4 Density (calc.) = 4.781 g/cm^

Figures of merit

^20

= 67. 4(. 0072, 62)

23.3

Comments

The structure was determined by Tillmanns and Baur

(#1).

The mean temperature of data collection was 24.5''C.

Additional patterns

PDF card 26-321

Reference

#1. Tillmanns, E. and Baur, W.H. Acta Crystallogr. , Sect. B(1970) B26,l645.

d(A) jrei hkl 28(0)

8 S4 8 0 2 0 in 7m

71 . 79,^ 1 U3 1

0

l 2 0 1 1 7^7

ft 71 1^ a0

0c. 2 0 5.913 5 2 1 1 1 4.971 t.733 9 3 1 1 18.733

4.674 1

Q

1 3 1 + 1 ft Q7n

4.632 J -2 0 2 1 Q 1 ilU 4 ?77 3D 0 1) 0 ?0 77?

4.226 4 2 7 1 21 .007 4.168 48 1 4 0 21 .301

4 nvi 2 -2 2 2 ?1 707 4.028 •3D 1 2 2 22.049

3.888 5 2 14 0+ 22.852

3.749 15 -3 2 2 23.716

3.729 38 3 3 1 23.843

n 2 2 ?ii .III 111

3 -4 0 2 24 . 227

71 1 1 24.684

3.524 3 3 4 0+ 25.253

3.429 3 5 2 0 25.966

?ft ^0 -> 1 1 + 07 oco

n 5 1 + 0 1 7J ?7 fim 3.178 56 -2 1 7ij 28.058

3.149 59 4 0 2 28.321

3.118 6 0 0+ 28.604

80 -s 3 1 28 .809

3. 080 58 1 1 3 28 .971 3.061 76 -6 1 1 29.155

3.037 10 -3 1 7 29.386

2.984 67 -7 4 2 ?Q Q1 7

7 14 2 2+ 70 ?07

3 5 2 0+ 70 47? 2.853 100 -1 7J

7 31 .326 2.831 24 -6 0 2+ 31 .575

p fti 1 7Q 7 5 1 + ^1 ft 1 n

? 7sn q 7 4 2 • -* J 1 ?^ . 77f) ( 5 -6 7 1 ^P 77fi 2.723 7 -4 J 1 32.866

2.714 7 -3 7 7 32.983

1^ . QOO 0 -kD 2 2+ 77 7nn

1 Cl .-7

I 1 1 77 77fi

1 2 2 77 QI17 2.597 19 4 \> 1 34.515

2.571 4 -5 4 2 34.867

9 Rc: 1 c. • D!? 1 7 7 2 0 3D .

OV

u 4 0 —c:

-) 5 1 33 . 1 f 0 2.4749 3 4 1 3 36.268

2.4638 12 6 0 2+ 36.437

2.4577 13 -2 0 4 36.532

2.4280 11 -7 3 1 + 36.994

2.3603 3 -6 4 2+ 38.095

2.3492 16 -2 5 3 38.282

2.3389 23 8 0 0+ 38.458

continued

36
BarluB Tltanlua Oxide, Ba^Ti^^O^ (continued)

d(A) hkl 2e('')

2,3278 16 5 1 2 38. 619

2.3020 6 -6 5 1 39.100

2.2910 13 1 39.295

2.2823 12 2 0 1 39.151 2.2778 37 2 7 1 + 39.531

2.2662 20 7 1 0+ 39.713

2.2508 36 -1 6 2 10.025

2.2311 12 2 5 3+ 10.389

2.1891 5 3 7 1 + 11 .201

2.1^465 1 -1 7 1 12.061

2.1 MOO 15 -1 1 1 12.191

2.1132 51 1 6 2 12.756

2.0831 12 -6 0 4-f 13. 105 2.0777 39 1 1 1 13.523

2.0M23 8 1 0 i\ 11.317

2.0366 15 -5 7 1 + 11.117

2.01 95 6 1 5 3+ 11.811

2.0088 15 -6 6 2+ 15.096

1.9887 11 -8 1 2+ 15.577

1 .9701 6 -9 3 1 + 16. 032

1 .9607 11 -1 8 2+ 16.265

1 .9552 19 0 7 3 16.105

1 .9195 16 -2 7 3+ 16. 517

1 .9'»'»2 9 1 8 0 16.681

1 .9216 15 -6 7 1 17.261

1 .9086 6 -7 2 1 17.606

1 .9035 7 5 5 3+ 17.712

1 .8982 6 -1 1 5 17.882

1.8709 20 10 0 0+ 18.626

1 .8618 30 9 3 1 + 18.797

1 .8175 10 2 1 5+ 19.283

1 .8131 11 1 1 1+ 19.110

1 .8317 22 -8 0 1 19.650

1 .8069 3 -7 7 1 + 50.167

1.7959 8 6 0 14 50.798

1 .7919 9 -9 3 3 50.919

1 .7798 1 6 3 1 5+ 51 .291

1 .7615 15 -8 6 2 51 .767

1 .7605 13 -8 5

3 51 .896

1 .7288 3 -6 7 3 52.919

1 .7078 17 3 3 5 53.623

1 .7031 15 1 10 0 53.771 1.6818 9 -6 6 1+ 51.519

1 .6685 5 11 2 0+ 51.990

1 .6601 6 1 6 1 55.291

1 .6177 12 -2 0 6+ 55.711

1.6316 9 8 6 2+ 56.231

1 .6282 7 -7 8 2 56.173

37
Beryllitm Oxide, BeO

Mineral name

Di ± Jl i. y oyil Wurtzite Group d(A) jrel hkl 26(0)

Zincite Subgroup

^- • J J 1 VJ j 0 0

<1 • 1 ooo jO nU 0 2 111 010

\^h.o registry no* o^ nfi 1 • uu I 0

1

1 u 1 H3. 00*f

1 t^OTt^ 1 . V7 1

D

1 Q 1 U 2 5 1 . DDo

1

1 1 0 fiQ ftPR

1 ?'?7ft 1 . £1 J f O

1

1 U \\> .yl C

11 • 11 fiR'i Wj o£. nu

ft 00 cni Oc . J\i I

1 1 oc.

1 . 1 288 2

ftu 1

1 86.061

1 . 09'<8 0 U

u 89 1|^8

Color

Pr»l rtr»l 2 2

ftU c. 0 QQ1 7 1

L

1

1 ftu

Il

1 U 1 .707

c: o 0 a 0 88^18 2 2 1 0 121 .il28 Crystal System Hexagonal 0.86569 2 2 1 1 125.699

Space Group PS^mc (186) Pearson Symbol hP4 0.85000 1 1 1 129.981 0.81999 5 1 0 5 139.902

0.81901 2 2 1 2 U0.280

Data collection and analysis parameters

Radiation CuKai

Wavelength 1.5^405981 A 26 Standard Si

Scanned to 5.0° 28 od'^el) ±1

Crystallographic constants of this sample

a = 2.69808 (8) A

c = 4.3785 (2)

c/a = 1 .6228

V = 27.60 a3

Z = 2 Density (calc.) = 3.009 g/cm^

Figures of merit

Fl8 = 137. 0(. 0073, 18)

= '(37.

4

Comments

The structure was determined by Zachariasen (#1).

The temperature of data collection was approximately

25.000.

Additional patterns

PDF card 4-843, Swanson, H.E. and Tatge, E. (1953).

Natl. Bur. Stand. Circ. 539,1, 36. Zachariasen (#1)

Hanawalt et al. (#2)

Claassen (#3)

References

#1. Zachariasen, W.H.

Z. Phys. Chem. (Leipzig) ( 1 926) 1 19,201

.

#2. Hanawalt, et al. Ind. Eng. Chem., Anal. Ed. (1938) J[0,457.

#3. Claassen, A. Z. Phys. Chem. (Leipzig)(1926) 124,139.

38
Blsouth DysprosluB Tltanlua Oxide, ^^2'6^0'H'^^3'^\2

Sample

The sample was made by combining Bi^Tl^O^^ ^^th Ti02

and Dy20o. The mixture was heated at 900 °C for 18 hours, then at 1050»C for 22 hours.

Color

Grayish greenish yellow

Symmetry classifications

Crystal System Orthorhombic

Space Group c*** Pearson Symbol oC76

Data collection and analysis parameters

Radiation

Wavelength

26 Standards

Scanned to

CuKa,

1.5405981 A FP W 5.0° 26 ±2

Crystallographic constants of this sample

a = 5.4256 (5) A b » 32.783 (2)

c - 5.3923 (6)

a/b

c/b

0.1655

0.1645

V = 959.29 a3

Z = 4 Density (calc.)

Figures of merit

7.984 g/cm3

30

^20

56. 2(. 0086, 62)

= 37.4

Comments

In 1950, AurivilHus (#1) proposed a face-centered

structure for the phase Blj^Ti20^2' Wolfe and

Newnham (#2) reported the existence of comparable

solid solution phases in which rare earths

substitute for small amounts of the bismuth. Those

phases appear to have orthorhombic symmetry, point group ram2, but could possibly be monoclinic. Our data could not be indexed using an F-centered cell

and is shown here indexed on a C-centered cell.

The mean temperature of data collection was 25.1 °C.

References

#1 . Aurivillius, B.

- Ark. Kerai(1950) J_,499.

#2. Wolfe, R.W. and Newnham, R.E.

J. Electrochem.Soc.( 1969) 116,832.

d(A) jrel hkl 26('')

16.47 4 0 2 0 5.361 8.20 6 0 4 0 10.781

1

6

0 6 0 16.212

4.507 1L 0 4 1 19.683

4.096 12 0 8 0 21 .679

3.799 19 1 1 1 23.398

3.610 3 1 3 1 24.640

^ '^02 J . JVC 6 1 5 1 26.980

3.277 2 0 10 0 27.190

2.962 100 1 7 1 30.145

2.731 8 0 12 0 32.766

2.711 21 2 0 0 33.010

2.695 19 0 0 2

'^'^ 220 2.637 1L 1 9 1 33.974

2.574 1 2 4 0 34.828

2.560 1 0 4 2 35.026

2.430 3 2 6 0 36.969

2.417 0 6 2 37. 1 62 2.351 7 1 11 1 38.251 2.342 14 0 14 0 38.410

2.262 10 2 8 0 39.818

2.252 12 0 8 2 39.995

2.1054 1) 1 13 1 42.923

2.0831 1L 0 10 2 43.404

2.0491 2 0 16 0 44.163

1 .9253 3 2 12 0 47.167

1 .9194 .8 0 12 2 47.321

1

6

2 0 2 1J7 'S07

1 .8976 9 1 15 1 47.900

1.8616 1L 2 4 2 48.885

1 .8215 1 0 18 0 50.035

1 .8050 2 2 6 2+ 50.525

1 .7727 1 ^ 2 14 0 51 .510

1 .7681 16 0 14 2 51 .654

1 .7441 1L 1 13 2+ 52.420

1.7336 3 2 8 2 52.761

1 .7220 2 1 17 1 53.146

1 7127 3D

3

1 1 53.456

1 .7043 2 1 1 3 53.741

1 .6593 1L 3 5 1 55.321

1 .6512 1 1 5 3+ . 55.616

1 .6347 1L 2 16 0 56.228

1 .6307 1L 0 16 2 56.377

1 .6102 12 3 7 1 57.159

1 .6032 16 1 7 3 57.434

1 .5728 4 1 19 1 58.652

1 .5687 2 0 20 1 58.817

1.5123 1L 2 18 0 61 .241

1 .5090 1L 0 18 2 61 .390

1 .4902 2 0 22 0 62.250

1 .4864 3 3 n 1 62.428

1 .4813 8 2 14 2+ 62.666

1 .4454 7 1 21 1 + 64.407

1 .4181 1L 3 13 1 65.802

1 .4131 1L 1 13 3 66.067

continued

39
Bismuth Dysprosium Titanium Oxide, Bi^.gDyo.^Tij0^2 (continued)

cl(A) jrel hkl 2e('')

1 .4035 1L 1 19 2 66.575

1 .3983 1 2 16 2 66.855

1 .3658 1L 0 24 0 68.664

1.3559 1 4 0 0 69.234

1 .3486 4 3 15 1 69.664

1 .3448 4 1 15 3 69.889

1 .3357 1 1 2^ 1 70.438

1 .3192 1L 3 17 0+ 71 .452

1 .3158 1L 4 0 1 71 .667

1 .3060 1 2 22 0 72.286

1.3043 2 0 22 2 72.396

1 .2807 1L 0 8 4 73.951

1 . 2778 1L 1 17 3 74. 1 45

1 .2743 1 1 25 0+ 74.381

1 .2608 1L 0 26 0 75.315

1 .2404 1L 1 25 1 76.779

40
Bismuth Titanium Oxide, BljjT1^0^2

Synonym

Tetrabismuth trltitanlum dodecaoxide

CAS registry no. 12010-77-'*

Sample

The sample was obtained from CERAC, Inc., Milwaukee,

WI, and contained about 2!? (by volume) of B1^2T1020"

The impurity did not interfere with our data measurements.

Spectrographlc analysis (wt.^, CERAC, Inc.) 0.001 Ca, Fe, Mg

0.005 Al, Cu, Sn 0.008 Si

Color

Yellowish gray

Symmetry classifications

Crystal System Orthorhomblc

Space Group C*** Pearson Symbol oC76

Data collection and analysis parameters

Radiation

Wavelength

26 Standards

Scanned to od"^®!)

CuKa

1 .5^05981 A FP W

5.0° 26

±1

Crystallographlc constants of this sample

a = 5. '4189 (5) A

b = 32.815 (2)

c = 5.1100 (5)

a/b

c/b

0.1660

0.1619

V = 967.31 A^

Z = 1 Density (calc.)

Figures of merit

8.015 g/cm^

30

^20

61. 2(. 0078, 63)

52.7

Comments Aurlvllllus (#1) proposed the space group Fmmm. Our data is inconsistent with Fmmm and Is presented here

using C***. By a detailed study of the optical

properties of a single crystal, Cummins and Cross

(#2) concluded that the true symmetry is monoclinlc,

point group m; however, we found no problem when

indexing the powder data with the orthorhomblc cell

given here.

A phase change takes place at 676''C (#2).

The mean temperature of data collection was 23.1''C.

Referenoea

/n . Aurlvilllus, B. Ark. Keml(1950) j_,l99.

#2. Cummins, S.E. and Cross, L.E.

J. Appl. Phys.(1968> _39,2268.

0 d( ,

)

jr e 1 hkl 20( °

)

16.18 1

L

0 2 0 5.359

8.21 1 0 1 0 10.773

5.169 11 0 6 0 16.195

1.519 1L 0 1 19.627

1.101 8 0 8 0 21 .651

3.813 20 1 1 1 23.307

3.623 2 1 3 1 21.553

3.311 5 1 5 1 26.903

3.281 2 0 1 0 0 27.156

2.971 100 1 7 1 30.058

2.731 1

1

0 12 0 32.725

2.725 21 2 0 0 32.8I3

2.705 19 0 0 2 33.095

2.615 1L ) q 1 33.867

2.585 1 2 1 0 31.668

2.570 1 L 0 1 2 31.885

2.1383 1 2 6 0+ 36.832

2.1217 1 0 6 2 37.016

2.3566 6 1 1

1

1 38.158

2. 3136 13 0 11 0 38.378

2.2697 1

2

2 8 0 39.679

2.2581 12 0 8 2 39.891 2.1090 1 1 13 1 12.816

2.0501 2 U 1 D 0 11.132

1 .9307 6 2 12 0 17 . 028

1 .9193 1 7 2 0 c. 17.325

1 .9007 9 1 15 1 17.816

1 .8815 IL 1 1

1

2 18. 331

1 .8681 1 p 1^ 2 18.696

1 . 8229 2 0 18 0 19 . 993

1 .81 12 2 2 6 2 50.339

1 .7771 12 2 11 0 51 .375

1 .7716 15 0 11 2 51 .516

1 .7179 2 1 13 2 52.298

1 .7386 1 2 8 2 52 . 598

1 .7216 3 1 17 1 53.058

1 .7197 1 3 1 1 53.222

1 .7091 2 1 1 3 53.569

1 .7012 1 3 3 1 53.818

1 .6617 IL 3 5 1 55.125

1 .6561 1 1 5 3+ 55.125

1 .6501 IL 0 8 3 55.617

1 .6101 1 0 20 0 56.015

1 .6161 11 3 7 1 56.933

1 .6080 15 1 7 3 57.215

continued

Additional patterns

PDF card 12-213

41
Bisouth Titanium Oxide, BijjTijO^g (continued)

dCA) jTel hkl 26(0)

1 .57ii9 4 1 19 1 58.564

1 .5709 4 2 12 2 58.729

1 .5150 1 2 18 0 61 .119 1.5118 1L 0 18 2 61 .265

1 .H9U 2 3 1

1

1 + 62.196

1 .4819 8 1 11 3+ 62.500

1 6 1 21 1 64.307

1 .4228 1 3 13 1 65.557

1 .4168 1 1 13 3 65.871

1 .4023 1 0 20 2 66.637

1 .3671 1 2 10 3+ 68.590

1 .3619 1 4 0 0 68.887

1 .3530 5 3 15 1 + 69.408

1 .3484 4 1 15 3+ 69.679

1.3374 1L 1 23 1 70.333

1 .3218 1 4 6 0+ 71 .292

1 .3125 1L 0 6 4 71 .871

1 .3084 2 2 22 0 72. 1 36

1 .3065 2 0 22 2 72.255

1 .2929 1L 4 8 0 73.139

1 .2848 1L 3 17 1 + 73.673

1 .2788 1L 3 1 3 74.082

1 .2619 1L 0 26 0

1 .2474 1L 2 20 2 76.269

1 .2421 1L 1 25 1 76.658

1.2347 3 3 7 3+ 77.199

1 .2195 2 3 19 1 + 78.344

1 .2159 3 1 19 3 78.621

1 .21 15 2 2 0 4 78.959

1 .1877 1L 4 6 2 80.865

1 .1845 1 3 21 0 81 .129

1 .1828 1 2 6 4 81 .270

1 .1777 3 4 14 0+ 81.699

1 .1717 3 0 28 0+ 82.204

1 .1618 1 2 8 4 83.058

42
Boron Carbide, B^C

Synonym

Carbon tetraboride

jrel d(A) hkl 2e(°)

11 1 0 1 19.715

CAS registry no. 1.033 21 0 0 3 22.022

12069-32-8 3.783 19 0 1 2 23.199

2.803 1

1

1 1 0 31 .900 2.565 61 1 0 1 31.957

Sample

The compound was obtained from Aesar Division of 2.377 100 0 2 1 37.319

Johnson Matthey, Inc., Seabrook, NH. 2.300 1 1 1 3 39.133

1 .8906 IL 0 2 1 18.087

1 .8127 1 2 1 1 50.293

Color 1 .7120 11 2 0 5 53.180

Olive black

1 .6261 2 1 0 7 56.551

1 .5671 IL 2 1 4 58.872

Symmetry classifications 1 .5001 9 3 0 3 61 .782 Crystal System Rhombohedral 1 .1605 13 1 2 5 63.663

Space Group Rim (166) 1 .1123 10 0 1 8 61.563 Pearson Symbol hR15

1 .3995 12 2 2 0 66.790

1 .3369 8 1 3 1 70.363 Data collection and analysis parameters 1 .3228 7 2 2 3 71 .231 Radiation CuKu^ Wavelength 1.5105981 A

1 .3128 8 3 1 2 71 .851

1 .2820 2 2 0 8 73.863

2e Standard Si Scanned to 5.0° 26

od'"^!) ±3

1 .2605 3 3 0 6 75.338

1 .2571 6 2 1 7 75.578

1 .21 12 IL 1 1 9 78.987

1 .2065 1 1 0 1 79.351 Crystallographic constants of this sample 1 .1887 1 0 1 2 80.782

(Hexagonal axes)

a = 5.6003 (5) A

c = 12.086 (2)

c/a = 2.1581

V = 328.27 A^

Z = 9 Density (calc.) = 2.515 g/cm^

Figures of merit

= 57. 6(. 0128, 31)

= 81.6

Comments

The structure was qualitatively determined by Clark

and Hoard (#1 ). The mean temperature of data collection was 23.5°C.

Additional patterns

PDF card 6-0555

Reference

#1. Clark, H.K. and Hoard, J.L.

J. Am. Chera. Soc.(19l3) 65,2115.

43
Boron Slliclde, Bj|Si

Synonym

Silicon tetraboride

CAS registry no. d(A) jrel hkl 2e( °)

12007-81-7 5.039 4 1 0 1 17.585

4.158 30 0 1 2 21 .353 Sample 3. 1 67 22 1 1 0 28.150

The sample was obtained from CERAC, Inc. Milwaukee, 2.754 64 1 0 4 32.488

WI . It contains a small amount of other B-Si phases. 2.681 100 0 2 1 33 .391

Spectorgraphi c analysis (wt.?, CERAC, Inc., 2.520 6 2 0 2 35.596

0.1-1.0 Fe 2.31 16 6 0 1 5 38.930

0.1 Cr 2.1242 3 0 0 6 42.524

0.01 Co, Mo 2.0792 3 0 2 4 43.491 0.005 Mg, Ni, Sn 2.0469 14 2 1 1 44.212

0.001 Al, Ca, Cu, Mn, Ti

1 .9724 1 1 2 2 45.976

Color 1 .7643 12 1 1 6 51 .774 Black 1 .7384 3 2 1 4 52.606

1 .7282 4 1 0 71 52.940

1 .6798 8 3 0

3D 54.589

Symmetry classifications

Crystal System Rhombohedral 1 .6087 26 1 2 5 57.218

Space Group R3m (166) 1 .5843 12 2 2 0 58.185 Pearson Symbol hR15 1 .5302 4 0 1 8 60.452

1 .5178 9 0 2 7 60.995

1.5111 15 1 3 1 61 .295 Data collection and analysis paraimeters

Radiation CuKa-] 1 .4844 1

1

2 2 3 62.522

Wavelength 1.5405981 A 1 .4807 12 3 1 2 62.695

2 9 Standard Si 1 .3858 9 3 0 5 67.539

Scanned to 5.0° 26 1 .3735 3 1 3 4 68.228

o(l'^^l) ±1 1 . 341

2

1 0 4 2 70. 1 05

1 .3072 3 3 1 5 72.21

1

Crystallographic constants of this sample 1 .2929 1 1 1 9 73.138

(Hexagonal axes) 1 .2695 1 2 2 6 74.710

a = 6.3367 (4) A 1 .2351 1 2 3 2 77.169

c = 12.7447 (16) 1 .2080 1 0 4 5 79.233

c/a = 2.01 1

3

1 .1978 1 4 1 0 80.046

V = 443,19 a3

1 .1706 1 3 2 4 82.298

1 .1679 1 1 3 7 82.537

Z = 9 Density (calc.) = 2.405 g/cm^

Figures of merit

F3Q = 90. 4(. 0079, 42)

M,r> = 124.8

Comments

Isostructural with Cj^Si (#1).

Bi)C has a wide range of composition (#2).

The mean temperature of data collection was 23.0°C.

Additional patterns

PDF card 13-210

Matkovich (#1

)

Ref erences

#1. Matkovich, V.I. Acta Crystallogr.(1960) j_3,679.

#2. Rizzo, H.F. and Bidwell, L.R.

J. Am. Ceram. Soc.(1960) 43,550.

44
Boron Sllloide, BgSl

Synonym

SUloon hexaborlde

CAS registry no. 12008-29-6

Sample

The sample was obtained from CERAC, Inc., Milwaukee,

WI. It contained a small amount of sllloon. Owing

to the poor dlffraotlon oharacterlstlos of the sample, the Intensities were run on a flat pressed

holder and thus may show orientation.

Color

Black

Symmetry classifications

Crystal System Orthorhomblc

Space Group Pnnm (58) Pearson Symbol oP280

Data collection and analysis parameters

Radiation

Wavelength

26 Standards

Scanned to o(I^el)

Crystallographlc constants of this sample

a - 14.1*70 (2) A

b = 18.350 (3)

c = 9.9ii6 (2)

a/b = 0.7886

c/b = 0.5120

V = 2640.91 a3

Z = 40 Density (calc.) = 2.338 g/cm^

Figures of merit

FoQ - 41 .0(.0099, 74)

- 22.4

Comments

The structure was done by Adamsky (#1). A cubic form was reported by Zhuravlev (#2).

The mean temperature of data collection was 23.6''C.

Additional patterns

PDF card 11-292

PDF card 14-92

References

#1 . Adamsky, R.F. Acta Crystallogr.(1958) ri_,744.

#2. Zhuravlev, N.N. Kristallografiya(1956) _1_,66.

CuKa,

1.5405981 A W FP 5.0° 26

±6

rrel hkl CO V ; M 111 — -

1

1 1 0 7 7 liR

1

1 2 0 1 1 • H £ C 7.51 6 1 1 1 1 1 .782 5.683 6 2 2 0 15.579

71 1 1 1 flflq 1 p . 007

R ?1 4 aU n 3 1 16 QQ1 7c 0 2 17 ft 1 ^ 4.676 38 2 3 0+ 18.965

4.589 2 0 4 0 19.325

4 ^74 78 4 0+ 20 . 285

li 957 fl4 0c. 3 1 + .777

M . 1 00 7c:

(

y

1 2 2 4.098 65 2 0 2 21 .667 4.006 33 1 4 1 + 22.175

i 2 1 C(i . DcD

"31

d. Ij 0 C>'P Q "3 "3 cc J

J

C. 2 2 c.Zi • 10 1 3.552 13 4 1 0 3.443 32 0 5 1 25.854

Q line: 0^ c. 3 2+ 0 A 1 c; 1

2 0 ^0 • M U 1 DO ij 1 1 pA Ac; p 3.275 43 2 5 0 27.204

3.240 23 3 2 2 27.503

J . 1 00 2 1 97c. Q AQ \ . 70 7

J . U JO 24 0 6 0+ ?Q^7 .

11 7RI I? ? 07? ij 3 1 + 30 . 048 2.923 40 4 0 2+ 30.555

2.889 47 4 1 2 30.926

QP7^ 0c. 2 3+

2 6 0 31 7^ft

QJ 5 1 J

511 . onR 7U:; 2.777 61 5 0 1 32.207

2.763 71 3 4 2 32.381

^101 h

*4 4 1 + 00 7 A7

1

1 nnuu 1 191

'5 Acq ii 1 c 2 1 2.640 64 4 3 2+ 33.933

2.619 45 3 2 3 34.21

1

2 .bOb U 6 2

ll ** 5 0

"3 ll An 1 ^ . DOi ^0 1 6 2

"all QA

1

2.534 27 0 7 1 35.391 2.495 27 3 3 3+ 35.970

0 MAC £ .too It 4 2+

li . MMO 1

1

4 0 3A AA^

(1 1 3"37 nA Q

1 1

1 1 c. 7 1 + 37 c;c; ii 2.368 33 1 2 4 37.962

2.362 25 4 2 3 38.074

2.351 28 2 0 4 38.244

2.336 6 4 6 0 38.514

2.295 12 0 8 0 39.225

2.288 1

1

4 5 2 39.355

2.274 25 4 6 1 + 39.599

continued

45
Boron suicide, BgSi (continued)

d(A) jrel hkl 2e('»)

2.215 5 5 5 1 10.696

2.189 18 6 3 1 11 .216 2.1809 11 5 0 3 11 .366

2.1'J72 11 2 6 3+ 12.016

2.0917 8 2 1 1 13.217

2.0667 1

2

5 5 2 13.767

2.0485 20 1 0 1 11 .1 77 2.0362 20 1 1 1+ 11.158

2.0168 20 7 2 0 11.908

2.0113 7 7 1 1 15.038

1 .9903 9 3 1 1 15.538

1 .9788 13 1 9 1 + 15.818

1 .9253 11 2 9 1 17.1 69

1 ,9218 22 7 3 1 17.259

1 .9066 11 5 7 1 + 17.659

1 .8579 21 6 3 3 18.989

1 .8255 17 2 9 2* 19.919

1 .7752 18 5 6 3+ 51 .131

1 .7709 15 8 1 1 51 .569

1 .7572 7 3 9 2+ 51 .999

1 .7'»75 8 6 7 1 + 52.309

1 .7355 8 1 1 5+ 52.699

1 .7227 18 7 2 3+ 53.120

1 .6892 25 2 9 3* 51.259

1 .686'» 19 7 3 3+ 51.358

1 .6593 27 8 1 1 55.322

1 .6382 56 7 1 3+ 56.091

1.6332 50 5 1 5 56.283

1 .6226 28 8 5 0+ 56.685

46
Cadalua Silicate, CdSlO.

Synonym

Cadmium metaslllcate

jpel d(A) hkl 28(0)

CAS registry no. 7.520 3 2 0 0 1 1 .759 6.935 7 0 0 1 12.754

5.323 3 -2 0 1 16.641 4.898 39 2 0 1 18.097

Sample 3.759 8 4 0 0 23.651 The sample was made by heating a 1:1 molar mixture of

cadmium oxalate and SIO2 up to gocc for 3 days 3.464 18 0 0 2 25.699

followed by heating up to IITS^C for about 6 hours. 3.426 17 -4 0 1 25.986

3.252 23 -2 0 2 27.408

3.170 15 -1 1 1 28.123

Color 3.119 2 1 1 1 28.600

Colorless

3.051 26 2 0 2 29.251 2.940 100 3 1 0 30.381 Symmetry classifications 2.756 13 -3 1 1 32.462

Crystal System Monocllnlc 2.6596 17 3 1 1 + 33.671 Space Group P2^/a (14) 2.6123 1L 4 1 0 34.300 Pearson Symbol mP30

Structure Type Similar to pseudo-wollastonlte CaSlO^ 2.5063 26 0 1 2+ 35.799

2.4951 24 -1 1 2 35.964

2.4478 35 4 0 2+ 36.684 Data collection and analysis parameters 2.4220 3 -2 1 2+ 37.090

Radiation CuKa. 2.3173 10 5 1 0 38.830

Wavelength 1.5465961 A 26 Standards FP Ag 2.3093 10 0 0 3 38.970

Scanned to S.O" 26 2.2981 4 -3 1 2 39.168

2.2620 21 -2 0 3 39.820

2.2407 3 -5 1 1 40.215

2.1899 3 3 1 2 41 .189 Crystallographlo constants of this sample

a - 15.095 (3) A 2.1551 32 5

1

1 1

1 41.885

b - 3.630 (5) 2.1163 2 -6 0 2 42.690

c - 6.953 (1) 1 .9857 3 -5 1 2 45.650

A Qll 7QQ Mll^o 2 0 2 46 . 41

0

1 .9150 9 1 1 3 47.437

a/b - 4.1584

c/b » 1.9154 1 .8986 3 4

J 47.873

V - 379.65 a3

1 .8788 2 8 0 0 48.408

1.8699 4 5 1 2 48.653

7 m ft £t TM Xj 1 A11Q7 7 1 0 49 . 220 Density (calc.) = 4.947 g/cm^ 1 .8191 16 -7 1 1 50.106

1 .8147 17 0 c. U 50.234

Figures of merit 1 .7772 10 8 0 1 51 .370 F,o = 84. 9(. 0065, 54) 1 .7562 1 0 2 1 52.033

"20 57.9 1 7 Q 1 ll 1 . f 31

t

1 1 0 4

1 .7014 7 2 2 1 53.840

Comments 1 .6910 16 -5 1 3 54.197

The cell was obtained from the Vlsser program and Is 1 .6818 14 4 1 3 54.520

similar to one reported by Glasser and Glasser (#1

)

1 .6322 2 6 0 3 56.320

with bx2. 1 .6261 1L -4 0 4 56.552

The mean temperature of data collection was 23.9*'C. 1 .6072 3 0 2 2 57.276

1 .6042 2 -4 2 1 57.395

Additional patterns 1 .5846 15 7 1 2 58.170

PDF card 16-299 1 .5604 3 2 2 2 59.162

1 .5252 7 -3 1 4+ 60.671

Reference

#1. Glasser, L.S.D. and Glasser, F.P.

Inorg. Chem.(1964) 2.1228.

47
Cadmium Titanium Phosphate, CdTii|(POi|)g

Sample

The sample was prepared from CdCOo, (NHi|) 2HP0i| , and

Ti02 in stoichiometric ratios of T:6:'4. The mixture

was ground and heated slowly to 500°C, then reground

and heated at 1250°C for 15 hours.

Color

Colorless

Symmetry classifications

Crystal System Rhombohedral

Space Group R** Pearson Symbol hR35

Data collection and analysis parameters

Radiation

Wavelength

2 8 Standards

Scanned to

CuKa^ 1.5M05981 A Ag FP 5.0° 26

±3

Crystallographic constants of this sample

(Hexagonal axes)

a = 8.4511 (3) A

"

^ c = 21 .5457 (13)

c/a = 2.5495

V = 1332.65 a3

Z = 3 Density (calc.) = 3.266 g/cm-*

Figures of merit

FoQ = 149. 9(. 0059, 34)

= 108.2

Comments Apparently rhombohedral, from analogy with the powder pattern of SrZrj^(POi()g.

The structure appears to be very similar to that of NaZr2(P0n)3.

The mean temperature of data collection was 25.5°C.

d(A) j-rel hkl 26(°)

7.197 16 0 0 3 12.289 6.933 29 1 0 1 1 2.758

4.339 8 1 0 4 20.453

4.226 53 1 1 0 21 .003 3.713 16 0 1 5 23.944

3.641 100 1 1 3 24.426

3.608 8 0 2 1 24.658

3.465 13 2 0 2 25.693

3.027 10 0 2 4 29.490

2.838 4 1 0 7 31 .500

2.7895 6 2 0 5 32.060

2.7448 25 2 1 1 32.597

2.7360 67 1 1 6 32.704

2.6793 8 1 2 2 33.417

2.5279 3 0 1 8 35.483

2.4600

2.4397

2.3565

2. 3280

2.3099

2.1689

2.1119

2.0828

2.0669

2.0573

2.0266

2.021

4

2.0176

.9299 .8994

.8919

.8362 .8212

.8040

.7952

.7323

.7271

.7081 .7004 .6949

.6838

.6738 .6590

.6208

.6165

.6030

.5970 .5839

.5727 .5643

.5596

.5132

.5096

.5057

.4772

. 4741 .4592

.4461 .4249

.4221

.4185

.4094

.3951

• 3859

.3823

.3602

.3449 .3370

.3286

.3170

1 20

1

18

2

4 18

14

12IL

3

6

1

12

9

6

3 13

2

13

45

4

3

3

2

2

2

6

6IL

12

2

4IL

1

1

1 4 0 0

42

32

1

0

32

3

1

34

2

4

2

400

0

1

3

43

2

2

2

3

45

3

1

10

4

4

continued

0 8

2 0

1 9 0 10

1 7

2

30

13

2

2

1

12

2

13

1

1

0

32

00 0 12

1 1 1

1 5

2 5

4 2

0 4 0 11 0 9

1 10

3 7

4 5

2 1 3 2

1 8

0 13

1 3

4 8

2 13

1 14

3 10

2 7

1 6 0 12

3 8

1 13

0 14

1 11 0 10

0 5

3 3

1 15

2 14

4 11

1 9

2 5

36.496

36.810

38.1 60 38.645

38.959

41 .605 42.784

43.411 43.762

43.977

44.680

44.801 44.890

47.049

47.850

48.052

49.607

50.044

50.553

50.818

52.803

52,975

53.610

53.873

54.063

54.448

54.800

55.332

56.753

56.917

57.442

57.675

58.200

58.656

59.000

59.197

61 .203

61 .362

61 .540 62.859

63.009

63.726

64.373

65.450

65.593

65.781 66.261

67.031

67.531 67.735

68.986

69.886

70.362

70.870

71 .588

48
Cadmium Titanium Phosphate, CdTii|(PO||)g (continued)

u I. A; rrel 1 riK 1 oaf 0 \

1 o 1 on ii 4 D

1 1

1 I '71 nn P/ 1 . yuo

1 .3051 1 1 5 2 72.349

1 .2837 2 1 3 13 73.748

1 ?770 2 5 1 4 1 1 . ^ u _)

1 .2616 1 2 7 75.263

1 .2573 2 1 5 5 75.563

1 .2302 1

1| 2 8 77.536

1 .2261) 3 3 1 14 77.823

1 .2201 3 6 0 0 78.299

1 .2088 2 5 1 7 79.172

49
Calcium Aluminum Silicate, CapAlpSiO.

Mineral name

Gehlenite, syn

J r el Melilite Group d( A) hkl 26( ")

5.433 4 1 1 0 16.302

Sample 5.069 3 0 0 1 17.483

The sample was prepared by blending CaCO^, AI2O2. and 4.231 2 1 0 1 20,979

Si02 in the appropriate molar ratio. After an 3.842 1 2 0 0 23. 1 32 initial calcine at a low temperature to remove CO2, 3.707 15 1 1 1 23.987

the sample was heated for an extended period in the

1200-1 i|00°C range with periodic grinding. 3.4365 2 2 1 0 25.906

3.0629 21 2 0 1 29.1 32 2.8446 100 2 1 1 31 .423 Color 2.7175 5 2 2 0 32.933

Colorless 2.5339 ii H 0 0 2 35.396

2.4306 17 3 1 0 36.954

Symmetry classifications 2.4070 1 1 1 0 2 37.329

Crystal System Tetragonal 2. 3944 12 2 2 1 37.533

Space Group P42^m (113) 2.2968 7 1 1 2 39.191 Pearson Symbol tP2tt 2.2869 1

1

3 0 1 39.368

Structure Type Ca2MgSi20Y, akermanite

2.1917 2 3 1 1 41 .153

2.1 155 1 2 0 2 42.708 Data collection and analysis parameters 2.0398 9 2 1 2 44 .374 Radiation CuKa^ 1 .9551 2 3 2 1 46.156

Wavelength l.bHO'jQSl A 1 .9213 8 4 0 0 47.271

2 9 Standards W FP Scanned to 5.0" 26 1 .8641 4 4 1 0 48.81

6

od^**-^) ±3 1 .8535 2 2 2 2 49.1 1 4

1 .81 15 8 3 3 0 50.329

1 .7964 1L 4 0 1 50.783

Crystallographio oonatants of this sample 1 .7542 25 3 1 2 52.095

a = 7.6858 (2) A

c = 5.0683 (2) 1 .7495 17 4 1 1 52.247

1.71 86 6 4 2 0 53.258

c/a 0.6594 1 .7059 3 3 3 1 53.686

1 .6891 1L 0 0 3 54 .264

V = 299.39 A^ . 1 .6498 1L 1 0 3 55.666

Z = 2 Density (calc.) = 3.042 g/cm-^ 1 .631

4

2 3 2 2 56.352

1 .6271 2 4 2 1 56.51

3

1 .6129 2 1 1 3 57.054

Figures of merit 1 .5463 1L 2 0 3 59.758

F3Q = 248. 2( .0038, 32) 1 .5309 1L 4 0 2 60.418

M20 = 215.2

1 . 51 62 9 2 1 3 61 .067

1 .5074 1L 5 1 0 51 .462 Comments 1 .5013 1L 4 1 2 61 .739 The structure was determined by Raaz (#1) and by 1 .4735 2 3 3 2 63.035

Louisnathan (#2). 1 .4710 2 4 3 1 63.155

The mean temperature of data collection was 24.3°C.

1 .4448 2 5 1 1 64.439

1 .4349 3 2 2 3 64.936

Additional patterns 1 .4276 1L 5 2 0 65.308

,PDF card 20-199 1 .4224 2 4 2 2 65.575

PDF card 25-123 1.4101 1 3 0 3 66.224

Negro and Regourd (#3)

1 .3874 2 3 l J 67.450

1 .3738 9 5 2 1 68.209

References r 1 .3586 3 4 u 0 59.079

#1 . Raaz, F. 1 . 3239 1 3 2 3 71 . 1 63 Sitzungsber. Akad. Wiss. Wien, Math. -Naturwiss. 1 .3179 IL 5 3 0 71 .532

Kl, , Abt. 1 (1930) 1 39.645.

#2. Louisnathan, S.J. 1 .3143 2 4 3 2 71 .757 Can. Mineral. ( 1971 ) 20,822. 1 .3123 1 4 4 1 71 .889

#3. Negro, M.A. and Regourd, M. 1 .2810 3 6 0 0 73.931 Silic. Ind.(1968) 33.,137. 1 .2670 2 0 0 4 74.887

1 .2636 2 6 1 0 75.124

continued

50
Calcium Aluminum Silicate, Ca2Al2SiOY (continued)

(1(A) jPel hkl 2e(°)

1 .2517 5 4 1 3 75.962

1 .2435 1 5 2 2 76.555

1 T

1 Lj i 3 3 77 1

1 .2260 1 6 1 1 77.850

1 .20459 IL 4 2 3 79.505

1 .20023 1L 5 4 0 79.851

1 .19748 IL 4 4 2 80.072

1 1 RQ 1 (\ 1

1

1 u 1 4 fin 7 u7

1 .18178 1 6 2 1 81 .357

1 .16801 2 5 4 1 82.523

1 .14857 IL 2 2 4 84.236

1 .14581 2 6 3 0 84.486

1 . 1 4325 1 6 0 2 84.719

1 .13581 1 3 0 4 85.405

1 .13063 IL 6 1 2 85.891

1 .12472 3 5 1 3 86.452

1 .09596 IL 6 2 2 89.313

1 .09032 2 5 2 3 89.900

51
Calcium Fluoride, CaF,

Mineral name

Fluor Ite, ayn Fluor Ite Group

Fluor ite Subgroup

CAS registry no. 77§9-75-5

Sample

The sample was obtained from the U.S. Survey.

Color

Geological

Colorless

Symmetry classifications

Crystal System Cubic

Space Group Fm3m (225) Pearson Symbol cF12

Structure Type CaFp

Data collection and analysis parameters

Radiation CuKa^ Wavelength 1,5405981 A 26 Standard W Scanned to 5.0° 26

oCl"^^!) ±2

d(A) jr el hkl 2e('')

3.1 55 92 1 1 1 28.267

2.731

4

1L 2 0 0 32.761

1 .931

6

100 2 2 0 47.005

1 .6471 33 3 1 55.765

1.5771 1 2 c 58.476

1 .3656 10 4 0 0 68.674

1 .2533 9 3 1 75.850

1 .221

6

1 4 2 0 78.184

1.11523 17 4 2 2 87.372

1 .05140 7 3 3 3 94.217

0.96576 4 4 4 0 105.804

0.92340 6 5 3 1 113.064

0.91046 1 6 0 0 115.570

0.86375 8 6 2 0 126.202

0.83314 3 5 3 3 135.208

0.82358 2 6 2 2 138.555

Crystallographic constants of this sample

a = 5.46305 (8) A

V = 163.04 a3

Z = 4 Density (calc.) = 3.181 g/cm^

Figures of merit

F^5 = 213. 5(. 0047, 16)

Mi6 = 796.2

Comments

The structure was determined by Bragg (#1).

These data were recollected to add weak peaks

missing in the earlier pattern.

The mean temperature of data collection was 24.5°C.

Additional patterns

PDF card 4-864, Swanson, H.E. and Tatge.E (1953).

Natl, Bur, Stand. Circ, 539,1,69.

Hanawalt et al, (#2)

References

#1 . Bragg, W.L. Proc. R. Soc, London, Ser, A(1914) 89,468.

#2. Hanawalt, J.D. et al. Ind. Eng. Chem. , Anal, Ed, (1938) 20,457.

52
Calcium Germanium Phosphate, CaGej^CPOj^ )g

Synonym

V^dX^XUlIl t^Cl tIfCLIllUlIl *w>I U 1 IVJ^^I IWO^l lO. uc; -j-rel d(A) hkl 26( °)

Sample 7.244 4 0 0 3 12.208

The sample was made by heating a 1:H:6 molar mixture 6.606 6 1 0 1 13.392

of CaCO^, GeOg, and (NKi,)H2P0n up to 500°C. It was 5.846 30 0 1 2 15.143

then reground and heated at 1000°C overnight. 4.276 60 1 0 4 20.758

4.006 64 1 1 0 22.170

Color 3.684 1 0 1 5 24.137

Colorless 3.619 4 0 0 6 24,580

3.506 94 1 1 3 25.385

3.427 11 0 2 1 25.977

Symmetry classifications 2.922 61 0 2 4 30.567

Crystal System Rhombohedral

Space Group R** 2.832 3 1 n 7 31 .561 Pearson Symbol hR35 2.685 100 1 1 6 33.340

Structure Type NaZr2(POi,)2 2.604 16 2 1 1 34.408

2.550 1 1 2 2 35 . 1 59 2.528 4 0 1 8 35.482 Data collection and analysis parameters

Radiation CuKa^ 2.413 IL 0 nu Q 37.229

Wavelength ^ .5'i0598^ A 2.3609 15 2 1 4 38.085

2 9 Standard Si 2.3124 30 0 2 7+ 38.916

Scanned to 5 0° 2 6 2.2443 1 1 2 5 40 . 1 46

oCl-^^l) ±3 2.2030 1

1

3 0 3 40.932

2.1369 5 2 0 8 42.259

Crystallographic constants of this sample 2.0666 7 1 1 9 43.769

(Hexagonal axes) 2.0026 16 2 1 7+ 45.245

a = 8.01 25 (5) A 1 .9482 1 3 3 0 6 46.581

c = 21 .710 (2) 1 .9302 2 2 2 3 47.041

c/a = 2.7095 1 .8944 4 3 l 2 47.984

1 .8856 16 1 2 8 48.224

V = 1207.05 A-^ 1 .8405 12 0 2 10 49.482

z = 1 .81 43 1 ^ 1 3 4 50.248

Density (calc.) = 3.715 g/cm-' 1 .8092 9 0 0 12 50.398

1 .7524 27 2 2 5 52.154

Figures of merit 1 .7297 IL 4 0 1 52.890

F30 = 99. 3(. 0082, 37) 1 .7132 5 0 4 2 53.440

M„« = 77 ^ "20 ' ' • ^ 1 . 6722 21 2 1 10 54 .858

1 .6346 4 1 3 7 56.230

Comments 1 .5880 1 3 2 1 58.033

The structure of NaZr2(POn)2 has been determined by 1 .5701 12 3 1 8 58.760

Hagman and Kierkegaard (#1) and confirmed by Hong 1 .541

1

2 2 2 9 59.978

(#2). 1 .5279 10 3 2 4 60.553

The mean temperature of data collection was 2^A°C. 1 .51 42 20 4 1 0+ 61 .155

1 .4947 2 2

QJ

CD 62.041 References 1 .4821 2 4 1 3 62.627

#1 , Hagman, L-0. and Kierkegaard, P. 1 .4618 4 0 4 8 63.599

1 , 4403 1

6

1 3 10 64 .662

#2. Hong, H. Y-P. 1 .4250 3 3 0 12 65.446

Mater. Res. Bull. (1976) jj_,173.

1 .4160 1

1

2 0 1 4+ 65.912

1 .3968 14 4 1 6 66.935

1 .3849 1 0 5 1 67.588

1 .3778 1 3 1

1

67.982

1 .3728 1 2 3 8 68 .268

1 .3612 4 1 1 15 68.929

1 .3552 6 4 0 10 69.276

1 .3446 3 0 5 4 69.905

1 .3355 10 3 3 0 70.451

53
Calcium Titanium Phosphate, CaTij,(POi|)g

Synonym

Calcium titanium orthophosphate

Sample

The sample was prepared by heating Ca2(POi|)2.

(NHi,)2HP0i,, and Ti02 (anatase) up to 500°C. It was

then reground and heated to 1200°C for 3 days.

Color

Colorless

Symmetry classifications

Crystal System Rhombohedral

Space Group R** Pearson Symbol hR35

Data collection and analysis parameters

Radiation

Wavelength

2 6 Standard

Scanned to

CuKa-i

Si4.0° 29

±1

Crystallographic constants of this sample

(Hexagonal axes)

a = 8.3613 (5) A

c = 21.997 (2)

c/a = 2.6308

V = 1331 .81 a3

Z = 3 Density (calc.)

Figures of merit

2.998 g/cm^

^20

97. 0(. 0081, 38) 69.4

Comments

Rhombohedral, R** by analogy with other similar

titanium phosphates. The structure is similar to

NaZr2(POi,)2.

The temperature of data collection was approximately

25.0°C.

d(A) jrel hkl 2e('')

7.332 4 0 0 3 12.061 6.884 6 1 0 1 12.850

6.051 15 0 1 2 1 4 . 627 4.382 22 1 0 4 20.250

4.183 28 1 1 0 21 .221

3.762 4 0 1 5 23.630

3.634 100 1 1 3 24.479

3.575 2 0 2 1 24.883

3.441 4 2 0 2 25.873

3.025 28 0 2 4 29.510

d(A) j-rel hkl 2e( °)

2.881 1 1 0 7 31 .01

4

2. 796 3 2 0 5 31 .989 2.757 53 1 1 6 32.446

2.717 16 2 1 1 32.941 2.657 2 1 2 2 33.706

2.451 4 2 1 4 36.638

2.414 13 3 0 0 37.210

2.3239 2 1 2 5 38.716

2.2929 6 3 0 3 39.260

2.1896 2 2 0 8 41 .194

2.1 102 6 1 1 9 42.820

2.0638 5 2 1 7 43.831 2.0160 5 3 0 6 44.927

2.0105 5 2 2 3 45.057

1 .9749 1 3 1 2 45.915

1 .9395 12 1 2 8 46.803

1 .8865 3 1 3 4 48.199

1 .8801 3 0 2 10 48.373

1 .8327 3 0 0 12 49.708

1 .8270 3 3 1 5 49.874

1 .81 55 16 2 2 6 50.210

1 .8036 7 4 0 1 50.565

1 .7862 2 0 4 2 51 .095

1 .7143 8 2 1 10 53.403

1 .6922 5 1 3 7 54.157

1 .6555 1 3 2 1 55.458

1 .6215 7 3 1 8 56.724

1 .5899 6 3 2 4 57.957

1 .5799 10 4 1 0 58.362

1 .5545 2 2 3 5 59.409

1 .5447 2 4 1 3 59.825

1 . 5355 2 0 1 14 60.221 1.5330 2 0 2 13 60.328

1 .51 18 3 0 4 8 61 .263

1 .4828 7 1 3 10 62.597

1 .4683 2 3 2 7 63.286

1 .4597 5 3 0 12 63.703

1 .4506 4 4 1 6 64.147

1 .4414 3 2 0 14 64.607

1 . 421

5

1 2 3 8 65.627

1 .41 69 2 3 1 1

1

65.866

1 .3980 i\ n 0 10 66,871

1 .3940 4 3 3 0 67.088

1 .3844 3 1 1 15 67.619

1 .3690 2 3 3 3 68.481

cD

1

1 0 1 il

1 .3578 1 4 2 2 69.124

1 .3274 2 4 1 9 70.942

1 .3030 1 3 3 6 72.478

1 .2983 2 5 1 1 72.787

1 .2776 1 2 3 11 74.156

1 .2654 5 5 1 4 74.995

54
Calcium Zinc Silicate, CapZnSlpO.

Mineral name Hardystonite, syn Melilite Group cl(A) jrel hkl 26( °;

5.533 1 L 1 1 0 16.005

Sample 5.016 15 0 0 1 17.668

The sample prepared from a 2:1:2 molar mixture of 4 . 222 7 1 0 1 21 .026 CaCOo, ZnO, and Si02 was heated and ground period- 3.911 1 L 2 0 0 22.718

ically at successively higher temperatures in the 3.716 38 1 1 1 23.928 range 1150°C to 1325°C.

3.500 4 2 1 0 25.431 Color 3.086 63 2 0 1 28 . 91

0

Colorless 2.871 1 00 2 1 1 31 . 1 30 2.767 1 3 2 2 0 32.332

2.508 8 0 0 2 35.770

Symmetry classifications

Crystal System Tetragonal 2. 475 36 3 1 0 36.274

Space Group PH2^m (113) 2.423 13 2 2 1 37.080 Pearson Symbol tP2l 2.388 7 1 0 2 37.638

- 2.3143 8 3 0 1 38.883

2.2843 5 1 1 2 39.41

Data collection and analysis parameters

Radiation CuKa^ 2.2195 8 3 1 1 40.615

Wavelength 1 .5405981 A 2.1711 1

3 2 0 41 .563 2e Standards FP Si 2.1113 1 2 0 2 42.797

Scanned to 4.0° 26 2.0389 1 4 2 1 2 44 .396

o(l ) ±2 1 .9564 2 4 0 0 45.375

1 .8985 6 4 1 0 47 .874 Crystallographic constants of this sample 1 .8585 1

2 2 2 48.973

a = 7.8250 (3) A 1 .8447 5 3 3 0 49.362

c = 5.0153 (3) 1 .8231 3 4 0 1 49.987

1 .8079 1 L 3 0 2 50.437

c/a = 0.6409

1 .7757 1 2

ii 4 1 1 51 .417

V = 307.09 A^ 1 .7620 38 3 1 2 51 .849

Z = 2 1 .7503 19 2 0 52.221 Density (calc.) = 3.393 g/cm^ 1 .731

6

9 3 3 1 52 .827

1 .6723 1

0 0 3 54 .855

Figures of merit 1 £ c --i ii 1 . 6524 6 2 1 55.572

F^Q = 1 10, 8( .0087, 31

)

1 .641

3

3 3 2 2 55.980

M,n = 151.0 20 1 .6351 1L 1 0 3 56.21

1 .6006 5 1 1 3 57.536

1 .5369 6 0 3 60 . 1 59 Comments

The structure of CapZnSipOy was determined by Warren 1 .5343 5 5 1 0 60.271 and Trautz (#1 )

1 .51 33 3

1

1 2 61 . 1 99 The temperature of data collection was approximately 1 . 5082 5 2 1 3 61 . 427 25.0°C. 1 . 4943 1

4 3 1 62 . 062

1 .4671 Q0 5 1 1 63.342

Additional patterns 1 . 4526 1L 5 2 0 64 .050 PDF card 12-453 1 . 4346 7 4 2 2 64 .952

1 .4306 7 2 2 3 65.154

1 .4073 3 3 0 3 66.373

Reference 1 .3954 7 5 2 1 67 .01

#1. Warren, B.E, and Trautz, O.R.

Z. Kristallogr . , Kristallgeom. , Kr istallphys .

,

1 .3849 7 3 1 3 67.586

Kristallchem.(1930) 75,525. 1 .3419 1

5 3 0 70 .067

1^ 4 1

1 .3274 1L 4 3 2 70.944

1 .3243 1L 3 2 3 71 .136

1 .3088 5 5 1 2 72.1 1

1 .3040 3 6 0 0 72.417

1 .2967 1L 5 3 1 72.892

1 .2863 IL 6 1 0 73.575

1 .2708 2 4 0 3 74.622

continued

55
Calcium Zinc Silicate, Ca2'^'>Si2^7 (continued)

cl( A) jP6

hkl 2e('')

1 .2621 1 L 6

A

U

1

1 75.230

1 .2571 6 5 2 2 75.575

1 .2542 6 4 1 3+ 75.783

1 .2464 2 6 1 1 76.340

1 .2387 4 3 3 3 76.904

1 .2230 1 L 1

1

1 78.074

1 .21 12 4 4 2 78.994

1 .2084 1 L 4 2 3 79.203

1 .2012 4 6 2 1 79.776

1 .1874 3 5 4 1 80.892

1 .1 832 4 5 3 2 81 .238

1 . 1 803 1 L 2 1 4 81 .484

1 . 1 664 1 L 6 3 0 82.661

1 .1572 3 6 0 2 83.463

1 .1445 3 6 1 2 84.600

1 .1422 3 2 2 4+ 84.816

1 .1305 5 5 1 3 85.902

1 .1185 3 3 1 4 87.058

1 .0986 1 5 4 2 89.037

1 .0968 1 5 2 3 89.230

56
Calcium ZlrconluB Oxide, CaZrO.

Synonym

Calcium zirconate

CAS registry no. 12013-^)7-7

Sample

The sample was from Aesar Division of Johnson

Matthey Inc., Seabrook, NH.

Color

Colorless

Symmetry classifications

Crystal System Orthorhombic

Space Group Pnma (62) Pearson Symbol oP20

Structure Type Distorted perovskite (#1

)

Data collection and analysis parameters

Radiation

Wavelength

26 Standard

Scanned to

o(l''«l)

CuKa^

1 .stosgsi

St5.0° 26

±1

Crystallographic constants of this sample

a = 5.7558 (3) A

b = 8.0101 (1J4) c = 5.5929 (6)

a/b = 0.7186

c/b = 0.6982

V = 257.86

Z - 4 Density (calc.)

Figures of merit

1.619 g/cm^

30

^20

97. 8(. 0088, 35)

88.8

Comments

d(A) jrel hkl 28('')

'<.009 36 1 0 1 + 22.155

3.587 2 1 1 1 24.799

2.876 26 2 0 0 31 .068

2.83^4 100 1 2 1 31 .540 2.797 23 0 0 2 31 .975

2.708 1L 2 1 0 33.050

2.559 1L 2 0 1 35.040

2.515 2 1 0 2 35.674

2.438 2 2 1 1 36.841 2.409 5 0 3 1 37.295

2.400 5 1 1 2 37.437

2.336 4 2 2 0 38.51

2.2927 2 0 2 2 39.265

2.2228 3 1 3 1 40.552

2.1561 2 2 2 1 41 .865

2. 1 294 1

1 2 2 42,41

2 .0051 48 2 0 2 45 . 1 84

1 .9577 2 2 3 0 46.341

1 .9459 2 2 1 2 46.640

1 .8480 1L 2 3 1 49.270

1 .8306 1 1 3 2 49.770

1 .8149 7 3 0 1 + 50.228

1 .7928 16 2 2 2 50.891

1 .7740 4 1 0 3 51 .470

1 .7702 3 3 1 1 51 .591

1 .7316 1L 1 1 3 52.826

1 .6532 17 3 2 1 55.541

1 .6446 15 2 4 0 55.858

1 .6282 16 0 4 2 56.471

1 .6214 24 1 2 3 56.731

1 .5007 1 3 3 1 61 .765

1 .4392 5 4 0 0 64.721

1 .IJ172 12 4 2 65.849

1.3986 2 0 0 4 66.840

1 .3542 2 4 2 0 69.336

1 .3451 3 3 4 1 69.875

1 .3275 1L 1 4 3 70.935

1 .2680 8 3 2 3 74.816

There is a cubic form of CaZrO^ stable at 2000»C (#2),

The mean temperature of data collection was 23.2''C.

Additional patterns

PDF card 9-364

Coughanour et al. (#3)

References

#1. Megaw, H.D. Proc. Phys.-Math. Soc. Jpn.(1946) 58,133.

#2. Foex, M. et al.

C. R. Seances Acad. Sci., Ser. C(1967)

264,1837.

#3. Coughanour, L.W. et al.

J. Res. Natl. Bur. Stand. (U.S.)(1955)

54,191.

57
Cesium Hydrogen Phosphate, CSH2PO11

Synonym

Cesium dihydrogen orthophosphate

r 1 d(A) I hkl 29(°)

CAS registry no. 4.868 16 1 1 0 18.209

18649-05-3 4.644 8 0 0 1 19.095

3.760 100 0 1 1 23.641 3.509 7 1 0 1 25.365

Sample 3.489 14 -2 0 1 25.507

C3H2P0ij was precipitated by adding ethanol to stoichiometric amounts of CS2CO2 and H^POij in water 3.194 21 0 2 0 27.91

1

solution. 3.074 43 1 1 1 29.029

2.939 6 1 2 0 30.394

2.632 12 0 2 1 + 34.038

Color 2.569 9 2 0 1 34.890

Colorless

2.510 2 3 0 0 35.747

2.436 26 2 2 0 36.866

Symmetry classifications 2.375 22 -3 1 1 37.829

Crystal System Monoclinic 2.357 15 -2 2 1 38.158

Space Group P2^/m (11) 2.337 18 3 1 0 38.490 Pearson Symbol mPl6

2.324 14 0 0 2 38.712

2.278 8 -1 1 2 39.519 Data collection and analysis parameters 2.1841 5 0 1 2 41 .304 Radiation CuKa-j 2,0479 5 1 3 0 44.189

Wavelength 1.5405981 A 2.001

1

5 2 2 1 45.279

2e Standard W Scanned to 4.0° 26 1 .9727 5 3 0 1 + 45.970

od'^^l) ±4 1 .9660 6 -4 0 1 46.134

1 .9544 3 1 1 2 46.425

1 .9462 8 -3 1 2 46.631 Crystallographic constants of this sample 1.9346 8 -1 3 1 + 46.928

a = 7.9072 (9) A

b = 6.3869 (9) 1 .8844 14 3

•) •) 48.257

c = 4.8792 (7) '. .• 1 .8786 14 -4 1 1 + 48.415

e

= 107.712 (11 )° ,- '

: 1 .8201 7 1 3 1 50.077

1 .8055 2 1) 1 0 50.509

a/b = 1 .2380 . - • ':

1 .7537 4 2 0 2 52.111 c/b = 0.7639 •

.

1 .7453 3 -4 0 2 52.380

V = 234.73 A^ 1 .7265 2 1 2 2 52.994

Z = 2 1 .6908 3 2 1 2 54.206

Density (calc.) = 3-253 g/cm^ , 1 .6788 1 3 2 1 54.525

1 .6746 2 -4 2 1 54.773

Figures of merit 1 .6364 7 -3 3 1 56.165

F3Q = 58. 5( .0095, 54) . - 1 .6227 8 4 2 0 56.680

1 .6039 4 -1 3 2 57.405

1 .5962 3 0 4 0 57.710

1 .5806 2 -5 0 1 58.333 Comments

The structure was qualitatively determined by Uesu 1 .5680 5 -2 3 2+ 58.849

and Kobayashi (#1). 1 .5495 2 0 0 3 59.619

A tetragonal form (//2) and an orthorhombic form (#3) 1 .5382 12 4 1 1 60.103

have also been reported. 1 .5348 11 -5 1 1 60.251 The temperature of data collection was approximately 1 .5107 2 0 4 1 61 .315 25.0°C.

1 .5060 3 0 1 3

+ 61 .526

1 .5019 5 -3 1 3 51 .71

1

References r 1 .4938 2 3 0 2 62.086

#1. Uesu, Y. and Kobayashi, J. 1 .4772 4 1 3 2 52.862

Phys. Status Solidi A(1976) 3Ji. 475. 1 .4743 5 -3 3 2 62.999

#2. Rez, I.S. et al. Izv. Akad. Nauk SSSR, Ser. Fiz.(1967) 1 .4705 6 2 4 0 63.178

31,1082. 1 .4666 5 5 1 0 63.367

#3. Fellner-Feldeff , H. 1 .4542 2 3 1 2 63.973

Tschermaks Mineral. Petrogr. Mitt. (1952) 3, 37. 1 .4484 6 -5 1 2 54.260

1 .4446 5 -4 3 1 64.445

continued

58
Cesium Hydrogen Phosphate, CSH2PO11 (continued)

d(A) jrel hkl 2e('')

1 .14338 2 1 0 3 61.995

1 .1205 2 i4 2 1 65.678

1 .H170 1 -5 2 1 65.860

1 .3992 1 1 1 3 66.805

1.39'<5 14 -») 1 3+ 67.063

1.3559 2 2 ^ 1 69.235

1.3531 2 3 2 2 + 69.103

59
Chromium Carbide, Cr^C2

Synonym

Trichroraium dicarbide

CAS registry no. 12012-05-0

Sample

The sample was obtained from Aesar Division of Johnson Matthey, Inc., Seabrook, NH.

Color

Dark gray

Symmetry classifications

Crystal System Orthorhombic

Space Group Pnam (62) Pearson Symbol oP20 Structure Type

Data collection and analysis parameters

Radiation

Wavelength

2 9 Standard

Scanned to

CuKa-i

1 .5405981 A

Si5.0° 26

±3

Crystallographic constants of this sample

a = 5.5273 (2) A b = 1 1 .4883 (5)

c = 2.8286 (2)

a/b = 0.481

1

c/b = 0.2462

V = 179.61 A^

Z = 4 Density (calc.) = 6.657 g/cm^

Figures of merit

F30 = 122. 2(. 0057, 43)

'20 = 138.8

Comments

The structure was determined by Hellbom and Westgren

(#1). It was refined by Rundquist and Runnsjo (#2).

The mean temperature of data collection was 24.0°C.

Additional patterns

PDF card 14-406

Hellbom and Westgren (#1)

References

#1 . Hellbom, K. and Westgren, A. Sven. Kem. Tidskr . ( 1 933) 45,141.

#2. Rundquist, S. and Runnsjo, G. Acta Chem. Scand.(1969) 1 1 91 ,23.

d(A) j-rel hkl 26(°)

4.978 1

L

1 1 0 1 7.804

3.983 1

L

1 2 0 22 . 302 3.146 2 1 3 0 28.343

2.7460 18 0 1 1 32.582

2.5478 23 1 4 0 35.196

2.4897 13 2 2 0 36.045

2.4596 9 1 1 1 36.502

2.3063 100 1 2 1 39.023

2.2751 10 0 3 1 39.580

2.2409 60 2 3 0 40.210

2.1215 21 1 5 0 42.580

2. 1 036 10 1 3 1 42 .961

1 .991

2

25 2 4 0 45.518

1 .9481 45 2 1 1 46.582

1 .9151 29 0 6 0 47.434

1 .8934 34 1 4 1 48 .01

1

1 .8691 49 . 2 2 1 48.676

1 .8190 27 3 1 0 50 . 1 07

1 .7833 26 0 5 1 51 .182

1 .7670 1 2 5 0 51 .691

1 .7567 8 2 3 1 52 .01

6

1 .6975 25 1 5 1 53.972

1 .6602 3 3 3 0 55.289

1 .6285 6 2 4 1 56.458

1 .5734 5 1 7 0+ 58.625

1 . 5302 9 3 1 1 60 . 450

1 . 4987 7 2 5 1 61 .858

1 . 4375 3 3 5 0 54 .803

1 .4192 3 0 7 1 65.742

1 .41 43 19 0 0 2 66.004

1 .3902 1 1 8 0 67 .298

1 .3720 5 4 1 0 68.31

3

1 .3273 4 3 6 0 70.951

1 .2998 1 4 3 0 72.691

1 .2812 2 3 5 1 73.916

1 . 2626 5 2 7 1 75. 192

1 .2474 13 1 8 1 76.268

1 .2367 5 1 4 2 77.054

1 .2342 6 4 1 1 77.234

1 .2296 3 2 2 2 77.581

1 . 2254 8 3 7 0 77 .896

1 .21 35 6 4 2 1 78.806

1 .2017 1

1

3 6 1 79.731

1 .1961 12 2 3 2 80.184

1 . 1810 10 4 3 1 81 .421

1 . 1 768 6 1 5 2 81 .778 1.1619 6 2 8 1 83.056

1 .1590 6 2 9 0 83.303

1 .1531 8 2 4 2 83.832

1 .1397 4 4 4 1 85.042

1 .1377 11 0 6 2 85.225

1 . 1247 8 1 10 0+ 86.451

1 . 1 1 67 9 3 1 2 87.226

1 .1005 4 5 1 0 88.851

1 .0923 4 4 5 1 89.693

continued

60
Chromium Carbide, Cr^C^ (continued)

d(A) jpel hkl 2e(<')

1 .0856 1 5 2 0 90.395

1 .0767 2 3 3 2 91 .35't

1 .0722 1 2 9 1 91 .815

1 .06085 3 2 10 0 93.123

1 .05708 3 7 0 93.556

1 .05190 3 2 6 2+ 91.158

1 .01926 3 3 9 0 91.168

1 .03173 3 5 0 96.595

1 .02616 2 1 11 0 97.295

1 .01339 2 5 2 1 98.950

61
Chromium Carbide, Cr23Cg

CAS registry no. 12105-81-6

jrel d(A) hkl 26( °)

Sample 6 . 1 48 1 1 1 1 1 4 .395 The sample was obtained from CERAC, Inc., Milwaukee, 3 .214 1 3 1 1 27.737

WI. 3 .077 1 2 2 2 28.993

2 .666 4 4 0 0 33.591

2 .445 1 3 3 1 36.724

Spectrographic analysis (wt.?, CERAC, Inc.)

0.1 Al, Fe, Si 2 .383 23 4 2 0 37.718

0.08 Mo 2 .176 24 4 2 2 41 .461 0.07 Mg 2 .0520 100 5 1 1 44.097

0.01 V 1 .8840 20 4 4 0 48.266

0.008 Ti 1 .8016 22 5 3 1 50.625

0.003 Ni 0.002 Ca, Cu 1 .7767 12 6 0 0 51 .388

1 .6857 2 6 2 0 54.382

1 .6261 2 5 3 3 56.552

Color 1 .6067 6 6 2 2 57.298

Gray 1 .4930 1L 5 5 1 62.120

1 .4788 1L 6 14 0 62.786

Symmetry classifications 1 . 3327 2 8 0 0 70.622

Crystal System Cubic 1 .2928 2 8 2 0 73.146

Space Group Fm3m (225) 1 . 2560 12 8 2 2 75.654 Pearson Symbol cFll6 .

'

, 1 .2308 6 7 5 1 77.490

1 .2227 15 6 6 2 78.096 Data collection and analysis parameters 1 .1920 2 8 4 0 80.516

Radiation CuKa^ 1 .1698 4 9 1 1 82.367

Wavelength 1.5105981 A 1 .1174 1 9 3 1 87.160

26 Standard Si 1 .0879 6 8 4 4 90.157

Scanned to 5.0° 26

oci'^^i) ±1 , 1 .0712 3 7 7 1 91 .959

1 .0452 1L 10 2 0 94.945

1 .0259 1 10 2 2 97.322

Crystallographic constants of this sample

a = 10.6599 (5) A

V = 121 1 .32 a3

Z = 4 Density (calc.) = 6.953 g/cm

Figures of merit

F28 = 69. 6(. 0106, 38)

= 114.2

Comments

The structure was determined by Westgren (#1).

The mean temperature of data collection was 24.0°C.

Additional patterns

PDF card 14-407

Reference

#1 . Westgren, A. Jernkontorets Ann. (1933) 17,501.

62
Chromium Nitride, p-OpN

CAS registry no. 2H09'<-93-7 jrel d(A) hkl 28(0)

Sample 3.052 1 1 0 1 29.238

The sample was obtained from Aesar Division of 2.1057 15 1 1 0 37.350

Johnson Matthey, Inc., Seabrook, NH. 2.2»)19 21 0 0 2 10.191 2.1201 100 1 1 1 12.61

2.0832 1 2 0 0 13.102

Color

Dark gray 1 .8888 1 2 0 1 18.137

1 .6i)05 19 1 1 2 56.012

1 .1861 IL 2 1 1 62.139

Symmetry classifications 1 .3892 15 3 0 0 67.319

Crystal System Hexagonal 1 .2696 13 1 1 3 71.701

Space Group Pjlm (162) Pearson Symbol hP9 1 .2030 IL 2 2 0 79.632 Structure Type Fe2N 1 . 1 808 10 3 0 2 81 .111

1 .1619 10 2 2 1 83.050

1 .1209 2 0 0 1 86.817

Data collection and analysis parameters 1 .0600 3 2 2 0c 93.222

Radiation CuKa,

Wavelength 1. 5^)05981 A 1 .0162 2 1 1 1 98.582

26 Standard SI 0. 9371

1 2 2 3 1 10.572

Scanned to 5.0° 26 0.91121 IL 3 1 3 111.822

od'^^l) ±1 0.90922 IL 1 1 0 115.818

0.89101 8 1 1 1 1 19.650

Crystallographic constants of this sample 0.87230 6 3 0 1 121.029

a = H.8113 (2) A 0.81258 1 1 1 2 132.190

c = (2) O.8IO32 5 1 1 5 132.889

c/a = 0.9320

V = 89.89 A^

Z = 3 Density (calc.) = 6.539 g/cmFigures of merit

F23 = 61. 0(. 0075, 50)

M20 = 139.1

Comments

The structure was determined by Ericksson (#1). An earlier report had given a close-packed hexagonal

cell having one-third the volume of the cell given

here.

The mean temperature of data collection was 23.9°C.

Additional patterns

PDF card 27-127

Reference

#1 . Ericksson, S. Jernkontorets Ann. (1931) 118,530.

63
ChroHiuB suicide. T-CrSi

Synonym

Chromium disilicide

jrel d(A) hkl 26(0)

CAS registry no. 3.838 5 1 0 0 23.155

12018-09-6 3.289 19 1 0 1 27.093

2.450 1

1 0 2 36.649

2.21 4 19 1 1 0 40.720

Sample 2.123 34 0 0 3 42.555

The sample was obtained from TRG Co., Yonkers, NY.

It contained a small amount of an unknown admixture, 2.090 100 1 1 1 43.247

possibly Cr^Si. 1.917 7 2 0 0 47.394

1 .8572 1 1 0 3 49.010

1 .8363 1L 2 0 1 49.605

Color 1 .8174 65 1 1 2 50.155

Dark gray

1.5319 11 1 1 3 60.375

1 .4710 2 1 0 4 63.157

Symmetry classifications 1 .4224 4 2 0 3 65.578

Crystal System Hexagonal 1 .4133 3 2 1 1 66.053

Space Group ^^2^2 (180) 1 .3190 2 2 1 2 71 .464 Pearson Symbol hP9

1 .2928 20 1 1 4 73.145

1 .2782 5 3 0 0 74.120 Data collection and analysis parameters 1 .2537 21 3 0 1 75.821 Radiation CuKa^ 1 .2088 1L 1 0 5 79.169

Wavelength 1 .5')0598l A 1 .1972 1L 2 1 3 80.098

26 Standard Ag

Scanned to 5.0» 26 1.1866 7 3 0 2 80.960

od-^el) ^2 1 .1068 6 2 2 0 88.204

1 .1040 8 1 1 5 88.495

1 . 0953 2 3 0 3 On o Q

o9 . 3o2 Crystallographic constants of this sample 1 .0718 1L 2 1 4 91.899

a = 4.14281 (2) A

c = 6.3691 (M) 1 .0639 1L 3 1 0 92.783

1 .0611 2 0 5 93.093

c/a = 1 .1383 1 .0490 IL 3 1 1 94.494

V = 108.15 a3

1 .0089 1L 3 1 2 99.551 0.9968 2 3 0 4 101 .201

Z = 3 Density (calc.) = 4.982 g/cm^ 0.9817 5 2 2 3 103.371 0.9586 IL 4 0 0 106.943

0.9570 1 2 1 5 107.208

Figures of merit 0.9286 12 0 6 1 1 2 . 09 2 F30 = 60. 1(. 0135, 37) 0.9023 3 3 0 5 117.227

Mpo = 103.1 0.8844 IL 3 1 4 121 .143 0.8738 IL 4 0 3 123.655 Comments 0.8715 IL 3 2 1 124.232

The structure was determined by Boren (#1). 0.85637 IL 2 1 6 128.182

The mean temperature of data collection was 21 .7''C. 0.84798 IL 3 2 2 130.570

0.84157 2 1 1 7 132.500

Additional patterns 0.83687 IL 4 1 0 133.983

PDF card 12-596 0.82966 4 4 1 1 136.388

Reference

#1. Boren, B. Ark. Kemi Mineral. Geol.(1933) HA, No. 10.

64
Chromium Tungsten Oxide, Cr2W0g

Synonym

Chromium tungstate ' jrel d( A) hkl 2 6(0)

CAS registry no

.

1

2

0 0 2 20 .008

1 3765-57-6 .069 35 1 0 1 21 .827

^ 2'^9 1 00 1 1 0 27 51^

2.615 14 1 1 0<: 34.258

Sample 2.4836 70 1 u 3 36.137

The sample was made by heating a 1:1 molar mixture

of Cr20o and WO^ at up to 975^C for 3 days with 2 . 2902 1

6

2 0 0 jy . 3U(J intermi ttent grinding

.

2.2171 2 0 0 40.656

2. 1831 7 1 1 3 41 ?1 7 Color 2.0487 r>D 2 1 0 44.172

Reddish black 2 0 iL 44 . 488

1 9956 1

1

2

1

1 45 . 41

1

Symmetry classi f i cat ions 1 .8289 4 1 1 49 . 81

8

Crystal System Tetragonal 1 . 6834 54 2 1 3 54.461 Space Group P42/mnm (136) 1 . 5538 J l 0 5 p par's on *^vmhnl t" P 1 ft 1 . 61 92 1 4 2 c A 56 81

1 . 5925 2 u 57 . 855

1 .5211 2 d 60 . 852 Data collection and analysis parameters 1 . 5044 2

3. 0 1 + 61 .600 Radiation CuKct-^ 1 4778 6 0 0

c0 62 .834 Wavelength 1 .5405981 A 1 . 4484 1 0 1 A

U 64 . 260

2 6 Standard Si Scanned to 5 . 0 ° 2 9 1 37 6 -i D 1 2 68.071 oil^^^) ±1"

1 . 3562 1 3 0 3 69.222

1 3443 1 0 1

1

1 cD 59 .922

1 .3409 8 2

1

1 c 70.125

Crystallographic constants of this sample 1 .3073 1 2 ^ 72.202

a = 4 . 57960 (19) A

c = 8.8668 (6) 1 . 2572 2

1

) 75 .570

1 .2415 1) 2 u D 76.599

c/a = 1 .9362 1 .2209 2 1 U

1 ^ 78.240

1.2123 3 3 1 78.901

V = 185.96 1 . 1 985 1 L 2 1 C0 79.987

2 = 2 Df^nsitv f oal 0 ) = 6 855 e/om^ 1 . 1 569 7

0

c. qJ 82.617

1 . 1 559 1 3 U

c:D 83.495

1 . 1 449 14 0 0 84 . 572 Figures of merit 1 . 1 086 1 0 2 + 88.032

1 . 1 020 2 2 4+ 88 .599

= 156.6

1 .0915 5 2 2 5 89.777

1 .0793 3 3 3 0 91 .070 Comments 1 .0488 2 3 3 2+ 94.520

The structure of CrgWOg was studied by Trunov and 1 .0398 6 4 1 3 95.600

Kovba (#2). 1 .0343 6 3 1 6 96.270

The mean temperature of data collection was 23.6°C.

1 .0241 3 4 2 0 97.550

Additional patterns

PDF card 1 3-I 10

References

#1. Kunnmann, W. et al

.

J. Phys. Chem. Solids(1958) 29,1359.

#2. Trunov, V.K. and Kovba, L.M. Inorg. Mater. (Engl. Transl . ) ( 1 966) 2_,151.

65
Cobalt Titanium Oxide, CoTipO,

Synonym

Cobalt titanate

Cobalt dititanate

CAS registry no. 12017-04-8

Sample

The sample was prepared using CoO^^ (x = 1.39) and

TiOj. After an initial calcine at 800°C for 20 hours, the sample was heated at 1430°C for one hour. During the 1it30°C heat treatment, the sample was removed from the furnace and ground at 15 minute

intervals.

Color

Very dark olive black

Symmetry classifications

Crystal System Orthorhombic

Space Group Bbmm (63) Pearson Symbol oC32

Structure Type pseudobrookite

Data collection and analysis parameters

Radiation

Wavelength

2 6 Standard

Scanned to o(I^el)

CuKtti

1 .5405981 A

Si5.0° 26

±2

Crystallographic constants of this sample

a = 9.7275 (8) A

b = 10.0750 (9)

0 = 3.7304 (3)

a/b = 0.9655

c/b = 0.3703

V = 365.60 a3

Z = 4 Density (calc.) = 4.255 g/cm^

Figures of merit

3°

^20

77. 7(. 0104, 37) 78.1

Comments

The structure was studied by Yamaguchi (#1).

The mean temperature of data collection was 23.1 °C.

Additional patterns

PDF card 20-1297

Reference

#1 . Yamaguchi , G. Bull. Chem. Soc. Jpn.(1953) 26,204.

d( A) rrel hkl 26( °)

5.037 7 0 c. u 17.592

31 2 0 0 18.221 3.499 76 2 2 0 25.435

3.481 100 1 0 1 25.565

3.292 1

1

1 1 1 27.054

2.866 4 1 C, 1 31 .177 2.763 82 2 3 0 32.375

2.518 3 0 4 0 35.628

2.447 27 3 0 1 36.595

2.431 1

8

4 0 0 35.953

2.418 34 1 i

1

1 37.1 45 2.377 4 3 1 1 37.812

2.237 23 2 4 0 40.289

2.202 10 3 2 1 40.954

2. 1 90 20 4 2 0 41 . 193

2.0417 1 1

ii

i 44.332

1 .9777 1 0 3 3 1 45.846

1 .9692 28 4 3 0 45.055

1 .8644 47 0 0 2 48.805

1 .861

2

24 2 5 0 48 .895

1 .7546 1 4 3 4

1

1 52.083

1 .741

6

5 2 0 2 52.501

1 .6997 2 5 1 1 53.897

1 .6789 18 0 6 0 54.622

1 . 5454 4 2 2 2 55.827

1 .6317 29 5 c.

1

1 55.338

1 .5206 5 6 0 0 56.758

1 .6006 7 6 1 0 57.535

1 .5869 5 2 6 0 58.080

1 .5558 1 3 3 5 1 59.354

1 .5519 9 4

c U 59.520

1 .5459 28 2

n 2 59 .775

1 .5343 23 5 3 1 60.271

1 .5123 11 1 6 1 61 .241

1 . 4987 3 0 4 2 61 .857

1 .4798 5 4 0 2 62.738

1 . 4602 4 6 3 0 63.677

1 .4321 8 2 4 2 55.077

1 .4233 7 5 4 1 55.530

1 .4196 1

1

4 2 2 55.722

1 .3850 1

1

3 b 1 67.583

1 . 381

4

10 4 6 0 57.784

1 .3542 13 4 3 2 59.337

1 .3301 3 1 7 1 70.775

1 .3176 4 2 5 2 71 .550

1 .3106 1 5 5 1 71 .996

1 .3020 1 7 0 1 72.546

1 .2917 6 7 1 1 73.21

6

1 .2633 4 6 5 0 75.142

1 .2607 10 7 2 1 75.326

1 .2479 10 0 6 2 76.237

1 .2335 3 1 0 3 77.286

1 .2237 3 6 0 2 78.026

1 ,2149 4 6 1 2 78.695

1 .2085 3 2 6 2 79.187

continued

66
Cobalt Titanium Oxide, CoTipOc (continued)

d(A) jrel hkl 26(0)

1 .1821 3 8 2 0 81 .334

1 .1665 2 6 6 0 82.655

1 .1610 2 3 0 3 83.135

1 . 1581 5 1 3 3 83.385

1 . 1 498 2 6 3 2 84 . 1 28

1 . 1 1 85 H 8 0 87.053

1 .1095 5 2 7 2 87.940

1 .0975 5 3 3 3 89.158

1 .0939 5 7 5 1 89.526

67
Copper Arsenic Sulfide, Cu^AsSji

Mineral name

Enarglte, syn Wurtzite Group

Related structures Subgroup

Synonym

Copper thioarsenate

CAS registry no. 12336-85-5

References

#1. Pauling, L. and Weinbaum, S.

Z. Kr istallogr .

, Kr istallgeom. , Kristallphys.

Krlstallchem. ( 193'4) 88,48.

#2. Kogu, S. and Takane, K. Proc. Imp. Acad. (Tokyo) ( 1 935) r!..'»21. #3. Gaines, R.V.

Am. Mineral. (1957) J42,766.

#4, Sclar, C.B. and Drovenik, M. Geol. Soc. Am. Bull. (1960) 71,1970.

#5. Wernick, J.H. and Benson, K.E.

J. Phys. Chem. Solids(1957) 3,157.

Sample

The specimen (NMNH #0849) from Montana was obtained

from the National Museum of Natural History,

Washington, DC.

Color

Metallic gray

Symmetry classifications

Crystal System Orthorhombic

Space Group Pearson Symbol

Pnm2i (31)

oPl6

Data collection and analysis parameters

Radiation CuKa.) Wavelength 1.5^105981 A 29 Standards Si FP Scanned to 5.0° 26 od"^®^) ±2

Crystallographic constants of this sample

a = 6.i1367 (5) A

b = 7.1039 (6)

c = 6.1529 (5)

a/b = 0.8691

c/b = 0.8310

V = 293.23

Z = 2 Density (calc.) = 4.460 g/cm^

Figures of merit

^20

42.1 (.0099, 72) 44.6

Comments

The structure was determined by Pauling and Weinbaum

(#1) and later confirmed by Kogu and Takane (#2).

The structure is closely related to wurtzite, the

hexagonal form of ZnS. Two other forms of Ca^AsSi) have been reported, a tetragonal form (luzonite) by Gaines (#3), and a cubic form by Sclar and Drovenik (#4).

The temperature of data collection was approximately

25.0°C.

Additional patterns

PDF card 10-437

Wernick and Benson (#5)

d( A) j-rel hkl 2e('>)

6.434 2L 1 0 0 13.752

4.859 3 1 1 0 18.242

4.734 2 0 1 1 18.729

3.219 1 00 2 0 0 27.689

3.208 100 1 2 0 27.785

3.076 41 0 0 2 29.006

2.952 4 2 1 0 30.247

2.846 83 1

1

1 31 . 41 2 2.660 2 2 1 1 33.662

2, 430 2L 2 2 0 36.968

2,258 2L 2 2 1 39.890

2.222 26 1 p p 40.577

2.0604 2 3

1

1 nu 43.908

1 . 9541 2 3 1 1 + 46 . 432

1 .8567 72 3 2 0 49 . 022

1 .851

4

62 0 n 49.173

1 .7295 25 2 AU 5 52.898

1 . 7285 48 1 C. 3 52.928

1 . 7084 2L 1 4 1 53 . 602

1 . 61 87 2 J 3 0

1 .6096 6 4 0 0 57.185

1 .6045 1

1

2 4 0 57.383

1 .5894 33 3 2 2 57.978

1 .5856 33 0 4 2 58.129

1 .5666 2 2 2 3+ 58.905

1 .5569 7 4 0 1 59.310

1 .5528 1

1

2 4 1 59.479

1 .5386 2L 0 0 4 60.088

1 .4258 6 4 0 2 65.404

1 .4230 6 2 4 2 65.545

1 .3478 2L 4 3 0 69.712

1.2661 1

1

4 0 3 74.950

1 .2636 12 2 4 3 75.125

1 .2190 2L 3 5 0 78.383

1 .2158 6 5 2 0 78.632

1 .2139 6 0 1 5 78.775

1 .1926 8 5 2 1 + 80.467

1 .1888 7 1 6 1 80.775

1 .1846 21 3 2 4 81.121

1 .1 489 7 1 2 5 84.210

1 .1296 2 4 4 2 85.987

68
Copper Iron Sulfide, CuFeS.

Mineral name Chalcopyrite

Chalcopyrite Group d(A) jrel hkl 26(°)

Chalcopyrite Subgroup

^.1^5 1 1 0 1 18.806

3.038 100 1 1 2 29.372

CAS registry no. 2.644 5 2 0 0 33.874

1308-56-1 2.606 2 0 0 4 34.385

2.308 1L 2 1 1 38.991

Sample 1 .8697 22 2 2 0 48.660

The specimen (NMNH #3009) from Merkur Mines, 1 .8570 37 2 0 4 49.015

Germany, was obtained from the National Museum of 1 .5927 27 3 1 2 57.848

Natural History, Washington, DC. 1 .5753 14 1 1 6 58.547

1 .5193 1 2 2 4 60.929

Color 1 .3219 3 4 0 0 71 .283 Metallic yellow 1 .3027 IL 0 0 8 72.501

1 .2125 3 3 3 2 78.881

1 .2052 5 3 1 6 79.457

Symmetry classifications 1 .1998 3 3 2 5 79.889

Crystal System Tetragonal

Space Group I42cl (122) 1 . 1 789 1L 4 0 4 81 . 597 Pearson Symbol til 6 1 .0770 5 4 2 4 91 .327

1 .0452 IL 3 2 7 94.951

1 .0173 4 5 1 2 98.433 Data collection and analysis parameters 1 .0128 5 3 3 6 99.027

Radiation CuKa^ Wavelength 1.5^05981 A 0.9351 2 4 4 0 110.923

2 6 Standard Si Scanned to 4.0° 2

e

oCl'^^l) ±4

Crystallographic constants of this sample

a = 5.2893 (4) A

c = 10.423 (2)

c/a = 1 .9706

V = 291 .60 A^

Z = 4 Density (calc.) = 4.180 g/cm^

Figures of merit

= 31 .K .011 , 61

)

M20 = 72.3

Comments

The structure of chalcopyrite was determined by

Burdick and Ellis (#1 ) and refined by Pauling and

Brockway (#2)

.

The mean temperature of data collection was 24.1 °C.

Additional patterns

PDF card 9-423

PDF card 25-288

References

#1. Burdick, C.L. and Ellis, J.H.

J. Am. Chem. Soc.(1917) 39,2518.

#2. Pauling, L. and Brockway, L.O.

Z. Kristallogr. (1932) 82,188.

69
Hydroxylamine Hydrochloride, NHgOH-HCl

Synonym

flminp hvdpnYirip hv(ipn0"pn fhlnpidp

Oxammonium hydrochloride

Hydroxylaramonium chloride

d(A) j-rel hkl 2e(°)

. yo 1 -1 U 1 1 )l 1 4 . ft 1

1

0 1 1 4 .435 3 1 1 0 20 005 CAS registry no. 4 .340 4 0 1 1 20. 446 5470-1 1 -

1

4 .215 -l 1 1 21 . 059

3 .870 7 1 0 1 22 963

Sample 3 .240 22 1 1 1 27 505

The sample was obtained from the City Chemical Co., 3 .170 3 0 0 2 28. 125 New York City, NY. It was recrystall ized from 3 .086 3 -2 1 1 28. 906

ethanol. 2 .986 100 -2 0 2 29 895

2 .904 70 2 1 0 30 761

Color 2 .801 62 0 1 2 31 924

Colorless 2 .717 10 1 2 0 32 943

2 .694 20 0 2 1 33 224

2 .668 3 -2 1 2 33 557 Symmetry classifications 2 .423 5 -3 0 1 37 066

Crystal System Monoclinic

Space Group P2^/n (14) iL • J-) 1 9 1 c. 1 3ft 1 ilA 1 Pearson Symbol mP28 2 .342 15 2 1 1 38 406

2 .299 13 1 1 2 39 147

2 .258 -I 2 2 39 888 Data collection and analysis parameters 2 .244 5 -3 1 1 40 147 Radiation CuKa-i Wavelength 1.5405981 A d ICO 5

-1 1

1 3

Jl 1 4 1 y 5 / 2 6 Standard Si 2 .106 1

1

-2 2 2 42 907

Scanned to 4.0° 29 1 .993 6 0 1 3 45 467 nd"^®!) +4 1 .935 71 2 2 1 + 46 920

1 .900 2 1 3 0 47 831

Crystallographic constants of this sample 1 .888 3 -3 1 3 48 155

a = 7.2883 (10) A 1 .880 6 -1 3 1 48 366

b = 5.9473 (10) 1 .869 4 3 0 1 48 690

c = 6.9546 (10) 1 .840 4 2 1 2 49 487

6 = 114.143 (10)° 1 .826 2 -3 2 2 49 900

a/b = 1 .2255 .014 3 1 u 3 50 c/b = 1 . 1 694 ] .7938 3 -2 2 3 50 862

1 .7827 5 3 1 1 51 200

W — 97^; nA flJ V — C. I 0 * UO H 1 .7344 1 T

1 Li 1 3 52 734

Z = 4 1 .7298 14 -4 1 2 52 886

Density (calc.) = 1.678 g/cm^

.721

1

8 -1 3 2+ 53 1 74

* \ .6628 15 4 0 0 55 194 Figures of merit 1 .6208 1 -4 1 3+ 56 754

r OQ = 43. U .0151 , 'ID) = 34.3

1 .6015 1 h

1 0 57 498

1 .5863 2 0 0 4 58 105

1 .5825 2 3 2 1 58 258 Comments 1 .5646 8 2 3 1 58 988

The structure was determined by Jerslev (#1). 1 .5479 IL 1 2 3 59 ,686

The temperature of data collection was approximately 1 .5326 2 0 1 4 60 .346 25.0°C. 1 .4926 4 -4 0 4 62 .139

.4767 IL 2 1 3 62 885

Additional patterns .4651 1 -4 2 3 63 .438 PDF card 26-488 .4508 3 1 4 0+ 64 141 .4466 7 0 3 3 64 .345 .4238 3 -5 0 1 65 504

Reference

#1. Jerslev, B. .4160 IL -5 1 2 65 914 Acta Crystallogr. ( 1948) J_,21. .4049 IL -3 3 3 66 502

.3997 IL 0 2 4 66 .781 .3850 2 -5 1 1 + 67 585

.3789 1 -5 1 3+ 67 925

continued

70
Hydroxylamine Hydrochloride, NHpOH-HCl (continued)

cl( A) [rel hkl 26( °)

1 . 3752 2 -2 4 1 68.131

1 .3688 1L -3 0 5 68.495

1 .3662 1 -1 4 2 68.642

1 .3603 1 3 3 1 68.982

1 .3571 3 2 4 0+ 69. 1 66

1 .3532 2 -1 0 5 69.396

1 .3378 1L 1 3 3 70.313

1 .3320 3 -4 3 1 70.663

1 .3158 2 4 2 1 71 .664

71
Iron Carbide, Fe^C

Mineral name Cohenite, syn

Synonym d(A) jrel hkl 29(°)

Cementite

3 . 372 4 0 2 0 26.41

1

3 . 024 3 1 1 1 29.51

4

CAS registry no. 2 .5452 4 2 0 0 35.234

1201 1-66-4 2 . 3882 43 1 2 1 37.634

2 .3815 41 2 1 0 37.744

Sample 2 . 2631 22 0 0 2 39 .799 The sample was obtained from CERAC, Inc., Milwaukee, 2 . 21 00 22 2 0 1 40.633

WI. 2 .1074 57 2 1 1 42.880

2 . 0678 67 1 0 2 43.743

2 .0313 56 2 2 0 44.570

Spectrographi c analysis (wt.%, CERAC, Inc.)

0.03 Al 2 . 01 32 1 00 0 3 1 44 .993 .9770 53 1 1 2 45.862

.8792 5 0 2 2 48.399

Color . 8723 32 1 3 1 48.589

Dark grayish brown . 8534 43 2 2 1 49.1 16

.7631 19 1 2 2 51 .814 Symmetry classifications .6914 5 2 0 2 54. 185 Crystal System Orthorhombic . Do52 15 2 3 0+ 54.399

Space Group Pnma (62) 8 2 1 2 56.006 Pearson Symbol oPl6 . 5890 19 3 0 1 57.994

. 5789 2 2 3 1 58.400 Data collection and analysis parameters .5400 5 3 1 1 59.745

Radiation CuKa^ .5216 2 1 3 2 60.826

Wavelength 1.5405981 A .5118 8 2 2 2 61 .262

2 9 Standard Ag . 5082 6 1 4 1 61 .425 Scanned to 5.0° 2 9 od'-^h ±3 . 4372 1 3 2 1 64.818

.41 43 3 1 1 3 66.003

. 4057 6 2 4 0 66.459

Crystallographic constants of this sample . 351 4 4 2 3 2 69.503

a = 5.0910 (3) A . 3426 2 2 4 1 70.022

b = 6.7434 (4)

c = 4.5260 (2) . 3293 17 1 2 3 70.826

. 2978 2 2 0 3+ 72.815

a/b = 0.7550 ' .2927 3 0 5 1 73.149

c/b = 0.6712 . 2593 5 3 2 2 75.423

. 2527 3 0 3 3+ 75.891

V = 155.38 a3

Z = 4 .2253 14 4 0 1 77.903

Density (calc.) = 7.675 g/cm^ . 21 62 16 1 3 3 78.595

. 2054 2 4 1 1 79.438

1 Q lin 3 2

hH c. 80.351

Figures of merit .1918 1

1

2 5 0 80.535

= 154. 4(. 0053, 37)

= 233.3 1 .1622 20 3 3 2 83.026

.1563 1 3 4 1 83.550

.1524 15 2 5 1 83.895 Comments .1315 6 0 0 4 85.809

The structure was determined by Hendricks (#1) and .1296 12 1 5 2 85.984

confirmed by Meinhardt and Krisement (#2).

The mean temperature of data collection was 22.7°C. .1276 12 3 0 3 86.181

.1238 9 0 6 0+ 86.540

Additional patterns .1121 2 3 1 3 87.685

PDF card 23-1 113 .1076 1

1

4 3 0 88.132

PDF card 34-1

References

#1 . Hendricks , S.B.

Z. Kristallogr . , Kristallgeom. , Kristallphys .

,

Kristallchem. ( 1930) 74,534.

#2. Meinhardt, D. and Krisement

Arch. Eisenhuettenwes. ( 1962) 33,493.

72
Iron suicide. FeSl2

Mineral name

p eruisij-ici syn

rrel

d(. Aj hkl 29 ( ° )

Synonym D. 1 JO 39 u 0 1 IT OC 0 1 ( . d'Od. 2.69I4 2 1 0 0

1 1 37 AAA

1 .9046 51 1 1 U 47.712 CAS registry no. 1 .8586 100 1 u d 48.969

1 • (Od^I 11 1I 1I c; 1 1 0 Ji

1 71 O'i 1 1

1 1 AU 0

c; Q lj 7 1 S3Dlple 1 cjono 1

DjUc 1 I

1 Lj

1

1 11 p DU .4 40 The ssinple wss obta i ned from CERAC ^ I nc • Mi Iwsukee

,

1 iJliliA 1 u JAll li llA

1 "^ii^Q 1 ? c. U

A An 7A/1

1 '^0'^? J pc AU 1 7 ? il Aft Color i • iiOM J 0

r\U

AuhH Dark gray 1 n 1

1 11 3J

7/1 ii AA f 4 . 4 DO

1 1 7^n D p 11

1 nono 1

1 p 1 d AQoy . A0 op oymmetry class! ri cat ions

orystax oysteni i suPcigoriax 1 nftiift 1 • UUHO 1

1 1 4 QP A7A opace uPoup rt/minin i i^i^^ Jl 0 3 Q 070 Pearson Symbol tP3 0 . 985^ 2 2 1 :3 1 02 . 836 0,9598 2 1 0

c; 106.747

0.9524 2 2 p AU 107.959 Data collection and analysis parameters

ncLLl Id u lull ourkU^ U •y^-yj p 0 4 111 Q7ll waveiengon i .jHUDyoi a

1 I

1 Li 0 1

1 p 1 1 pli 26 Standard W 0.87863 1L 2 1 4 1 22. 495 Scanned to 5.0° 29 0.85182 2 3 1 0 129.459

0.84764 3 3 0 2 130.669

0.83239 3 2 2 3 135.458

Crystallographic constants of this sample 0.81579 1L 1 0 6 141 ,551 a = 2.69392 (2) A

c = 5.1361 (3)

c/a = 1 .9066

V = 37.27 f?

Density (calc.) = 4.990 g/cmFigures of merit

F27 = 59. 1(. 0117, 39)

Mpn = 158.5

Comments

The structure was determined by Aronsson (#1). An orthorhombic low temperature phase, stable below

915°C, was observed by Bucksch (#2).

The mean temperature of data collection was 24.8''C.

Additional Patterns

PDF card 22-1113

References

#1. Aronsson, B. Acta Chem, Scand. (1960) 1_4, 1414.

#2. Bucksch, R.

Z, Naturforsch. , A (1967), 22, 2124.

73
Lead Zirconium Oxide, PbZrO

Synonym

Lead zirconste

jrel d( A) hkl 29( °

)

CAS rPGrist.r*v no. 5.265 2 0 1 1 1 6.825

1 2060-01 -k 4 . 1 63 8 0 2 1 21 ^PS 4.119 5 2 0 0 21 .559 3.269 3 0 3 1 27.261 Sample ^.241 J • f_ -1 1 4 2 1 1 27 4Q8

The sample was made by heating PbO and ZrO^ together

at 900°C overnight. 2.944 66 0

hn nu

2 927 1 00 2 2 1 ^0 SI Q 2.852 4 0 1 2 31 .335 Color 2.630 IL 0 2 2 34.059

?^ . R^Q ZJ^ 7

1

1

1 Li c.p 3 1 . u** 1

2.510 1 L 1 4 1 ^R 7R1 Svmmptpv r*1 a *=i *=i i f i OA t" i on*? 2^ . J^QSJ J 1 4 2 4 0 ^7 S?^

7 ^S4 2 0 3 2 38 . 201 opace uroup rccu k jt-

)

0i

0c. 1 2

2 . 21 62 1

L

2 2 2 40 . 678

2.0807 24 0 4 2 43.458 Data collect ion and analysi s parameters 2.0580 14 4 0 0 43.962

2.0431 2 2 3 2 44 .298 Wavelencth 1 Bit0S<58l A 1 .9342 2 0 1 3 46.937

?A Standard Si 1 . 9006 1

L

4 1 47 .820 Scanned to U.0° 2fl •

0 \ X / II 1 ,861

7

2 0 6 1 48.883

1 8S7'^ 2 2 4 2 49,005

1 ,8444 2 14 2 1 49 . 372

Cr v*^tal locpranhl 0 r'onatants of this aamolp 1 ,81 42 1

L

1 2 3 50.249

1 ,7861 1

L

3 2 51 .098 ball .7764

1 771 s 1

L

2 6 0 51 . 548

1 7'i^7 •3 0 3 3 52. 1 1

1

a/b •= 0 6990 1 .7502 2 1 3 52.224

c/b = 0 4994 1 .6963 30 2 6 1 54 .01

6

1 .6863 18 n 0 2+ 54.362

VV ==^ K7n J f U .11 7( rta3

7 - R 1 .6682 )

1 2 55 001

1 61 ^7 2 2 3 3 57 026

1 . 60 1

6

1

L

1 6 2 57 . 496

1 .5488 1

L

4 3 2 59.650

r 1 E^ui Co L^i uici J. 0 , 1 sn67 1 L 0 5 3 61 . 496

1 H7 ? 1

tz\j 0 8 0 6^ 1 ni

1 .4631 9 4 4 2 63.536

1 .4149 1 2 5 3 65.968

Comments 1 li nQ ^ 1 . 4000 1

li 1 3

C^C^ 0 n 1 00 .

1

Distorted perovskite type (#1,#2). Earlier this 1 .3870 IL 0 6 3 67.475

phase was considered tetragonal (#3).

- Above about 150°C PbZrO, is cubic, perovskite type 1 .3802 1 4 2 3 67.853

(#4). 1 .3760 2 2 7 2 68.084

The temperature of data collection was approximately 1 .3714 2 4 5 2 68.348

25.0°C. 1 .3680 IL 1 6 3 68.541

References

#1 . Sawaguchi , E. et al. Phys. Rev. (1951) 83.1078.

#2. Jona, F. et al. Phys. Rev. (1957) 105,849.

#3. Megaw, H.D.

Proc. Phys. Soc, London(1946) 58, 1 33-

#4. Shirane, G. and Hoshino, S. Acta Crystallogr . ( 1954) 7_.203.

74
Lithium Aluminum Silicate, LiAlSi20g

Synonym

0-spocluraene

d(A) hkl

CAS registry no. 5.825 2 1 1 15.199

1302-37-0 5.336 1 1 1 0 16.600

4.609 7 1 1 1 19.243

3 913 32 1 0 2 22 . 704 Sample 3.'J87 100 2 0 1 25.528

The sample was made by heating a 1:1:1 molar mixture

of LigCOo ,V-Al203, and SiOg up to 1 35000 for a total 3.l6iJ 9 2

1

1 11 28.180

of 78 hours. 2.71

1

1L 2 1 2 32.930

2.647 2 1 1 3 33.832

Color 2.384 1 L 1 0 ^7 700 Colorless 2.3034 3 2 2 2 39.074

2.2876 1 0 0 4 39.356

Symmetry classifications 2.2618 3 2 1 3 39.824

Crystal System Tetragonal 2.1896 1 1 0 4 41 .195 Space Group P>\-.2.^2 (96) 2.1140 3 3 1 2 42.738 Pearson Symbol tP40 2.1019 2 1 1 4 42.997

2.0901 1 3 2 0 43.251 Data collection and analysis parameters 1 .9390 5 3 0 3 46.814

Radiation CuKa^ 1 .9012 4 3 2 2 47.804

Wavelength 1 .5'»0598l A 1 .8931 6 2 1 4 48.020

29 Standards FP Ag 1 .8843 10 4 0 0 48.259

Scanned to 5.0° 29

od'"®^) ±2 1 .8787 9 3 1 3 48.41

3

1 .8289 1L 4 1 0 49.820

1 .7431 1 4 0 2 52.452

Crystallographic constants of this sample 1 .7309 1L 1 1 5 52.851

a = 7.5392 (6) A 1 .7247 1L 3 2 3 53.056

c = S.IW (10)

1 .6976 1 4 2 53.969

c/a = 1 .2135 1 .6579 2 4 2 1 55.370

1 .6462 3 2 0 5 55.801

V = 520.02 1 .6080 1 L 2 1 5 57.244

Z = 1 1 .6037 IL 4 0 3 57.413

Density (calc.) = 2.377 g/cm^

1 .5429 2 3 2 4 59.902

1 .5350 1 3 3 3 60.241 Figures of merit 1 .4944 IL 1 0 6 62.055

F30 = 63. 8(. 0087. 5')) 1 .4795 1 3 0 5 62.753

= 57.1 1 .4751 1 4 2 3 62.959

1 .4600 1 5 1 1 63.689 Comments 1 .4541 2 4 0 4 63.974

The structure of g-spodumene was determined by Li and 1 .4513 1 3 1 5 64.1 13 Peacor (#1 )

.

1 .4322 2 4 3 2 65.074

There is a complete solid solution between this 1 . 4200 1

ii 4 1 4 b5

.

2d1 phase and LiAlSioOg (#2).

The mean temperature of data collection was 23.6°C. 1 .4071 2 5 1 2 66.381

1 .4031 2 3 3 4 66.595

1.3839 1 5 2 1 67.646

Additional patterns 1 .3768 1 3 2 5 68.042

PDF card 22-iJ08

References

#1. Li, C-T. and Peacor, D.R.

Z. Kristallogr . , Kristallgeom. , Kristallphys.

,

Kristallchem.(1968) 126,46.

#2. Skinner, B.J. and Evans, H.T.

Am. J. Sci.(1960) 258A,312.

75
I Lithium Aluffllnuffl Silicate, LlAlSl^Og

Sample

The sample was made by heating a 1:1:6 molar mixture

jrel of LlgCOj, a-AlpOj, and SIO2 up to \350''C for a total d(A) hkl 2e('')

01 00 noups witn inuermiwuenu grinaingi

e.

4

1 0 1 1 e oil

c oil 5.311 1

L

1 1 0 1 0 •ooO Color . 503 A

?

4

1 1 1

1 ft ^ e 0 19.353

Colorless 3.885 25 1 0 2 22.873

3. '467 100 2 0

4

1 25.671

oymiTietry oiassii icauions 3 . 35 f 4

1

1 u C

4

1 f\0 Crystal System Tetragonal 3 • 1 '*o

1 A1 0 2 1 1 20 . 321 opace uroup rH'^c^d vyo; c • O7O 1 u £ 1 2 33.100 Pearson Symbol tP52 c . DeO 1 1 3

oil nOQ 3** . 093

Structure Type 6 Spodumene type 2. '411 1 3 0 1 37.270

2 . 230 5 2 2

Oft 0 ftC 39.305 Data collection and analysis parameters . i::00 c u 0

h

'4 Oft 'T 1 39 . 71

7

Radiation CuKa^ 2 . 247 3 2 1 3

Ii n 4 A/*i waveiengtn i .D4U5yoi a 1 0 4

)I1 Ano 1 1 . 0U3

29 Standards Ag FP 2 . 1 02 5 3 1 2 42 .991 Scanned to 5.0° 26

o(I ) ±1 2 . 084 2 1 1 111 1 T "7 43 .377

2 .080 2 3 2 0

ll -» \\ c c 43 . 465

1 .9277 5 3 0 3 47 . 1 05 Crystallographi c constants of this sample 1 .8920 7 3 2 2 48 . 050

a = 7.50b3 ty) A 1 . 0 ( DO 1 3

ll 4 0 0

JiQ ll£o c = 9.0701 (14)

1 . CJOOD 0 3 1 3

ll 0 '7 ll n 4o .749 c/a = 1 . 20o5 1 .7346 1

]i4 0 2 52.730

1 ^ Q Q ^

1 . OOOD 1 1 2 54 .280

V = 510.91 a3 1 .6497 3

it 2 1 55.672

Z = 4 1 .6402 4 3 1

ll 56.022

Density (calc.) = 3-200 g/cm^

1 .6337 2 U 5

c A 0 A A

1 . 5334 1 L 3 2 4 60 . 31

0

r 1 ^Ur CO Ui IliCi i 1/ 1

1 . ^?(iQ Oc.\j^ 1

1

1 L(

•3J 3 3 OU • D 7 M FoQ = MO. 0(. 0119, 63) 1 .4817 IL 1 0 6 62.646

= 46.1 1 .4723 IL 5 1 0 63.095

1 .4683 IL 3 0 5 63.285 Comments 1 .4537 2 1 1 6 63.995

The structure of this phase was determined by

Skinner and Evans (#1).

There is a complete solid solution between LiAlSioOg

and LiAlSi205 (#1).

The mean temperature of data collection was 23.3°C.

Additional patterns

PDF card 15-27

Reference

#1, Skinner, B.J. and Evans, H.T.

Am. J. Sci.(1950) 258A,312.

76
Lithium Manganese Oxide, LlMnO.

Synonym

Lithium manganate

jr el d{ft) hkl 2e( °)

CAS registry no. 5 .747 80 0 1 0 15.405

12162-79-7 3 .581 55 1 1 0 24.843

2 .522 29 0 1 1 35.570

2 .4344 16 1 2 0 36.893

Sample 2 .3923 15 1 0 1 37.566

The sample was made by heating a 1:2 molar mixture of Li2C02 and MnCOo at 900 - 1100°C for 3 days with 2 .2880 81 2 0 0 39.349

several intermediate grindings. 2 .2089 20 1 1 1 40.819

2 .1253 10 2 1 0 42.500

2 .0086 100 0 2 1 45.102

Color 1 .9164 6 0 3 0 47.400

Black

1 .8380 IL 1 2 1 49.556

1 .7679 3 1 3 0 51 .660 Symmetry classifications 1 .6947 9 2 1 1 54.070

Crystal System Orthorhombic 1 .5829 6 0 3 1 58.241 Space Group Pmnm (59) 1 .5095 55 2 2 1 61 .368 Pearson Symbol oP8

1 .4960 16 1 3 1 61 .984

1 .4743 4 3 1 0 62.998

Data collection and analysis parameters 1 .4692 5 2 3 0 63.241 Radiation CuKa-j 1 .4377 12 0 4 0 64.795

Wavelength 1 .5'J0598l A 1 .4031 15 0 0 2 66.598

26 Standard Si Scanned to 4.0° 2 6 IL 1 h nu 68.31

o(l'^'^l) ±2 ! .3630 3 0 1 2 68.825

1 .3474 2 3 2 0 69.737

1 .3399 2 0 1 70.183

Crystallographic constants of this sample .3063 9 1 1 2 72.270

a = 4.5756 (4) A

b = 5.7510 (4) 1 .2323 4 1 4 1 77.376

c = 2.8062 (2) .2173 12 2 4 0 78.516

.1962 12 0 2 80. 173 a/b = 0.7956 .1711 2 2 1 2 82.259

c/b = 0.4879 .1499 IL 0 5 0 84.116

V = 73.84 a3 .1439 4 4 0 0 84.661

Z = 2 .1322 2 0 3 2 85.740

Density (calc.) = 4.222 g/cm^ . 1 156 3 1 5 0 87.335

.0983 2 3 3 1 89.073

Figures of merit

F30 = 105. 2(. 0073, 39)

Mpn = 174.8

Comments

The structure was determined by Hoppe et al. (#1).

The mean temperature of data collection was 24.4°C.

Additional patterns

PDF card 9-109

PDF card 23-361 Schmier and Sterr (#2)

References

#1 . Hoppe, R. et al.

Z. Anorg. Allg. Chem.(1975) 417.1

#2. Schmier, A. and Sterr, G. Naturwissenschaf ten( 1965) 52,392.

77
LithiuB Manganese Oxide, LiHn20||

Sample

The sample was prepared from LijCOo and MnCOo. The

Illl A t. lii t= Woo i.<J 1 Ilc^vJ Xil dli I \J\J ^ 1 (Ji c. \ HKJiAi o ^ rrelX hkl

4.761 1 00 1 1 1 18.611

2.91

1

1

L

2 2 0 Color 2.187 38 3

1

1 1

1 36.086

Blackish blue 2.381 10 2 p 37.718

2. 0621 14 n\j nV 1'? 870

1 .8921 7

•J J 18.018

Crystal Systcni Cubic 1 .5871 10 5 1 1 58.058

1 . 1581 1

6

14 M 6^ 782 rearoon oyinuox cr 1 5Q1J1 7 c

J

1

1 fi7 nfti

1 PR7ft 3 c

i

0i r V • jc,0

1 .2136 1J 6 2 2

1 1 QflS n il 1 1 80.637

Radiation CuKa^ 1 .1551 2 5 1 83.653

Wavelength 1 . 5^105981 A 1 .0739 2 7

0

1 91 .661

S>fl ^fanrlapHQ ill 1

1 90 n Q6 fiRn

+1 1 . 0078 1L 7 Q 99 695

1 7 c:

I?

1

1 107 07?

0 . 9161 1

L

5 u 109.01

7

0.92206 1 L 8 1 0 11^ ^18

d =— A(J»^*^(U^ PU7*^? Mfil V'^y nfi 0.90520 1

L

1 1 1 16.635

V = 561.03 0.86151 1L 9 3 1 126.005

Z = 8 0.81171 1L 8 1 1 132.158

Density (oalc.) = 1.281 g/cm^ 0.82891 1L 7 7 1 136.618

0.79733 1L 9 5 1 150,071

0.79361 1L 10 2 2 152.112

Figures of merit

Foq = 78. U. 0094, 31)

M20 = 197.9

Comments

The mean temperature of data collection was 23.7°C.

Additional patterns

PDF card 18-736

Reference

#1. Wickham, D.J. and Croft, W.J. Phys. Chem. Solids(1958) 7,351.

78
Lithlua Titanlini Phoaphate, LlTl2(PO^)3

Synonym

Lithium titanium orthophosphate

Sample

The sample was made by heating a li^JcC molar mixture

of LigCOj, TiOg (anatase), and (NH^)H2P0h at 800'C for

3 days. It contained a small amount of TiPgO^.

Color

Colorless

Symmetry classif icatlons

Crystal System Rhombohedral

Space Group R3c (167) Pearson Symbol hR36

Data collection and analysis parameters

Radiation CuKa. Wavelength 1.5'«05981 A 26 Standard Si

Scanned to H.O" 26 od^^h ±1

Crystallographic constants of this sample

(Hexagonal axes) a - 8.5129 (8) A

c - 20.878 (»»)

c/a - 2.»I525

V = 1310.31 a3

Z = 6 Density (calc.) = 2. 948 g/cm^

Figures of merit

F30 = 5'*.3(.0076, 73)

= 71.1

Comments

Isostructural with other similar double phosphates.

The mean temperature of data collection was 2'*.2'*C (#1).

Additional patterns

PDF card 2»»-660

References

#1. Masse, P. Bull. Soc. Fr. Mineral Crystallogr.

(1970) 93, 500.

at A; rrel hkl

0 . U<i 1 1 i u 1 2

Ji OCA DO 1 0 4+ OA A iJ ll 3.632 100 1 1 3 21.192

3.177 8 2 0 2+ 25.600

Q nil ^0 U 2All t>

C. 1 1 0 A Oil 20 1

1 1 6+ 2.1569 25 3 0 0+ 2.3180 1 1 2 5 38.818

2. 1 290 3 2 2 0+ ii 0 ll 0 0 m2 • '422

2.0351 1

2

2 2 3+ Jill h 0 0 2 .0065 2 3 1 2+ 15.152

1 .9013 17 1 3 1+ 17.720

1 .8360 5 3 1 5 19.613

1 fl 1 Jit

1 0 U 1 2+ C A 00 ll

1 • r f d U 0 12

1

1 •000^ 0 1 3 7+ cli oAc

1 .6706 7 2 1 1

0

51.915

1.6087 22 1 1 0+ 57.220

1

DO f

H

I

ii 1 3+ c A A7 "3

3 n i< 8 U 1 . 1 ii7i c

Q 2 7A'3 1 c;c;

1 .1602 8 1 1 6+ 63.676

1 .1188 5 3 3 0+ 65.766

3 C. 1 + A7 '300

li *lil4 2 2 A7 Ani Or • ou

1

1 oil A1 hH d. 1 1 aq a 1 ^

1 .3212 6 5 1 1 + 71 .326 1.31^5 2 1 2 1 1+ 71.716

1 tdoio 1 1+ •7 n 'jc.r\

t IW

1 .2020 3

i

1 5 5+ /5.233

1 .2286 5 0 0 0+

1 .2106 3 3 9 79.029

1 .2039 1 3 1 2 79.562

1.1 tJO't 2 0+

1 .1652 2 2 15+ 82.770

1.1639 1L 5 2 3+ 82.881 1.1592 1L 0 1 11+ 83.289

1 .1226 1 6 1 + 86.655

1.1176 1L 6 1 2+ 87.115

1 .0988 1 1 6 1 89.015

1 .0862 2 1 5 11 90.336

79
Lithium Tungsten Oxide Hydrate, 7Ll2W0j,«'»H20

Sample

The sample was from City Chemical Co. New York, NY.

Color

Colorless

Symmetry classifications

Crystal System Cubic

Space Group P^Bm (215) Pearson Symbol cP6l

Data collection and analysis parameters

Radiation

Wavelength

26 Standard

Scanned to

CuKa

1.5^)05981 A

Si5.0° 26 ±2

Crystallographic constants of this sample

a = 8.32312 (15) A

V = 576.58 a3

Z = 1 Density (calc.

Figures of merit

F30 = 178.'J(.005'), 31

= 5.^8^ g/cm^

'20 = 236.0

Comments

The structure of 7Li2W0i|' i|H20 was determined by

Hullen (#1). The temperature of data collection was approximately

25.0<'C.

Additional patterns

PDF card 13-'J2ii (reported as LigWOi,' 1 /2H2O)

Swanson, H.E., Morris, M.C.; Stinchfield, R.P. and

Evans, E.H. (1963). National Bureau of Standards

(U.S.) Monogr. 25, 2, 20. PDF card 22-693 (reported as Li2W0i,)

Reference

#1 . Hullen, A. Ber

.

Bunsenges

.

Phys. Chem. (1966) 70, 598

d(A) jrel hkl 26 (°)

8.338 if7 1 0 0 10.602

5.887 8 1 1 0 1 5.036

100 1 1 1 l8.iJiJ2 'J.163 15 2 0 0 21 .327 3.723 30 2 1 0 23.884

3.398 81 2 1 1 26.205

2. 9^)2 30 2 2 0 30.358

2.7738 82 3 0 0 32.247

2.6318 38 3 1 0 34.038

2.5091 9 3 1 1 35.753

d(A) hkl 26 (° )

2.4025 13 2 2 2 37.402

2.2245 11 3 2 1 40.520

2.0810 11 4 0 0 43.451

2.01 84 33 3 2 2 44.870

1 .961

6

16 3 3 0 46.244

1 .9093 37 3 3 1 47.587

1 .8611 21 4 2 0 48.900

1.8162 6 4 2 1 50.192

1 .7742 4 3 3 2 51 .464

1 . 6990 12 4 2 2 53.922

1 . 6646 10 4 3 0 55. 128

1 .6317 5 5 1 0 56.340

1 .6021 10 5 1 1 57.476

1 . 5454 7 5 2 0 59.793

1 .5197 20 5 2 1 60.91

2

1 .471

3

24 4 4 0 63.143

1 .4489 14 4 4 1 64.233

1 .4275 10 5 3 0 65.317

1 .4069 13 5 3 1 66.395

1 .3874 7 6 0 0 67.451

1 .3503 8 6 1 1 69.565

1 .3161 3 6 2 0 71 .649

1 .3000 13 5 4 0 72.677

1 .2842 2 5 4 1 73.716

1 .2692 2 5 3 3 74.737

1 .2549 5 6 2 2 75.734

1 .2407 7 6 3 0 76.756

1 .2275 5 6 3 1 77.739

1 .201

1

1L 4 4 4 79.780

1 . 1 893 2 7 0 0 80.738

1 .1770 3 5 5 0 81 .761

1 .1654 9 5 5 1 82.749

1 .1432 4 7 2 0 84.720

1 .1326 7 7 2 1 85.710

1 .1120 6 6 4 2 87.686

1 .1025 2 7 2 2 88.639

1 .0929 5 7 3 0 89.628

1 .0837 2 7 3 1 90.600

1 .06572 2 6 5 0 92.572

1 .05693 4 6 5 1 93.573

1 .04064 3 8 0 0 95.500

1 .03226 10 6 5 2 96.529

1 .02469 6 7 4 1 97.482

1 .01677 7 7 3 3 98.505

1 .00930 6 6 4 4 99.494

1 .00219 3 8 2 1 100.460

0.99477 2 6 5 3 101 .492 0.98076 6 6 6 0 103.517

0.97421 2 6 6 1 104.500

0.96765 4 7 5 0 105.509

0.96100 3 7 5 1 106.559

0.95456 2 6 6 2 107.601 0.94850 2 8 3 2 108.608

0.92477 4 9 0 0 1 12.808

0.91359 6 9 1 1 114.950

continued

80
Lithium Tungsten Oxide Hydrate, 7LI2WO1, -11120 (continued)

d( A) j-rel hkl 26(0)

0.90812 4 8 4 2 116 041 0.90288 1 7 6 0 117 113 0.89754 6 7 6 1 118 238

0.88724 1 6 6 4 120 500

0.88228 4 7 6 2 121 637

0.87738 2 9 3 0 122 792

0.87243 3 9 3 1 123 996

0.86300 3 8 5 2 126 400
Magneslua, Hg

CAS registry no. 7139-95-1

At fl\ rrel d( A) hkl 2e( ")

Sample

5—

2.778 25 1 0 0 32.191

The sample was obtained from Fisher Scientific Co. <: .OOb 3d 0 0 2 31.399

Fair Lawn* NJ. It contained a small amount of c. . '^!><:- 1 UU 1 0 1 Mg t UM J 2

•

1 onAo 1 .yuu^: 1 D 1 0 2

liT Hon

1 .DUM

(

1 1 1 0 57.375

Color 1 .1730 1 c

1 0 1 0 3 63.058

Dark gray 1 .3899 2 2 0 0 67.31

1

1 .3663 1

3

1 1 2 00.633

1 .3130 8 2 0 1 69.998

Symmetry classifications 1 ,3028 2 0 0 1 72.195

Crystal System Hexagonal

Space Group Pe^/mmc (191) 1 .2261 2 2 0 2 77.823 Pearson Symbol hP2 1 .1797 2 1 0 1 81 .528

1 .0851 3 2 0 3 90.115

1 .0506 1 2 1 0 91.315 Data collection and analysis parameters 2 1 1 90 .020 nadiatlon LuKa^ Wavelength i .d'40d9oi a 1 . 01 1

0

3 1 1 1 99. 187

26 Standard w 2 1 0 5 101.230

Scanned to 5.0<* 26 0.9712 2 2 1 2 101.501 0.9505 1L 2 0 1 108.267

0.9200 1 3 0 0 1 12.'»77

Crystallographlc constants of this sample 0.8988 2 2 1 3 117.961

a 3.20930 ( i 1 ) A 0 .07200 2 3 0 2 1 23 .886

c - 5.2112 (3) 0.83381 1 2 0 5 131.986

0.82892 1L 1 0 6 136.616

c/a - 1 .6238 0.81783 1L 2 1 1 110.739

V = 16.18 a3 0.81715 1L 3 0 3 110.890

Z = 2 O.8O23O 1L 2 2 0 117.525

Density (calc.) = 1.736 g/cm^

Figures of merit

F27 = 75. 6(. 0123, 29)

M20 - 195.3

Comments

The structure was determined by Jevlns et al. (#1).

The temperature of data collection was approximately

25.0''C.

Additional patterns

PDF card 1-770, Swanson, H.E. and Tatge, E. (1953).

Natl. Bur. Stand. Clrc. 539, 1, 10.

Reference

#1 . Jevlns, A. et al.

Z. Phys. Chem.(1938) 10B,317.
NagnesiuB Hydrogen Phosphate Hydrate, MgHPO||*3H20

Mineral name Newberyite, syn

d( A) jpel hkl 29(0)

Synonym 5.945 52 1 1 1 1 4 .889 Magnesium acid orthophosphate 5. 344 22 0 2 0 16.574

5 . 1 09 n 2 0 0 17 ^4S

4 .71 4 47 0 2 1 1 8 .809 CAS registry no. 4.610 1

6

2 1 0 1 9 . 237 14654-11-6

4.498 41 1 0 2 1 Q 721 4.146 33 1 1 2 21 .414 Sample 3.692 9 2 2 0 24.084

Precipitated by adding an aqueous solution of MgSO. 3.652 12 0 2 2 24.350

to one of NapHPOh and letting the material stand for 1

1

2 0 2 24 .890

10 days.

3.462 66 2 2 1 25 .71

5

3.437 33 1 2 2 25 .900 Color 3.394 2 2 1 2 26.240

Colorless 3.187 10 1 3 1 27.978

3.086 54 3 1 1 28 .91

1

Symmetry classifications 3.041 100 1 1 3 29 .349 Crystal System Orthorhombic 2.970 2 2 2 30.061 Space Group Pbca (61) 2.81

5

24 0J 0 2

?1 76^ Pearson Symbol oP128 2.791 22 1 3 2 32.042

2.721 32 3 1 2 32.885

Data collection and analysis parameters 2.704 1

3

2 1 3 33 1 00

naaiai^i.on uuKa. 2.673 3 0 4 0 33 503 wavelength l.5'*u5ytS1 A 2.582 34 0 4 1 34 .71

5

26 Standards FP W 2.553 0 0 35 . 1 20 Scanned to 5.0° 26 2.523 1 1 2 3 2 35.548

n^rrels 0(1 ; ±3 2.505 6 0 0 4 35 .821 2.501 5 1 4 1 35 .881 Crystallographic constants of this sample 2.483 4 4 1 0 36.150

a = 10.2083 (14) A 2.431 22 1 0 4 36.939

b = 10.6845 (15) 2.409 1

2

n 1 1 ^7 ?QS

c = 10.0129 (15)

2.390 1 3

?

3 1 37 .605 a/b = 0.9554 2.371 22 1 1 4+ 37 .920 c/b = 0.9371 2.325 1L 3 1 3 38.691 2.304 2 2 4 1 + 39.065

V = 1092.11 A-' Z

= 8

2 1 4 2

Density (calc.) = 2.121 g/cm^ 2.275 2 4 0 2 39 .577 2.248 1 2 0 4 40.080

2.207 10 3 3 2 40.854

Figures of merit 2.199 17 2 1 4+ 41 .005 F^Q = 66. 8(. 0112, 40) 2. 176 10 J 2 3 41 . 458 m|o = 41.9

2. 1 30 6 2 4 2 42.212

2.092 8 14 2 2 43.21

4

Comments 2.071 12 2 2 4 43.670

The structure was determined by Sutor (#1). 2.0570 5 3 4 1 43 .984 The mean temperature of data collection was 2] .5<»C. 2.0433 1 5 1 4 3 44 .294

2.0309 J 4

0J 1 44 .580 Additional patterns 1 .9812 9 3 1 4+ 45 .761 PDF card 19*762 1 .9706 3 2 5 0 46.020

PDF card 20-153 (calculated pattern), Swanson, H. E., 1 .9295 17 1 5 2+ 47.060

McMurdie, H. F., Morris, M. C, and Evans, E. H. (1969). 1 .8958 6 4 2 3 47.947

Natl. Bur. Stand. (U. S.) Monogr. 25, 7., 139. Lonsdale and Sutor (#2) 1 .8874 12 3 2 4 48.175

1.8746 10 0 2 5 48.525

References 1.8351 2 5 2 49.640

#1. Sutor, D. J. 1 .7981 12 1 4 4 50.733 Acta Crystallogr. (1967) 23, '•18. 1 .7872 6 4 0 4 51 .064 #2. Lonsdale, K. and Sutor, D. J. Science (Washington, D. C.) (1966) _154, 1353. continued

83
Magnesium Hydrogen Phosphate Hydrate, M^1P0|,«3H20 (continued)

d(A) jrel hkl 29(0)

1 .7626 1

1

4 1 4+ 51 .829

1 .75'J2 13 3 3 4 52.095

00 d 4 4+ 53 . 207

1 .7026 3 3 5 2+ 53.800

1 .6801 10 6 1 0 54.578

1 .6697 9 5 3 2 54.949

1 .6588 7 2 6 1 55.339

5 0 56 . 1 05

1 .6170 1 4 5 1 56.899

1 .6053 4 1 5 4 57.351

1 .6002 6 6 2 1 57.550

1 .5931 10 6 1 2+ 57.830

1 . 5867 1 2 2 0 6 58 . 087

1 .5655 8 5 1 4 + 58.950

1 .5566 1 4 5 2 59.322

1 .5200 3 2 2 6 60.897

1 .5004 2 6 1 3 61 .780

1 .4922 7 1 7 1 62.156

1 .4674 3 6 3 2 63.330

1 .4493 4 3 4 5

+ 64.212

1 .4452 8 4 6 1 + 64.41

9

1 .4364 1 1 6 4 64.859

1 .4152 10 0 4 6 65.957

84
Magneslua Nitride, Mg^Ng

CAS registry no. 12057-71-5

jrel d(A) hkl 26(<')

o3nipl6 .907 1 d 0 0 17.771

'4 .(JOD do 1 1

"5 1 Q ll o

i r

1 L c. 2 0 CD icoy

Wit Woo run in a ory at>inospnere DQOause ox lus c.O f 3 2 2

O 1 A 7 Q

31 .0 fo OOllO X U X V <!> Ujr IIUUIJLU A • 2 1

0 lion ll*4 0 0 30 .UjO

Color 0 5 iJQ

1 Li

ll 1 1 30 . CO 1 Moddpsto ol 1 V6 brown ^ • 1

ll4 2 0

ll n ll c O 1 oil 00 3 3 2

ll '5 c o ri '<2 .530

1 ll 2 2

liil CIOO Syinnietry clssslf ications

crystal oysuem uudic a0

hM 3 1

li^^ hoQ Ho . opace urOUp lai 1 ft 1 Qr\ 1.01 yu 0 2 1 C A 1 A7 DU .

1

U r Pearson Symbol cI80 1 .7613 1 00 4 0

CI D C A

1 .6165 5 5 3 2 56.917

1 .5748 1 6 2 0 58.568 Data collection and analysis parameters

7f 5 4 1 waveieng^n i.s'JUDyoi a

1 Cl^ 1 fl 0 2 2A 1 717

«:o ocanaara oi Q0

C0 3 1 Ao oJifl ocanneo 1 Ji ^ 7 Q ll»1

ll ii A il 7 ft 0 _/xrel\ .0 1 ]ino)i 1

1 cD 4 3 AA OCA DO • ^DV

1 L

£D

ll 0 A7 7 oft CrySballograpnic constsnbS or this S3nipl6 1 U C A o 07 2 1 AQ O 1 Q oy • I y

1 "3 oon 1 T

1 L D 4 2 7 A AAA f U . OOU

1 pfiRc; 1 o 7( 3 2 711 QQA

U = QftQ 7C fi3 1 Olic; A 1 ^M!?D 7f a0 0 0 vA ll A 1 ^ = 1 0 Density vcaic; = ^f.ruy g/cm 1 o Of^

1 • iiiiDD d. 5 5

ll 7 7 Q AO

1 1 7 ll 0 I D 6 0ft 1 QftQ

1 1 ll Q 1 d D 6 2 Ohft li 7 0 A * 1 3D Figures or merit o V

I 5 2

ftA AOft 00 • uyo

1 1 1 It 0 D0 4 0ft 7 JlAft 0 ( . 400

= 00.5

1 • i UUD 1 L

Q0 3 3 op ftOft 00 . O3O

1 • U ( *4D 0

C0 5 5

Q 1 c: ft A 7 \ • DOD Comments 1 n^^ OO 1 • UD<i^ 1

1 0 6 4 OO Q A 1 yd • y 0 1 The structure was determined by von Stackelberg and 1 .0504 2 8 5 1 94.335

Paulus (#1 ). 1 .0279 7 9 3 2 97.074

The mean temperature of data collection was 23.6"'C.

1 n 1 7

1

00

Q0 4 4 Q A ll 1

1 nnfi7 o3

Q 4 1 QQ RllR Aaaibionai patterns u . yyoD 1 T

1 L

oO 6 0

1

1 nU

1 000 !

•

PDF card 1-1289 0.9868 3 10 1 1 102.531 0.9773 1L 10 2 0 104,027

Reference u . yoou 1 y 4 3

1 A C M C A #1. von Stackelberg, M. and Paulus, R. 0 .9501 h 1

A

1 u 3 1

1 A ft O 0 0 1 uo . 3 jy

Z. Phys. Chem. (LelpzlgH 1933/ _£££,i05. A A O O O 0.9333 1

1 00 7 1 111 Ml. 0 jift £1*40 0.9251 1L 10 4 0 1 12.687

0.9173 2 10 3 3 114.221

0 .9097 1

L

1 0 4 2 1 15.713

0.yO-;3 1 L y 5 4 117 0 0 ll

r\ 0 0 '7 Q 0 .oo7o 5 1 0 5 11 0 A 0 7 13

\ du . i 1

0

0.8809 1 8 8 0 121 .958 0.86092 5 9 7 2 126.950

0.85')64 1 10 6 0 128.662

0.8H829 1L 1

1

4 1 130.478

0.83631 1 9 6 5 134.166

0.830H9 1L 12 0 0 136.105

0.82480 2 9 8 1 138.1 1

1

85
Magnesiua Silidde. Hg2Si

CAS registry no. 22831 -39'6

Sample

The sample was obtained from CERAC, Inc., Milwaukee,

WI. It contained a small amount of MgO.

Spectrographic analysis (wt.?, CERAC, Inc.)

0.12 Fe 0.05 Al

0.01 Mn

0.001 Ag, Ca, Cr, Cu, Ti

Color

Dark blue

Symmetry classifications

Crystal System Cubic

Space Group Fm3m (225) Pearson Symbol cF12

Structure Type CaFg (ffl

)

Data collection and analysis parameters

Radiation CuKa,

Wavelength 1.5^405981 A 29 Standard Si

Scanned to 5.0° 26

d(A) jrel hkl 2e(°)

3.668 441 1 1 1 24.2442 3.176 12 2 0 0 28.071

2.2'456 100 2 2 0 40 . 1 22

1 .9151 15 3 1 1 47.434

1 .8338 2 2 2 2 49.677

1 .5881 13 14 r\U 0 58.030

1 .'4570 6 3 3 1 63.835

1 .44201 3 44 2 0 65.700

1 .2965 21 44 2 2 72.903

1 .22244 44 5 1 1 78.120

1 .1228 44 44 44 0 86.636

1 .0736 2 5 3 1 91 .698

1 .0586 1L 6 0 0 93.380

1 .00442 3 6 2 0 100.182

0.968544 1 5 3 3 105.371

0.957544 1L 6 2 2 107.116

0.91669 1 44 44 44 114.345

0.88932 1 5 5 1 120.033

0.88066 1L 6 44 0 122.015

0(1^^1) ±2

Crystallographic constants of this sample

a = 6.35119 (16) A

V = 256.19 a3

Z = 4 Density (calc.) = 1.988 g/cn?

Figures of merit

F^g = 140. 0(. 0071 ,19)

M^g = 386.5

Comments

There is a high pressure form (#2).

The mean temperature of data collection was 23.7"'C.

Additional patterns

PDF card 1-1 192

References

#1. Klemm, W. and Westlinning, H.

Z. Anorg. Allg. Chem.(1940) 245,365.

#2. Cannon, P. and Conlin, C.T. Science (Washington, D.C.)(1964) 145,487.

86
Magnesium Titanium Oxide, MgTloOc, form A

Synonyms

Magnesium titanate

Magnesium dititanate

CAS registry no.

1 2032-35-8

Sample

The sample was prepared from basic magnesium

carbonate and Ti02 by repeated heatings with

periodic grinding. Final reaction temperature was 1500°C and the sample was quenched in water.

Color

Gray

Symmetry classifications

Crystal System Orthorhombic

Space Group Bbmm (63) Pearson Symbol oC32

Structure Type Pseudobrookite

Data collection and analysis parameters

Radiation

Wavelength

2e Standards

Scanned to

CuKa^

1.5'40598l A

Si FP 5.0° 26

±4

Crystallographic constants of this sample

a = 9.7501 (6) A

b = 9.9802 (6)

c = 3.7483 (3)

a/b = 0.9769

c/b = 0.3756

V = 364.74 A^

Z = 4 Density (calc.)

Figures of merit

3.644 g/cm3

^20

113. 3(. 0078, 117.434)

Comments

The structure was studied by Yamaguchi (#1). The

lattice parameters change depending upon quenching

temperature, with "a", "c", and "V" increasing, and

"b" decreasing, with increasing quench temperature

(#2). Note a similar pattern for form B, in this

publication. A tetragonal phase has been reported (#3)-

The mean temperature of data collection was 23.9°C.

Additional patterns

PDF card 20-694

Yamaguchi (#1 , #4)

Zhdanov and Rusakov (#5)

References

#1. Yamaguchi, G. Dainippon Yogyo Kyokai Zasshi (J. Jpn. Assoc. )(1947) 55,94.

//2. Wechsler, B.A. and Navrotsky, A. Geol. See. Am. Program Annu. Meeting( 1 982) 11'

//3. Tanaka, Y. Bull. Chem. Soc. Jpn. (1941) 1 6,428.

//4. Yamaguchi, G. Bull. Chem. Soc. Jpn. (1955) 26,204.

#5. Zhdanov, G.S. and Rusakov, A. A. Dokl. Akad. Nauk SSSR(1952) 82,901.

Ceram.

d(A) jrel hkl 29(0)

4.989 20 0 2 0 17.763

4.878 32 2 0 0 18.173

4.380 4 2 1 0 20.256

3.499 100 1 0 1 25.437

3.302 5 1 1 1 26.984

2.864 9 1 2 1 31 .209 2.748 80 2 3 0 32.560

2.494 1 0 4 0 35.975

2.456 20 3 0 1 36.559

2.4374 9 4 0 0 35.846

2.4108 18 1 3 1 37.268

2.3846 2 3 1 1 37.693

2.3690 2 4 1 0 37.950

2.221

3

21 2 4 0 40.580

2.1889 22 4 2 0 41 .209

2.031

1

2 1 4 1 44.574

1 .9753 12 3 3 1 45.904

1 .9662 31 4 3 0 46.130

1 .8737 38 0 0 2 48.549

1 .8471 18 2 5 0 49.295

1 .7547 4 0 2 2 52.078

1 .7495 20 2 0 2 + 52.244

1 .7337 3 1 5 1 52.759

1 .7295 3 5 0 1 52.895

1 .7226 1 2 1 2 53.126

1 .7044 4 5 1 1 53.738

1 .6638 16 0 6 0 55.157

1 .6503 3 2 2 2 55.648

1 .6342 18 5 2 1 56.247

1 .6252 3 6 0 0 56.584

1 .6042 6 6 1 0 57.394

1 .5741 5 2 6 0 58.598

1 .5482 37 2 3 2 + 59.674

1 .5443 20 4 5 0 59.842

1 .5349 25 5 3 1 60.247

1 .5025 8 1 6 1 61 .684

1 .4986 3 0 4 2 61 .862

1 .4853 3 4 0 2 62.480

1 .4598 5 6 3 0 63.698

1 .4321 7 2 4 2 65.077

1 .4240 1

1

4 2 2 65.495

1 .3773 7 3 6 1 68.015

1 .3739 3 4 6 0 68.202

1 .3686 4 2 7 0 68.503

1 .3569 13 4 3 2 69.179

continued

87
Magnesium Titanium Oxide, MgTipOc, form A (continued)

d(A) j-rel hkl 2e(°)

1 . 3202 5 1 7 1 71 . 392

1 . 31 52 1

0

2 5 2 71 .701

1 . 3072 3 5 5 1 72.212

1 -3053 3 7 0 1 72.334

1 .2947 6 7 1 1 73.019

1 .2633 9 7 2 1 75.142

1 .2504 5 6 5 0 75.349

1 .2474 2 0 8 0 76.273

1 .2439 Q0 0 6 2 76 .526

1 .2331 2L 3 7 1 77.322

1 ,2306 2L ii 7 0 77 . 508

1 . 2279 2L 6 0 2 77 .709 1.2186 3 6 1 2+ 7o . i)1 6

1 .2153 3 7 3 1 10 .005

1 .2053 2 6 2 79.445

1 . 1 839 2

Q0 2 0 81 .178

1 . 1 663 3 3 0 3 82.674

1 .1615 3 1 3 3 83.086

1 . 1586 2 3 1 3 83.346

1 .1569 2 7 4 1 83.491

1 .1519 3 6 3 2 83.933

1 .1 123 3 3 8 1 87.660

1 . 1 107 2 8 0 87.824

1 .1005 3 3 3 3+ 88.848

88
Magnesium Titanium Oxide. MgTl20^, form B

Synonym

Magnesium titanate

Magnesium dltltanate

CAS registry no. 12032-35-8

Sample

The sample was prepared from basic magnesium

carbonate and TlOg by repeated heatings with

periodic grinding. Final reaction temperature was

1500°C and the sample was quenched In water. To determine whether cell constants change with sample

preparation, this sample was then annealed at TOO'C

for 162 hours, and quenched.

Color

White

Symmetry classifications

Crystal System Orthorhombic

Space Group Bbmm (63) Pearson Symbol 0C32

Structure Type pseudobrooklte

Data collection and analysis parameters

Radiation

Wavelength

29 Standards

Scanned to

CuKa,

1.5'<05981 A SI FP 5.0° 29

±1

Crystallographic constants of this sample

a = 9.7271 (7) A b = 10.0010 (8)

c = 3.7128 (3)

a/b = 0.9721

c/b = 0.3711

V = 361.22 a3

Z = 1 Density (calc.) 3.619 g/cm3

Figures of merit

^20

71. 5(. 0120, 35)

71.0

Comments

The structure was studied by Yamaguchi (#1). The

lattice parameters change depending upon quenching

temperature, with "a", "c", and "V" Increasing, and "b" decreasing, with increasing quench temperature (#2).

A tetragonal phase is reported (#3). Note a similar pattern for form A, in this publication.

A tetragonal phase has been reported (#3).

The mean temperature of data collection was 23. 7 "C.

Additional patterns

PDF card 20-691

Yamaguchi (#1,#1)

Zhdanov and Rusakov (#5)

References

#1. Yamaguchi, G. Dalnlppon Yogyo Kyokal Zasshi (J. Jpn. Ceram.

)

89

Assoc. ) (1917) 55,91.

#2. Wechsler, B.A. and Navrotsky, A. Geol. Soc. Am. Program Annu. MeetlngC 1982)

#3. Tanaka, Y. Bull. Chera. Soc. Jpn. (1911) 16,128.

#1. Yamaguchi, G. Bull. Chem. Soc. Jpn. (1955) 26,201.

#5. Zhdanov, G.S. and Rusakov, A. A. Dokl. Akad. Nauk SSSR(1952) 82,901.

d(A) jrel hkl 2e(°)

1 .998 23 0 2 0 17 .730

1 .868 21 2 0 0 18.210

1.373 8 2 1 0 20.293

3.193 100 1 0 1 25.179

2.861 9 1 2 1 31 .210

2. 718 72 2 3 0 32.552

2.150 15 3 0 1 36 .652 2.133 1

0 0 36 .923

2. 11 3 11 3 1 37 .238 2.380 1L 3 1 1 37.765

2.361 3 1 1 0 30.077

2.221 17 2 0 10. 536 2.201 1

3 2 1 10.971

2. 187 21 1 2 0 11 .237 2.033 2 1 1 1 11.521

1 .9718 1

3 3 1 15.918

1 .9610 21 1 3 0 16 . 1 81

1 .8715 29 0 0 2 18.61

1 .8510 20 2 5 0 19. 183

1 .7199 1

3 1 1 52.233

1 .7157 10 2 0 2 52.368

1 .7358 1 1 5 1 52 .690

1 .7258 2 5 0 1 53.020

1 .7210 2 2 1 2 53.177

1 .7008 3 5 1 1 53.860

1 .6670 11 0 6 0 55 . 015

1 .6191 1 2 2 2 55 .682

1 .6323 21 5 2 1 56.318

1 .621

2 6 0 0 56.711

1 .6000 5 6 1 0 57.560

1 .5771 1 2 6 0 58.161

1 .5197 18 3 5 1 59.611

1 .5170 28 2 3 2 59.728

1.5330 25 5 3 1 60.330

1 .5017 7 1 6 1 61 .583

1 .1826 5 1 0 2 62.607

1 .1672 1L 1 1 2 63.338

1 .1583 5 6 3 0 63.770

1 .1321 5 2 1 2 65.065

1 .1222 12 1 2 2 65.587

1.3785 5 3 6 1 67.916

1 .3752 3 1 6 0 68.132

1 .3713 3 2 7 0 68.319

1 .3550 1

1 3 2 69.289

1 .3228 1 1 7 1 71 .231
Magnesiua Titanlun Oxide, HgTi20^, fora B (continued)

d(A) jrel hkl 2e(»)

1.3157 6 2 5 2 71 .6714 1.3073 1 5 5 1 72.202

1 .3029 1 7 0 1 72.1484

1 .2919 5 7 1 1 73.2014

1 .2606 9 7 2 1 75.331

1 .2505 1 0 8 0 76.0147

1.24146 9 0 6 2 76.1473

1 .2376 1 0 3 76.987

1 .23lt 3 3 7 1 77.218

1 .22511 1L 6 0 2 77.895

1 .2160 3 8 0 0+ 78.610

1.2133 3 7 3 1 78.822

1 .2062 2 2 6 2 79.380

1 .2013 1L 1 2 3 79.765

1 .1815 1 8 2 0 81.376

1 .161J3 1 3 0 3 82.8145

1 . 1 626 1 6 6 0 82.995

1 .1602 2 1 3 3 83.202

1 .1551 1 7 H 1 83.628

1 .15011 l» 6 3 2 814.076

^

90
Manganese Boride, MnB2

Synonym

Manganese diboride

CAS registry no. 12228-50-1

Sample

The sample was obtained from CERAC, Inc., Milwaukee,

WI.

Color

Dark olive

Symmetry classifications

Crystal System Hexagonal

Space Group P5/mmm (191) Pearson Symbol hP3

Data collection and analysis parameters

Radiation

Wavelength

26 Standard

Scanned to

CuKa^

1 . 5^405981 W

5.0° 26

±2

d(A) jPel hkl 2e(°)

3.038 25 0 0 1 29. 380 2.606 76 1 0 0 31.392

1 .9782 100 1 0 1 15.831

1 .5186 10 0 0 2 60.959

1 .5018 22 1 1 0 61 .579

1 .3*182 9 1 1 1 69.691 1.3119 1

1 0 2 71 .909

1 .3031 6 2 0 0 72.172

1 .1975 13 2 0 1 80.066

1 .0688 1

1 1 2 92.227

0.9887 2 0 2 102.351

0.9851 6 2

1

1 nu 102.886

0.9it35 7 1 0 3 109.155

0.9370 12 2 1 1 1 1 0.592

u . o uo uu 0J 0 0

0.83979 3 1 1 3 133.055

0.83513 3 3 0 1 131.519

0.82626 6 2 1 2 137.585

0.79939 3 2 0 3 1 18.991

Crystallographic constants of this sample

a = 3.00907 (12) A

c = 3.0367 (2)

c/a = 1 .0092

V 23.81 a3

Z = 1 Density (calc.) 5.339 g/cm^

Figures of merit

F^Q = 86.5(.011

M^g = 298.6

20)

Comments

The structure was determined by Aronsson and

Engstrom (#1).

It contained unidentified impurities with lines at 2.951, 2.135 2.139, 2.013, 1.960, 1.769, 1.285,

1.279, of which 2.135 and 2.139 were the strongest

and had relative intensities of 11. The mean temperature of data collection was 23.1°C.

Additional patterns

PDF card 12-115

Reference

#1. Aronsson, B. and Engstrom, I. Acta Chem. Scand,(1960) 11,1103.

91
Mangcuiese Silicate, Mn2S10j|

Mineral name #3. Santoro, R.P. et al. Tephroite, syn J. Phys. Chem. SoHds(1966) 27,655.

Olivine Group

Olivine Subgroup

CAS registry no. 13568-32-6

Sample

The ... ^ in a 2:1 molar ratio and heating at 1050^0 and 120000

in a controlled atmosphere with partial pressure of

"sample was prepared by blending MnCO, and Si02

a 2:1 molar ratio and heating at 1050'C and 120C

oxygen less than or equal to 10

Color

atm.

Light gray

Symmetry classifications

Crystal System Orthornombic

Space Group Pmnb (62) Pearson Symbol oP28

Data collection and analysis parameters

Radiation

Wavelength

26 Standards

Scanned to

CuKa^ 1.5405981 A FP W

k.0° 26

+2

Crystallographic constants of this sample

a = 6.2585 (3) A

b = 10.6039 (6) •

; c = il.9030 (2)

a/b = 0.5902

c/b = 0.4624

V = 325.39 a3

Z = 4 Density (calc.) = 4.123 g/cm^

Figures of merit

F3Q = 162. 3( .0044, 42)

'20 = 154.3

Comments

Isostructural with the olivine group of compounds,

such as, Y-CagSiOij and FejSiOij (#1).

A refined structure of Fe2Si0j^, fayalite, has been

reported by Hanke (#2).

The mean temperature of data collection was 22.6°C.

Additional patterns

PDF card 19-788

O'Daniel and Tscheischwili (#1) Santoro et al . (#3)

Ref erences

#1. O'Daniel, H. and Tscheischwili, L. Z. Kristallogr.(1944) 105,273.

#2. Hanke, K. Neues Jahrb. Mineral., Monatsh. (1963) 8,192,

d(A) jrel hkl 2e( 0)

5.305 9 0 2 0 16.698

4.453 8 0 1 1 19.924

4.047 12 1 2 0 21 .946 3.860 9 1 0 1 23.020

3.627 50 1 1 1 24 .523

3.599 10 0 2 1 24.71

4

3.1298 12 2 0 0 28.496

2.8668 92 0 3 1 31 .173 2.6946 30 2 2 0 33.221 2.6510 1

1

0 4 0 33.784

2.6066 69 1 3 1 34.377

2.5597 100 2 1 1 35.027

2.4516 19 0 0 2 36.626

2.4410 17 1 4 0 36.790

2. 3890 8 0 1 2 37.621

2.3622 17 2 2 1 38.064

2.3321 16 0 4 1 38.574

2.231

4

10 1 1 2 40.390

2.1 1 38 8 2 3 1 42.743

2.0962 4 1 2 2 43 . 1 20

2.0226 4 2 4 0 44.772

1 .9463 5 0 5 1 46.628

1 .9191 1 3 0 1 47.330

1 .8890 12 3 1 1 48.1 31

1 .8587 8 1 5 1 48.967

1 .8135 72 2 2 2 50.270

1 .7999 27 0 4 2 50.678

1 .7300 1 4 1 4 2 52.881

1 .7009 16 1 6 0 53.856

1 .6871 20 3 3 1 54 . 334

1 .6530 17 2 5 1 55.551

1 .6395 9 3 4 0 56.047

1 .6155 6 0 1 3 56.955

1 .5718 6 3 1 2 58.693

1 . 5650 4 0 0 S8 973

1 .5540 6 1 5 2 59.431

1 .5390 27 2 6 0 60.067

1 .5153 2 1 2 3 61 .106

1 .5007 1 4 2 0 61 .767

1 .4836 6 0 3 3 62,560

1 .4756 1 4 1 1 62.937

1 .4476 15 0 7 1 64.299

1 .4437 15 1 3 3 64.493

1 .4355 12 2 1 3+ 64.908

1 .4229 1 3 5 1 65.550

1 .3976 1

1

2 2 3+ 66.895

1 .3910 4 0 4 3 67.250

1 .3736 14 4 3 1 68.222

1 .3629 3 3 4 2 68.833

1 .3583 4 1 4 3 69.100

continued

92
Manganese Silicate, Mn2S10j| (continued)

av A; rrel hkl

7 6 0 07 • D f M c c. Q

3 f U • 1 £7

1 .3190 7 4 AV £ 71 .463

1 .3089 1 4 I C 72.104

1 • i\Ji^ 0 C

c.0

0c ( c

03 6 1 1 c . 0 1 1

1 Li

1

1 A0

nU

1 .2770 4 3 1 74.201 1.2715 4 3

c5 74.577

0 u U 77 ft7n

c.

II 5 1 7A 'a'an

C. u

7fl lie

f 0 • H*t!3

1 .2127 1 5

r\U

1

1 78.870

1 .2091 6 3 i 79.149

C i

1 1I 70 IIOI

( 7 • *t7 1

1

1 • 1 qAo 1 70c Q 0c. 5 3 AnOU 1 7 3 •1(3

1 c. ( c. An

1 .1843 IL 2

Q0 1 81.146

1 .1809 10 4

II d. 81 .431

1 1 Afin 1.1 oou 3 U 0 Oil . oyo

1.15 ( 5U J 4 3 03 .

1 1 liTm 1 . 1 M ( Ul ( 3 1 All 077

1 .13457 1 2 1 4 85.521

1 .13214 1 5

II *» 85.749

1 .12371 3 4 1 3 86.549

'1 1 1 C T il 00 C. 2 4 A7 "iOO

1 .11264 8 0 4 4 87.628

1 .11083 7 0 7 3 87.807

1 .10294 IL 5 4 1 88.598

1 .09530 IL 1 4 4 89.381

1 .09251 1 2 8 2 89.671

93
Manganese Sulfate, MnSOj,

Synonym

jrel d(fl) hkl 2e( 0')

4. 404 20 0

1

1 11 20 . 1 49 4.020 18 0

0c. U 22.092

3. 704 72 1 1

1 11 24.005

^6 1 0c ?R 67^

2 70^^ 1 00 2 \ JJ .III? lis

Th© 33.mpl6 was obtained from the J» T. Baker

PVipm 1 1 Pn Ph 1 T 1 1 n^hiir*ff N.T T1" wa hpa f pfl Y n 2 6?^ 29 0

r\

\i p 34 .026

^400 °r ovprn 1 ffht 2. 3885 38 0

13J

1

1 2.2025 2 0 p p 2.0961 5 1 C, p 43.122

Color 2.0869 1

8

2

r\ p Ijo opp

1 Cl X ^ K/^ili* 2.01 03 q 0 uM AU 45.062

1 ^ 931)2 5

•3J C. u US fift7 nunc i^ijr ^^xut^oxxxv^Oii^xv^iii^ 1 . 9592 5 2 J

11 46 ^0'^

1 , 8521 20 2 p UQ 1 Rlt

11 7^'?n

.

1 1 \ 2 1) Q cp 7flp PpAr*^rin Svmhril nfpAl

1 711? 1

0

1) n (J s'? sn7

1 .6633 1| 1 1 •3 55.176

nAl"fl oftl 1 pp^ 1 on And AnAlv^i^ DArAmptpr*^ 1 .6495 1) •3 J

1

1 55.679

RAfi i At" i nn CmKci^ 1 S976 3 0 p S7 fiSil WavpI pnff^h 1 *SilOSQ8l fl 1 .5946 3 14 1

1 11 S7 771

^pAnnpri Yn U 0** 2

A

1 .5748 5 1| 2 0 58.570

od'"®-'-) +1 ' * J J J { J 1

11 p SQ ?'?7

1 .5382 5 0

c 1

1 60.101

1 .5328 7 2

1

1 J 60.337

r*i^ vqI* a 1 1 nuT^A rih 1 r> r*nn Qt'Anl'Q nf ("IiIq ^Amn 1 p 1 SOQQ 1 1 c

J

1

I 61 758

1 . 4684 7 0

3 3 6'^ ?7Q

1 , 41478 1 c; 2 1) 2 64.286

1 . 4360 1 J 64.879

a/b = 0 8512 1 . 4345 3 J| p 64.955

c/b = 0 6547 1 . 4031 2 2

c

J

1

1 66.596

U = ?AQ 7Q fl3 1 9Q1 1 7 4

0 1

1 67 piifi 2 = 1) 1 0 1 1) p cp 69 526

1 . 3400 1 L 0 D fl 70(U.I1 761

u

1 . 31 60 •3J 0 u aM 71 6S'^

1 . 3084 3 h P 72.1 34

r i^ui xso Kji iiici J. If

1 ?7'ill 2

3J 5 1 7il ^1 1

1 Li U

ll *( nf. n5'3

1 .2478 1L 2 0 U 76.243

1 .2349 1L 3 3 3 77.185

1

)

c.

llM 77 SI s

An orthorhombic 3*"MnS0i| has been reported. The oi^S 1 Li h

1 i 7A QAfi X/"an5I OPula v« lUil 13 r cpor Lc;U UCUUi du HJO ^ Oil 1 1 Qtlli 1 I

1 u 0 5 2 fin Ri 7 hPA^^nff AnH At" "^Pft^^f nn prinlina ( it^^ 1 1 859 1 L 0

c

J

03 81 .015

TVitt moan ^Amrtoi^ahiir'O nf* Haha nnllonVinn u3Q ?1I Q**r* 1 lie lUcdi 1 L^uipt;! ctuuic; \jI UdUct dJXXt;(^ox<Jii wdO c m • 7 \^ m 1 . 1 766 1 L 1 6 2 81 7Q1J

1 . 1 679 1 L 14 4 2 82.537

AJditional patterns 1 .1628 1L 5 2 2 82.977

PDF card 11-88 1 .1439 1 4 5 1 84.661

1 .1143 2 4 3 3 87.466

1 .1045 1 6 1 1 88.446

References 1 .1012 1 0 4 4 88.777

#1 . Will, G. et al. Acta Cry3tallogr.(1965) 19,854. 1 .0968 1 3 2 4 89.221

#2. Kirfel, A. and Will, G. High Temp. High PressuresC 1 974 ) 6,525.
Molybdenum Carbide, a-MOpC

CAS registry no.

1 2069-89-5

u V ii / hkl

2 .608 20 l 0 0 3^ • J J J Thp *5;imn 1 p ij;^ oh t" ^i i n f^ti f rrim C FR flP Tnr* Mllw^^iil^pp 2 . JU ( i~\> 0

0c. 'XI Q7Q J 1 * y f y WI. It contained a small percent of MoC. 2 .285 100 1 1

1 39.393

1 .7533 20 1 0 2 52.121

]

1 7 1 1 0 u 1 . JC.^

0.1-0.2 Fe, Ni, Si 1 17 1 0 3 69.567

0.05-0.1 Al, As, Cr, Cu, Mg, Mn, Ti 1 .3045 2 2 0 0 72.386

0.01-0.1 V 1 - 2705 15 1 1 2 71 .617 0.001 Sn 1 .2580 lO 2 0 1 75.515

0.0005-0.005 Ag, Cd 1 .1840 3 0 0 H 81 . 172

1 .1123 3 2 0 2 8I4.8OI Color 1 .0779 2 1 0 J* 91 .222 Black 1 .0056 3 2 0 3 99.992

Symmetry classifications

Crystal System Hexagonal

Space Group PGo/mmc (191) Pearson Symbol hP3 Structure Type Isostructural with WgC (y/1)

Data collection and analysis parameters

Radiation CuKa-|

Wavelength 1.5105981 A 26 Standard Si Scanned to 5.0' od'^^l) ±2 2e

Crystallographic constants of this sample

a = 3.0121 (1) A

c = 1.7352 (7)

c/a = 1 .5719

V = 37.21 A^

Z = 1 Density (calc.) = 9.098 g/cm^

Figures of merit

F^3 = 78. 5(. 0127, 13) M.o = 222.3

Comments

An orthorhombic distortion of this form was reported

by Christensen (/^2)

.

A cubic form of MOgC was formed at high CO partial

pressure by Lander and Germer (#3)-

The mean temperature of data collection was 23.6°C.

References

#1. Lux, H. and Ignatowiez, A. Chem. Ber.(1966) 101 ,809.

#2. Christensen, A. J. Cryst. Growth(1976) 33,58.

#3. Lander, J.J. and Germer, L.H. Trans. Am. Inst. Min. Metall. Pet. Eng. (1918)

175,618.

95
Molybdenum Silicide, MoSi

Synonym

Molybdenum disillcide

d(A) J PG J. hkl 29(0)

Sample 3.923 31 0 0 2 22.647

The sample was obtained from Aesar Division of 2.967 60 1 0 1 30.097

Johnson Matthey , Inc., Seabrook, NH. 2.2661 73 1 1 0 39.745

2.026H 100 1 0 3 44.684

1 .9620 23 1 1 2+ 46.234

Color

Gray 1 .6028 21 2 0 0 57.448

1 . 1*832 13 2 0 2+ 62.578

1 .1098 18 2 1 1 66.241 Symmetry classifi cations 1 .307'* 5 0 0 6 72.195

Crystal System Tetragonal 1 .2570 33 2 1 3 75.587

Space Group lH/mm (139) Pearson Symbol tl6 1 .241

1

3 2 0 4 76.730

Structure Type C11 , 1 .1324 17 1 1 6 85.728

1 .0885 2 2 2 2 90.095

1 .0584 8 3 0 1 93.399

Data collection and analysis parameters 1 .0131 14 2 0 6 98.989

Radiation CuKa,

Wavelength 1. 5^05981 A 0.9889 6 3 0 3 102.329

29 Standard Si 0.9813 5 3 1 2+ 103.441 Scanned to 5.00 26 0.90025 3 3 1 4 117.663

oCI-^el) ±1

Crystallographic constants of this sample

a = 3.2047 (2) A

c = 7.8449 (8)

c/a = 2.4479

V = 80.57 a3

1 = 2 Density (calc.) ° 6.270 g/cm^

Figures of merit

Fl8 ° 85. 9(. 0075, 28)

Ml8 = 223.3

Comments

The structure was determined by Zachariasen {^^^). A hexagonal, CrSi^-type is reported to exist below

800»C (#2).

The temperature of data collection was approximately

25.0»C.

Additional patterns

PDF card 6-681 Kieffer and Cerivenka (#3)

Nowotny et al. (#4)

References

#1. Zachariasen, W.H.

Z. Phys. Chem.(1927) 128.39.

#2. Aubry, J. et al.

C. R. Hebd. Seances Acad. Sci.(1965)

261 ,2665.

#3. Kieffer, R. and Cerivenka, E.

Z. Metallkd.(1952) 43,101.

#4. Nowotny, H. et al. Monatsh. Chem.(1952) 83,1243.

96
Niobium Borlde, e-NbB2

Synonym

Niobium diboride

CAS registry no. 12207-29-3

Sample

The sample was obtained from Apache Chemicals, Inc. Seward, IL. It contained a trace of NbB.

Color

Olive gray

Symmetry classifications

Crystal System Hexagonal

Space Group P5/mmm (191) Pearson Symbol hP3

Data collection and analysis parameters

Radiation

Wavelength

26 Standard

Scanned to

CuKa^

1 .5i)0598l

Ag

k.O" 29

±1J

d(A) jrel hkl 29(0)

3.271 33 0 0 1 27 .214

2

69^ 79 1 0 0

•3 -3 000 ii • '^55 0 r\ Q aQ 1 uu 1

1 0 1

1 . D3Db Q 0 0 2

1 .5553 23 1 1 0 59.374

1^052 20 1 1 1 DD . too

1 . 399^) 1 0

1 0 1 0 2 DO. fJO

1 .3^72 1 0 2 0 0 69 . 750

1 .2*159 1 7 2 0 1 0 Q n

( D . JOU

1 .1279 12 1 1 2 86.148

1 .0404 5 2 0 2

Cic con 95 . 5^:9

1 . 01 85 5 2 1 0 98 . 285

1 .0117 3 1 u 3 an 17)1 99.1 0,9724 16 2 1 1 104.770

0.89816 3 3 0 0 118.105

0.89341 2 1 1 3 119.129

0.86617 7 3 0 1 125.576

0.86478 10 2 1 2 125.935

0.84804 3 2 0 3 130.552

Crystallographic constants of this sample

a = 3.11133 (13) A

c = 3.2743 (2)

c/a = 1 .0524

V = 27.45 a3

Z = 1 Density (calc.) 6.928 g/cra3

Figures of merit

^19

= 120. 2( .0079,

= 341 .1 20)

Comments

The structure was determined by Norton et al. (#1).

The temperature of data collection was approximately

25.0°C.

Additional patterns

PDF card 8-120

Reference

#1 . Norton, J.T. et al. Trans. Am. Inst. Min. Metall. Pet. Eng. (1949)

185,749.

97

(
Potassium Calcium Hydrogen Phosphate, K^CaH(POj,)

Synonym

Potassium calcium hydrogen orthophosphate

d(A) jrel hkl 26 (°)

Sample 7.42 9 0 0 1 11 .921 The sample was made by adding 25 ml of a .3 molar 4.960 1 1 1 0 17.870

solution of calcium acetate to a solution containing 4.249 7 -2 0 1 20.889

57 grams of K-HPOh and 5 grams of KOH in 72 ml of 4.193 10 -1 1 1 21 .170 3.978 1L 2 0 1 22.333

3.707 12 0 0 2 23.989

Color 3.070 33 -2 0 2 29.063

Colorless 3.021 13 -1 1 2 29.549

2.917 45 1 1 2 30.621 2.867 99 0 2 0+ 31 .174 Symmltry classifications

Crystal System Monoclinic 2.850 100 3 1 0 31 .362 Space Group C2/m (12) 2.470 24 0 0 3 36.336 Pearson Symbol mC30 2.390 5 -4 0 1 37.599

2.375 3 -2 2 1 37.843

2.326 10 2 2 1 38.686 Data collection and analysis parameters

Radiation CuKa^ 2.289 3 4 0 1 39.338

Wavelength 1,5^405981 A 2.244 1L -1 1 3 40.161

29 Standard Si 2.1801 6 1 1 3 41 .382 Scanned to 5.0° 26 2.1482 1 2 0 3 42.026

od"^^!) ±2

- 2.0949 56 -2 2 2 43.147

2.0258 12 2 2 2 44.697

Crystallographic constants of this sample 1 .9862 13 4 0 2 45.639

a = 9.8826 (17) A 1 ,9277 1 -3 1 3 47.107

b = 5.7352 (8) 1 .8712 3 0 2 3 48.618

c = 7.1307 (7) 1 .8526 7 0 0 4 49.139

e = 94 . 1 42 ( 1 2 ) 0

1 .8116 5 3 1 3+ 50.326

a/b = 1 .7231 1 .7894 2 4 2 1 50.997

c/b = 1 .2956 1 .7832 1 -2 2 3 51 .187

V = 420.07 a3

1 .7772 1 -2 0 4 51 .371

1 .7563 1 -1 1 4 52.027

Z = 2 Density (calc.) = 2.754 g/cm^ 1 .7133 9 -5 1 2 53.437

1 .6837 2 -1 3 2 54.452

1.6654 7 1 3 2 55.102

Figures of merit 1 .6523 11 3 3 0 55.574

FoQ = 60, 5(. 0095, 52) 1 .6332 5 4 2 2 56.281

Mof, = 47.5

1.5998 3 -3 1 4+ 57.567

1 .5562 7 0 2 59.337 Comments 1.5353 3 -4 0 4 60.227

The structure of KoCa(P0ij)2 was determined by Grenier 1 .5312 1 -4 2 3 60.405

et al. (#1 )

.

1 .5106 5 -2 2 4+ 61 .318 The mean temperature of data collection was 24.40C.

1 .4823 2 0 0 5 62.618

1 .4586 3 2 2 4 63.756

Additional patterns 1.4487 1 -2 0 5 64.241 PDF card 22-1218 1.4344 8 -1 1 5 64.961

Majling et al. (#2) 1 .4254 9 6 2 0 65.422

1 .4157 1 -6 0 3 65.926

References 1 .4061 1 1 1 5 66.436

#1. Grenier, J.-C, et al. 1.3583 2 -2 4 1 69.096

Bull. Soc. Fr. Mineral. Cristallogr. (1969) 1.3538 1 -4 2 4 69.362

92,30. 1 .3514 1 3 3 3 69.499

#2. Majling, J. et al.; (1979)

Calculated Powder Diffraction Patterns for 1 .3499 1 -3 1 5 69.590

Anhydrous Phosphates (VEDA, Bratislava,

Czechoslovakia)

.

98
Potassium Copper Sulfate Hydrate, K2Cu(S0]|)2*6H20

Mineral name Cyanochroite , syn Plcromerlte Group d(A) jrel hkl 26 f " )

7. 120 1L 1 1 0 12.422 CAS registry no. 6. 063 1

0 2 0 14.598

13587-29-6 5. 971 4 0 0 1 14.825

5. 361 11 0 1 1 16.523

5. 113 7

-1 1 1 17.329

Sample

The sample was made by evaporation at room i). 991 5 1 2 0 17.758

temperature of a 1:1 molar aqueous solution of i). 398 18 2 0 0 20.176

and CuSOi,. H. 25'J 31 0 2 1 20.867

I), 1 79 90 1 1 1 21 .245

H. 132 22 2 1 0+ 21 .488 Color

Brilliant greenish blue H. 057 79 -2 0 1 21 .889

3. 3 -2 1 1 23.093

3. 673 100 1 3 0 24.215

Symmetry classifications 3. 589 10 1 2 1 24.785

Crystal System Monoclinic 3. 559 11 2 2 0 24.999

Space Group P2,/a (TJ) Pearson Symbol mPo2 3. 3^8 8 0 3 1 26.607 Structure Type A Tutton salt 3. 281 21 -1 3 1 27.156

3. 1 82 (Ld. d 0 1 do . \jdd 3. 075 19 2 1 1 29.015

Data collection and analysis parameters 3. 029 18 0 4 0 29.461 Radiation CuKa^ Wavelength 1.5'405981 A 2. 993 39 1 3 1 29.830

26 Standards FP Ag 2, 975 65 -1 1 2+ 30.013

ocanned to o.v" 2. 899 1 L 0 1 2 30 . 821 od-^^l) ±3 2. 864 13 1 4 0 31 .202

2. 849 17 3 1 0 31 .378

Crystallographic constants of this sample 2, 816 42 2 2 1 + 31 .751 a = 9.0800 (U) A 2. 738 18 -1 2 2 32.685

b = 12.123 (2) 2. 669 6 -1 4 1 33.544

c = 6.161J (1) 2. 644 13 -3 2 1 33.882

B = lO^J-ifill (17)° 2. 555 4 -2 2 2 35.093

a/b = 0.7^90 2. 505 8 1 4 1 35.816

c/b = 0.5085 2. 497 17 2 4 0 35.936

2. 445 d

_ 1

1 3 2 . f >iU V = 657.08 A^ 2. 3769 45 -3 3 1 37.820

Z = 2 2. 3377 2 1 5 0 38.479

Density (calc.) = 2.23t g/cm^

2. 2533 7 -4 0 1 39.980

2. 2463 12 0 5 1 40.109

Figures of merit 2. 2150 c _ Jl 1 1 . / U

F,r, = 89. 0(. 0080, ^2) 2. 1934 31 2 4 1 41 . 120

= 49.5 2. 1626 1 4 1 0 41 .732

2. 1264 15 0 4 2 42.478 Comments 2. 1060 4 3 4 0 42.910

The structure of a Tutton salt, (NHj,)2Mg(S0i,)2* 6H2O, 2. 0809 7 -2 5 1

)i -» Jl c )l was determined by Margulis and Templeton (#1). 2. 0667 28 4 2 0+ 43.768

The mean temperature of data collection was 23. 3''C. 2.0109 3 -2 0 3 45.048

1 . 9842 15 -2 1 3 45.688

References 1 .9680 2 -4 3 1 + 46.084

#1. Margulis, T.N. and Templeton, D.H. 1 . 9639 1 0 1 3 46.186

Z. Kristallogr . , Kristallgeom. , Kristallphys.

19228 5 -4 2 2 47.234

Kristallchem. (1962) 117, 33^. 1

9133 4 0 6 1 + 47.483

1 . 8884 5 -3 4 2 48.148

18832 6 3 4 1 48.288

1 . 8676 8 3 5 0 48.717

1 . 8556 9 -3 1 3 49.053

1 . 8301 9

-1 3 3 49.782

continued

99
Potassium Copper Sulfate Hydrate, K2Cu(S0||)2«6H20 (continued)

c\(\ A)n J hkl 28f C D

0 ^ V /

1 .8090 7 6 1 50.406

1 .8001 6 -2 3 3 50.672

1 .7941 7 -3 2 3+ 50.852

1 .7791 9 ^ 4 0 51 .312

1 .7633 1 1 2 3 51 .805

1 .741

2 5 1 0 52.518

1 .7102 2 -3 5 2 53.540

1 .7063 2 2 6 1 53.674

1 .6973 2 -5 1 2+ 53.981

inn
Potassium Hydrogen Phosphate, KH2PO],

Mineral name #5. Hendricks, S. B. Archerlte, syn Am. J. Sol. (1927) r4, 269.

Synonym

Potassium dihydrogen phosphate

Monobasic potassium phosphate d(A) jrel hkl 29( °)

5.086 14 1 0 1 17.422

Sample 3.724 100 2 0 0 23.874

The sample was obtained from Allied Chemical Corp., 3.008 14 2 1 1 29 .674 Morrlstown, NJ. 2.908 83 1 1 2 30.721 2.635 23 2 2 0 33.995

Color 2.547 8 2 0 2 35.21

4

Colorless 2.357 5 3 1 0 38.143

2.340 15 3 0 1 38.439

2.218 5 1 0 3 40.636

Symmetry classifications 1 .9821 14 3 2 1 45.739

Crystal System Tetragonal

Space Group PTZd (122) 1 .9532 51 3 1 2 46.454 Pearson Symbol tI32 1 .9064 4 2 1 3 47 .664 Structure Type Blphosphammlte 1 .8630 2 4 0 0 48.845

1 .7498 1 4 1 1 52.237

1 .6981 1 3 0 3 53 .954 Data collection and analysis parameters

Radiation CuKa^ 1 .6671 10 4 2 0 55.041 Wavelength I.S'iOSQSl A 1.5795 8 2 0 4 58.377

26 Standard Si 1 .5686 9 3 2 58.821 Scanned to 5.0° 26 1 .5449 5 3 2 3 59.81

6

od"^®-^) ±2 1 .5037 1L 4 2 2 61 .628

1 .4614 2 5 1 0 63.620

Crystallographlc constants of this sample 1 .4579 3 4 3 1 63.791

a = 7.4532 (3) A 1 .4542 7 2 2 4 63.972

c = 6. 97^)2 (5) 1 .4267 1L 4 1 3 65.354

1 .4014 1 3 1 4 66.689

o/a = 0.9357

V = 387. ^42 A^

1 .3707 2 1 0 5 68.385

1 .3578 1L 5 2 1 69.128

Z = H 1 .3480 7 5 1 2 69 .700 Density (calc.) = 2.333 g/cm^ 1 .31 77 3 4 4 0 71 .548

1 .2868 1 2 1 5 73.544

Figures of merit 1 .2779 2 5 3 0 74.137

F3Q = 96. 0(. 0098, 32) 1 .2734 9 4 0 4 74.449

M20 = 110.8 1 .2546 1 4

•3 _j 75.756

1 .2421 2 6 0 0 76.655

1 .2047 6 4 2 4 79.493 Comments

The structure was determined by West (#1). 1 .2002 8 5 3 2 79.855

An orthorhomblc phase is reported by Frazer and 1 .1783 5 6 2 0 81 .648 Pepinsky (#2) and Ubbelohde and Woodward (#3). 1 .1703 1 6 0 2 82.329

The mean temperature of data collection was 2h.3°C, 1 .1562 1L 3 2 5 83.557

1.1349 2 1 1 6 85.485

Additional patterns 1 .1202 1 5 1 4 86.892

PDF card 31-1030, Swanson, H. E. Fuyat, R., 1 .0973 1L 6 3 1 89.175

and Ugrinlc, G. (1954). 1 .0513 1 4 4 4 94 .222 Natl. Bur. Stand. (U. S.) Circ. 539, 3. 69. 1 .0425 4 3 1 6 95.275

Hanawalt et al. (#4), Hendricks (#5) 1 .0336 2 6 4 0 96.358

References 1 .01 18 4 6 0 4 99.157

#1. West, J. 1 .0090 7 7 1 2 99.536

Z. Kr istallogr. , Kristallgeom. , Kr istallphys.

,

1 .0023 1L 6 3 3 100.449

Kristallchem. (1930) 74, 306. 0.9909 1L 6 4 2 102.045

#2. Frazer, B. and Pepinsky, R. 0.9765 2 6 2 4 104.156 Acta Crystallogr. , Sect. A(1953) 1, 273.

#3. Ubbelohde, A. R. and Woodward, I. 0.9694 1 3 3 6 105.234

Proc. R. Soc. London, Ser. A(1947) A188, 358. 0.9422 2 7 3 2 109.680

#4. Hanawalt, J. D. et al. 0.9317 1 8 0 0 1 1 1 .541 Ind. Eng. Chem., Anal. Ed. (1938) 10, 457. 0.90977 2 5 1 6 1 15.708

0.90382 2 8 2 0 116.918

101
PotassluB Magnesium Phosphate Hydrate, KMgP0j|«6H20

Synonym

Potassium magnesium orthophosphate hydrate

d(A) jrel hkl 29(0)

Sample 5.846 10 1 1 0 15.142

The sample was prepared by the method of Bassett and 5.551 25 0 2 0 15.952

Bedwell (#1): 3 grams of MgCl2 in about 50 ml of HgO 5.390 18 0 1 1 16.434 were added to a solution of 50 grams of K2HP0|j in . 000 1

7

1 0 1 H2O. The total volume was diluted to 150 ml. The 4.241 100 1 1 1 20.932

resultant precipitate crystallized after 3 hours

standing at 55°C. 4.123 60 0 2 1 21 .538

3.541 6 1 2 1 25.126

3.436 20 2 0 0 25.909

Color 3.258 39 1 3 0 27.353

Colorless 3.172 6 0 3 1 28.109

3.081 3 0 0 2 28.959

Symmetry classifications 3.004 7 2 0 1 29.718

Crystal System Orthorhombic 2.969 18 0 1 2 30.072

Space Group Pm2^n (31) 2.923 16 2 2 0 30.554 Pearson Symbol oP50 2.899 64 2 1 1 30.814

Structure Type Struvite

2. 813 7 1 0 2 31.791 Data collection and analysis parameters 2.774 37 0 4 0 32.239

Radiation CuKa^ 2.726 10 1 1 2 32.83'* Wavelength 1.5^105981 A . 2.695 55 0 2 2 33.222

29 Standards SI FP

' 2.642 45 2 2 1 33.907

Scanned to 5.0° 29 •

" od''®!) ±2 2.531 6 0 4 1 35.437

2.509 8 1 2 2 35.766

2.3743 8 1 4 1 37.862

Crystallographic constants of this sample 2.3673 8 0 3 2 37.978

a = 6.8791 (10) A 2. 3318 12 2 3 1 38.580

b = 11 .1001 (12)

c = 6.1631 (6) 2.2946 1 2 0 2 39.230

2.2471 7 2 1 2+ 40.094

a/b = 0.6197 2.1593 2 2 4 0 41 .800 c/b = 0.5553 2.1199 5 2 2 2 42.615

V = 470.63 a3 2.0540 4 0 0 3 44.051

Z = 2 2.0386 6 2 4 1 44.402

Density (calc.) = 1.880 g/cm^ 2.0207 1 0 1 3 44.816

1 .9987 14 1 5 1 45.338

1 .9687 8 1 0 3 46.068

Figures of merit 1 .9503 18 2 3 2+ 46.528

F,n = 97. 7(. 0079, 39)

Mpo =73.6 1 .9268 7 0 2 3 47.128

1 .8561 6 1 2 3 49.040

1 .8503 2 0 6 0 49.205 Comments 1 .8398 4 3 0 2 49.503

The structure of KMgPoi,«6HoO was determined by Mathew 1 .8151 1L 3 1 2 50.222

and Schroeder (#2).

The mean temperature of data collection was 24.7 "C 1 .8007 1

1

0 5 2 50.652

1 .7960 10 0 3 3 50.794

Additional patterns 1 .7853 8 2 5 1 51 .120 PDF 20-685 1 .7640 2 0 3 51 .784

1 .7382 6 1 3 3 52.610

Reference

#1. Bassett, H. and Bedwell, W.L. 1 .7197 9 4 0 0 53.221

J. Chem. Soc.(1933) 877. 1 .7165 5 1 6 1 53.329

#2. Mathew, M. and Schroeder, L.W. 1 .6996 4 3 4 1 53.900 Acta Cry3tallogr.(1979) B35.11 .

' 1 .6815 2 2 2 3 54.530

1 .6473 2 3 3 2 55.760

1 .5855 6 0 6 2 58. 13*)

1 .5756 5 2 6 1 58.537

1 .5449 5 1 7 0+ 59.814

1 .4990 2 1 7 1 61 .844

1 .4901 4 1 1 4 62.256

continued

102
Potassiua Nagneslun Phosphate Hydrate, KMgP0j,«6H20 (continued)

d(A) jrel hkl 2e(»)

1 .4498 3 4 2 2 64.190

1 .4222 2 4 4 1 + 65.591

1 .4136 1L 3 3 3 66.039

1 .3930 2 1 3 4 67.145

1 .3872 2 0 8 0 67.462

1.3631 2 2 2 4 68.820

1 .3485 2 1 6 3 69.674

1 .3469 1 0 4 4 69.769

103
Potassiua Nickel Selenate Hydrate , K2m(SeO^)2'6H20

Synonym

Dipotassium nickel orthoselenate hexahydrate

Sample

The sample was prepared by dissolving stoichiometric

amounts of K2CO2, NiCO^, and H2Se0i^ in water and

letting the water evaporate at room temperature.

Color

Unground: strong green

Ground: very pale green

Symmetry classifications

Crystal System Monoclinic

Space Group P2,/a (14) Pearson Symbol mPD2

Structure Type A Tutton salt

Data collection and analysis parameters

Radiation

Wavelength

26 Standards

Scanned to

CuKa

1.5405981 A FP Ag

5.0° 29

±5

Crystallographlc constants of this sample

a = 9.1760 (9) A

b = 12.3695 (12)

c = 6.2545 (7)

B = 104.404 (9)°

a/b

c/b

0.7418

0.5056

V = 687.59 A^

Z = 2 Density (calc.) = 2.564 g/cm^

Figures of merit

FoQ = 90. 0(. 0083,

M^O = 49.3

Comments

40)

The structure of a Tutton salt, (NHi,)2Mg(SOi,)2*6H20, was determined by Margulis and Templeton (#1).

The mean temperature of data collection was 24.0°C.

References

#1. Margulis, T.N. and Templeton, D.H.

Z. Kristallogr ., Kr istallgeom. , Kristallphys.

Kristallchem. ( 1962) 117,334.

d(A) jrel hkl 2e(»)

7.219 9 1 1 0 12.250

0 . 1 00 }|'I U 2 0 1 4.301 6.061 1 0 0 1 14.602

5.443 27 0 1 1 16.272

5.079 10 1 2 0 17.445

4.446 22 2 0 0 19.955

oil r\U 2 1 4.236 87 1 1 1 20.956

4.197 63 -1 2 1 21 .149 4.106 80 -2 0 1 21 .625

3.896 12 -2 1 1 22.809

1

1 3 0 3-645 25 1 2 1 24.404

3.612 5 2 2 0 24.629

3.408 21 0 3 1 26.127

3.344 22 -1 3 1 26.636

c. { £. 0 1 3.118 31 2 1 1 28.607

3.093 28 0 4 0 28.844

3.043 31 1 3

1

1 29.323

3.029 54 0 0 2 29.461

/ 0

-11 1 2 C7 e jOi

2.943 3 0 1 2 30.346

2.908 12 -2 3 1 30.716

2.885 27 -3 1

\ 1 30.967

2.880 27 3 1 0 31 .028

c. • ODD ill 4 1 c. 2 1 + "3 1 S)Q'3 2.781 16 -2 1 2+ 32.155

2.721 4 0 2 2+ 32.889

2.672 12 3 2 0 33.516

2.612 3 1 1 2 34.308

i c. 2 2

"311 c:7n 2.550 8 1 4 1 35.171 2.538 1

1

2 4 0+ 35.337

2.485 8 -1 3 2 36.119

2.468 10 -2 4 1 36.366

0 U 3 2 OA 7 Q A 2.41

1

53 -3 3 1 37.270

2.387 6 3 1 1 37.659

2.3474 3 -2 3 2 38.313

2.2766 3 -4 0 1 39.554

2. 2546 3 2 0 2 39 .955 2.2325 35 2 4 1 40.369

2.2234 21 4 0 0 40.540

2.1952 3

-1 4 2 41 .085

2.1861 11 4 1 0 41 .264

2. 1 637 25 0 4 2 41 .711

2. 1409 9 -3 4 1 42.177

2.1183 2 -2 5 1 + 42.647

2. 1008 15 -3 3 2 43.020

2.0958 24 3 3 1 43.128

2.0910 24 4 2 0 43.232

2.0618 2 0 6 0 43.877

2.0515 2 -4 0 2 44.108

2.0197 14 0 0 3 44.841

continued

104
PotassluB Nickel Selenate Hydrate. K2Ni(SeO|,)2*6H20 (continued)

cl(A) jpel hkl 29(0)

2.0129 7 -2 1 3 44 999

0 AU 1 3+ 45 .499 1.97H3 1 -1 2 3 45 929

1 .9621 4 2 5 1 46 231 1.9H67 3 -4 2 2 46 619

1 .9392 6 -1 6 1 46 .810

1

1 . Q^7? 33 I C-) 1 5 2+ 46 .860

1 .9172 4 -3 4 2+ 47 380 1.9129 5 4 1 1 + 47 .492

1 .9003 10 -3 5 1 47 .826

1 .8811 16 -3 1 3 48 .339

c

J J 1 2+ 48 541

1 .8614 3

-1 3 3 48 .890

1 .8426 9 -2 6 1 49 422

1 .8370 7 -4 3 2 49 583

1 .8329 6 -4 4 1 49 702

1 ftP7Q ao c 3 3 49 847

1 .8224 7 2 4 2 50 .008

1 .8134 14 -5 1 1 + 50 274

1 .8046 12 4 4 0 50 535

1 .7905 4 1 2 3 50 962

1 1

1 1 J 1 0 51 920

1 .7381 3 -3 5 2 52 614

1 .7329 3 1 7 0 52 784

1 .7292 3

-1 4 3+ 52 907

1 .7187 7

-1 6 2 53 254

\> D 1 2 53 354

1 .7084 8 5 2 0 53 603

1 .7040 12 1 3 3+ 53 751

1 .6922 5 3 6 0 54 157

1.6880 2 -1 7 1 54 302

O

C. -4 5 1 + 54 .745 1.6684 2 -5 2 2 54 995

1 .6600 3 -4 2 3 55 296 1.6526 4 4 5 0 55 565

1 .6452 6 1 7 1 55 835

1 A Ji 1 n 1 • 041 (J CD 4 1 55 993

1 .6315 5 1 6 2+ 56 346 1.6233 2 -2 7 1 56 657

1 .6108 2 4 0 2 57 137

1.5976 7 -5 3 2+ 57 652

1 .5882 1 5 1 1 58 028 1.5796 2 -4 5 2 58 374

1 .5755 2 -3 6 2 58 540

1.5643 2 0 5 3 58 998

1 .5563 5 -2 0 4 59 333 1.5491 4 2 7 1 59 .639

1 .5462 4 0 8 0+ 59 759

105
Potassium Nickel Sulfate Hydrate, K2N1(S0||)2*6H20

Sample

The sample was made by slow evaporation of a 1:1 molar aqueous solution of K2S0jj amd NiSOij.

Color

Strong bluish green

Symmetry classifications

Crystal System Monoclinic

Space Group P2,/a (14) Pearson Symbol mPo2 Structure Type A Tutton salt

Data collection and analysis parameters

Radiation

Wavelength

26 Standards

Scanned to

CuKa^

1 .5^05W A Ag FP 5.0" 26

±3

Crystallographlc constants of this sample

a^ 8.9984 (12) A b = 12.182 (2)

c - 6.1321 (8)

6 =• 105.051 (13)"

a/b

c/b

0.7387

0.5034

V = 649.12 a3

Z = 2 Density (calc.)

Figures of merit

2.236 g/cm3

3°

^20

85.1 (.0084, 42)

52.3

Comments

The structure of a Tutton salt (NHi()2Mg(S0ij)p"6H20, was determined by Margulis and Templeton (#l5.

The mean temperature of data collection was 24.1 "C.

Additional patterns

PDF card 13-193

References

#1. Margulis, T.N. and Templeton, D.H.

Z. Kristallogr . , Krlstallgeom. , Kristallphys.

Kristallchem.(1962) 117,334.

A f ft \ a( A) yrel hkl 26( °)

6.095 9 0 2 0 14.522

5.924 3 0 0 1 14.943

3 O^: / U 1 1 1 A Aofl 1 O.OiiO

0 1 1 1 1 7 . 350

C U U 20. 426

4,245 23 0 2 1 20.909

4.131 86 1 1 1 + 21 .493

H » U yc. d 1 U

01 7ni ^il • f Ul op U 1 dd . UUU

5 -2 1 1 23.179

3.678 100 1 3 0 24.177

3.563 9 1 2 1 24.973

3.33° ( U CD. 1 D<r ^ Qcrfl J • 0->U 1 n1 u U 3 1 3 • ^y<i 1 A1 0 3 1 ( . uoo

3.137 17 2 0 1 28.433

3.038 36 2 1 1 29.374

Oil U U d^ jU

\0d

0 A7Q ll U 1 ^31 "3 Jl ^ . 0 f D

ll 1 o1 .UoU

2,866 4 -2 3 1 31 .177 2.839 9 -3 1 1 31 .485

d 1 3

1 C\

\ u 31 • 1 U5

, 0 1 U

n U d

01 Do 1 0 7 AQ dd c. 0 1 ^ 1 3<;.U((J

2,739 19 -2 1 2 32.668

2.731 19 -1 2 2 32.771 d.o 1

0

0 1

ll 1 33.139

^ . D 3^ D 3 d \ oil nor\ ^4 . U^U

0 c c n

3 d *c d 3o. 1 0

1

2.495 7 2 4 0 35.961

2.481 8 2 3 1 36.177

2 . 442 1 -1 3 2 36.778

. 393 £0 1 <; d^ 3 f «t)'4y 2 . 369 ll ll "3 3 1 37.953

2.2528 6 0 5 1 39.988

2.2362 5 -4 0 1 + 40.298

2.1 993 1

1

-4 1 1 41 .005 2.1851 25 2 4 1 41 .263 2,1718 1 0 4 0 0 41 .549

2.161

1

1L 2 1 2 41 .763 2.1386 4 4 1 0 42.223

2.1 304 8 1 5 1 42.394

2.1 232 13 0 4 2 42.545

2.1 070 5 -3 4 1 42.888

2.0992 5 -4 2 1 + 43.056

2.0859 6 -2 5 1 43.344

2.0651 1

1

-2 4 2 + 43.803

2,0459 13 4 2 0 44.235

2.0185 1 -4 0 2 44.869

2.0042 3 -2 0 3 45.206

1 .9734 15 0 0 3 45.951

1 .9587 1 -4 3 1 46.316

1 .9369 1L -1 2 3 46.868

1 .9241 4 2 5 1 47.200

continued

106
Potassiua Nickel Sulfate Hydrate, K2Ni(S0^)2*6H20 (continued)

d( A) jP6hkl 26(°)

1 .9151 2 4 3 0 47.434

1 .9106 6 -1 6 1 47.552

1 .8876 6 0 1 + 48.170

1 .8707 6 3 4 1 + 48.631

1 .8660 7 4 1 1 48.764

1 .8516 2 -3 1 3 49.167

1 A'JflA 1 . 03OO c5 C 6 0

1 1 Q C 0 Q

1 .8246 1 -1 3 3+ 49.945

1 .8085 3 -4 3 2 50.419

1 .801H 7 1 1 3 50.541

1 .7970 4 -2 3 3 50.764

1 .7809 6 2 4 2 51 .256

107
Potassium Phosphate, KPO.

Synonym

Potassium metaphosphate

Potassium polyphosphate d(A) jrel hkl 2e(»)

in 1

1 u 0 1

ft 7nJj OdmpJ.€ 0 • cyo 70iy d u 1 c ollQ D . c.<\'-j 1 c d 0 1

1 A ft7B 1 C .0 jO

D . UDd 07 A

U 0 2

17 llQll

ll "^l 7 1 ^ d 0 2 1 Q A?Q

J. Ui J. iDt 1 7 d Au 2

•5-3 Aft 1 lij . DO 1 Aoa

J . DO ( 7 —d0 1 1 oh 1 "5

1

d'^ • \ d\

J. "^D 1 7 Q

1 D 0 0 <i5 . 1 y 1 R lI'Rft 711 1 d 1 1 Symmetry classi fi cat ions 0 '3 AJl 3. 304 1 UU u 1 2+ OA 0 1 A

Q'\/Qt"om M/^n/^i^l iioir* opace uroup rd-^/B, \\^) 1 Q "2 0 3 07 r» h

d. I . U4U Pearson Symbol mP MO o 0 0 ll 3. 'i3f 3 3 1 0 27 . 560

3 1 117 oil — ll 0 2

Oft Q 0 ft <fo . 330

3.090 13 4 0 1 28.869

Data collection and analysis parameters 2.909 1 -3 1 2 30.710

nduiat/ion uuis.ot'^ 0 ft oft 1

1 A0 d 0 3

01 A 1 C otanuara Ag 0 7 ic • ( D<i 07 — ii 1 1 00 Oftll id. 304 ocanneu to tj , u o 0 7 ilQ doOR h

1 0 00 ccn 2.685 20 -4 0 3 33.347

- 2.668 14 -2 1 3 33.565

Crystallographic constants of this sample 0 c ft ft 1 C — ll 1 2+ Oil 1 0

1

34.031

a = 14.067 (2) A 2.513 1

1

I L -3 1 3 35.700

K - Jl K )l A Jl ^ 1 0 ^ h d 1 3 07 Jl Jl

n

c = iu.i<ir^ uy; 0 oft 3 D 1 1 07 ^ ^n 3 ( • DDU

7 D 0 0 00 1 1 Q

a/ D - i

,

uy 4

1

1 2+ 00 C ft 0 C/ D - <: . c M D

0 oA Ar\ 31 0 0 2 OQ 7J1A

V = 648.13 a3

A 1 1 h iin •

1 00

1

dd 2.2200 30 5 1 1 40.606

Z = 8 2.21 40 22 0 1 4 40.720

Density tcaic. j = g/ cm-' uyyt) 1

1 -AD u 3

Jio r»JiQ

<; . Uoii!- A0 AD 1 0+ h h A7 A Figures of merit 0 U 0 5+ JlJl AAq 44 , ooy

30 ~ ' 1 Q K 7 Jj 0d

A0 0 2

h£ oc: A MO

JDU "20 = 49.7 1 .9490 3 "3 2 2+ iiz: cCa 4d . 5dO

1 . oy (

0

(:0

h4 2 0

Jl7 ftOQ Comments 1 . oy 3y 5 — A0 0 4 4

Il7 000 1 . yyy

ihe structure 01 KPU-, was determinea by Jost (#1). 1 . o70D 7

-1 1 5 4o . 4 1 5 There are several other forms of KPO^ stable at 1 .8718 8 -2 1 5+ il8.602 higher temperatures (#2). 1 .8521 5 0 1 5 49.152

The mean temperature of data collection was 24.3''C.

1 .8432 7

h 2 2ll A ll A T 49. 407

1 .7995 5

c

1 3 cA Aon Auu 1 u 1 uridx pab tcr no 1 7QQC^ 1 • 1 7jD 0

1

1 1 5 cA fl7n PDF card 25-669 1 .7721 4 2 2 3 51 .530 1.7585 1 -8 0 1 51 .959

References 1 .7484 3 -6 1 4 52.282

#1 . Jost, K.H. 1.7350 6 4 1 4+ 52.714 Acta Crystallogr.( 1963) 16,623.

//2. Jost, K.H., and Schulze, H.J. Acta Crystallogr. , Sect. B(1969) 825,11 10.

108
Potaaslum Sodium Phosphate , KKa^CPOo)

Synonym

Potassium dlsodlum metaphosphate

d(A) jrel hkl 26(°)

Sample 6. 90 15 0 1 0 9 934 The sample was made by heating a 1 :2 molar mixture 6. 178 7 0 0 1 14 325 of KHjPOn and NaHjPOj, at SOCC for 3 hours. 5. 401 7

-1 1 0 16 400

5. 2H9 13 1 1 0 16 876

5. 126 34 -1 -1 1 17 284 Color

Colorless h. 20 0 2 0 19 964

k 383 4 0 -2 1 20 245

H. 05^1 7

-1 1 1 + 21 904 Symmetry classifications 3. 143'J 3 1 -2 1 25 928

Crystal System Trlcllnlc 3. 390 2 1 1 1 26 266 Space Group PT (2) Pearson Symbol aP30 3. 287 13 -2 0 1 + 27 110

3. 2iJ3 4 -2 -1 1 27 479

3. 1i)l 27 -2 1 0 28 394 Data collection and analysis parameters 3. 110 33 -1 0 2 28 680 Radiation CuKa-j

Wavelength LS^JOSgSl A

3. 089 22 0 0 2 28 880

26 Standards Si FP 3. 063 13 -1 -2 2 29 126 Scanned to 5.0° 29 3. Oli) 14 -1 2 1 29 617 od-^^l) ±2 2. 962 100 0 3 0 30 148

2. 856 9 -2 -2 1 31 300

2. 72H 14 1 -3 1 32 847 Crystallographic constants of this sample

a = 6.8696 (15) A 2. 701 31 -2 -1 2+ 33 137

b = 9.'^6^^ (i7) 2. 689 24 1 2 1 33 290

c = 6.7886 (15) 2, 680 20 2 -1 1 33 406 a = 110. OoD ( 1 J

;

2. 673 1 3 1 1 2 + 33 498

B = 10^.659 (16) 2 62i) 16 2 2 0 34 139

Y = 86.581 (15)

2 576 5 1 -2 2 34 798

a/b = 0.7256 2 568 6 1 0 2 34 914 c/b = 0.7171 2 478 1L 2 -2 1 36 220

2 438 8 2 1 1 36 830

V = 100.97 A^ 2 3417 2 -2 1 2 38 410

Z = 2 Density (calc.) = 2.667 g/cm^ 2 3257 1 -1 3 1 38 684

2 3044 3 1 3 2 39 057

2 2776 3 -2 -3 2 39 536 Figures of merit 2. 2715 5 -1 -4 1 + 39 645

F,Q = 57.9(.008it, 62)

Mpn = 39.

2 2438 3 -2 3 0+ 40 157

2 2279 4 -1 2 2 40 456

2 2215 4 0 4 0 40 577 Comments 2 2091 1 0 2 2 40 815 The structure of KNa2(P02)3 was determined by 2 1747 4 0 -1 3+ 41 491 Tordjman et al. (#1 )

2 1289 1 2 2 1 42 425 The temperature of data collection was approximately

25.0''C. 2 0866 7 2 -1 2 43 329

2 0514 4 -2 3 1 44 110

2 0283 4 -2 2 2+ 44 640 Additional patterns 1 9957 4 1 -4 2 45 410 PDF card 26-969 1 9589 1 3 2 0 46 310 Majllng et al. (#2)

1 9215 1 -3 1 2+ 47 268

1 8954 5 0 4 1 47 959 References 1 8780 7 2 1 2 48 431

#1 . Tordjman, I. et al. 1 8738 5

-1 4 1 + 48 548 Acta Crystallogr. , Sect. B(197l) 830,2701. 1 8467 5 0 3 2 49 307

#2. Majllng, J. et al.; (1979)

Calculated Powder Diffraction Patterns for 1 8420 3 1 0 3+ 49 444 Anhydrous Phosphates (VEDA, Bratislava, 1 8218 3 2 4 0+ 50 025 Czechoslovakia)

109
Potasslua Tltanliu Oxide Phosphate, KT10P0||

Sample

The sample was prepared by heating a 1:2:2 molar

mixture of K2CO2, TiOg (anatase), and NHi^H2P0i, up

to 500 °C. It was then reground and heated at 1000°C overnight.

Color

Colorless

Symmetry classifications

Crystal System Orthorhorabic

Space Group P2jnb (33) Pearson Symbol 0P6I

Data collection and analysis parameters

Radiation

Wavelength

26 Standard

Scanned to od-^ei)

CuKa^

Si

5.0° 29

Crystallographic constants of this sample

a = 10.5892 (12) A

b = 12.8U9 (11)

c = 6.'<032 (5)

a/b = 0.8263

c/b = 0.4997

V = 868.93 a3

Z = 8 Density (calc.) = 3.027 g/cra^

Figures of merit

^20

= 11i).9(.006l , '43) = 70.0

Comments

The structure was determined by Tordjman et al. (#1),

The mean temperature of data collection was 2^4. 7 °C.

Additional patterns

PDF card 25-689

Reference

#1. Tordjman, I. et al.

Z. Kristallogr. , Kristallgeom.

Kristallchem. (1974) 139,103.

Kristallphys.

,

d(A) jrel hkl 2e('')

6.1401 10 0 2 0 13.818

5.724 18 0 1 1 15.468

5.477 79 1 0 1 + 16.169

5.039 1 1 1 1 17.587

4.535 1L 0 2 1 19.558

4.166 10 1 2 1 21 .310 4.083 1 2 2 0 21 .747 3.887 1L 2 1 1 22.860

3.554 9 0 3 1 25.037

3.442 31 2 2 1 25.864

a\.R) yrel hkl 00 ^ 0 ^ d\d\ ^ )

1

1 3 1 £0 • M*4(J 3.091 79 3 0 1 + 28.859

3.005 5 3 1 1 29.710

<i .you A0 11 1 2 ty .you ^•yO 1 c. C. 3 1

^ •OOH (\

\J 2 2+ 2.766 100 1 4 1 + 32.344

2.7^11 72 2 4 0* 32.647

1 2

1 0 ll 0 0

1

1 n(J 3 2 2.5195 10 2 4 1 + 35.604

2.5040 3 3 3 1 35.832

1

1 1 3 2 3O .UM^

1 f

1 Li

llM 2 0 OA 7nn oo • f uu

llMll 1 1 0*7 001 2.3794 5 0 5 1 37.779

2.3312 3 3 1 2 38.590

1 1 5 1 OA 7AA

1 t

1 Ll C. 3 2 OQ tV>C\ yj • UdV

r> oAJj 1 7f 4 2 00 7An

2.2237 6 3 2 2+ 40.536

2.1700 10 2 5 1 41 .585

0 1 oAo t «

1

SOd u 6 0

1 T

1 L

ll 1 3 1 lio cAn • DOU

0 1 r^K^ <: . 1 U3 J 1 1 u 1 3ilO Q oil 2.0927 1 1 0 3+ 43.196

2.0733 3 3 3 2 43.621

<; . (JfUl on ll4 0 2+ .300

2 . 01 03

/:0 5 0 1 + 45 . 060

1 6 1 + Jicr IT 111

1 .9804 1 2 6 0 45.780

1 .9662 3 1 5 2 46.130

h d 1 3

ilA 0*7 0 **D.3f

1 n }i )i i

1

ll *l 2 2+ IlA A Ac MO •DOD

1 .yuyD ll U 3 3

ll7 KAI

1 .8918 5 2 2 3* 48.056

1 .8792 2 1 3 3 48.399

1 ft070 1 ll •ai 6 0+ ho acQ My »0Do

1 .oUoU 1 r 1 3

1 L. d 3 3

1 .7770 5 0 6 2+ 51.378

1.7696 6 4 5 1 51 .608

1 .7568 9 3 2 3+ 52.01

3

1 .7519 0

i

1 4 3+

1 .7407 3 3 5 2 CO c 0

1

52.53

1

1 .

/

Sot 1 1 7 1 .0 f

1

1 .7207 19 4 4 2 53.188

1 .7028 13 5 2 2+ 53.791

1 .6868 2 6 1 1 54.344

1 .6796 4 3 3 3 54.596

1 .6477 5 4 1 3 55.746

1 .6208 1 1 5 3 56-753

1 .6019 17 0 8 0 57.483

1 .5868 4 3 4 3+ 58.083

continued

110
Potassium Titanium Oxide Phosphate, KTiOPO|, (continued)

d(A) jrel hkl 2e(°)

1 .5751 2 3 7 1 58.542

1 .5715 3 1 7 2+ 58.705

1 .5670 3 2 5 3 58.890

1 .5532 3 0 2 4 59.462

1 .5489 6 it 3 3 59.644

1 .5459 10 6 4 0+ 59.773

1 .5371 2 1 8 1 + 60. 152 1.5331 1 2 8 0 60.322

1 .5218 1 2 7 2+ 60.817
Potasslun Zirconlua Phosphate, KZr2(P0j|)j

Synonym

Potassium zirconium orthophosphate

rrel d( A) I hkl 26 ( °

)

CAS registry no. 0.393 1

1

0 1 2

?ri

1 3.810

1 9527-02-3 1.695 2d 1 0 1 1 8,887

1.363 65 1 1 0 20.338

3.828 61 1 1 3 23.220

Sample 3. 1 91 37 0 2 1 27.909

The sample was made by heating a 1:2:3 molar mixture

of KH2POJJ , Zr02. ana NHi|H2rOij up to m50°C for 2 hrs. 2.911 100 1 1 6 30.331

0 floe: 2,03t) 00 2 1 1 31 .531 2.7833 6 0 1 8 32.131

Color 2.5761 8 2 1 1 31.797

Colorless 2.5173 33 3 0 0 35.637

2. 151

8

1 1 2 5 36.622

Symmetry classifications cD d 0 8 00 oil*? Crystal System Rhombohedral . dodo 3 1 0 10 39. Ill Space Group R3c (167) 2.271

1

7 1 1 9 39.617 Pearson Symbol hR36 2.1916 2 2 1 7 11 . 1 56

2. 1 r99 5 2 2 0 11 .387 Data collection and analysis parameters 2. 1 (£91 1

0

3 0 6 12. 121 Radiation CuKa-j 2. 1031 2 2 2 3 12.972

Wavelength 1.5')05yo1 A

0 no<:£ 2.O0DO 1 1 3 1 13.329

29 Standards Si FP - 2.0655 1

1

1 2 8 13.793

Scanned to 5.0° 29 0(1; - / rrel \ .0 ±2 00 0 2 10 11 .783

1 . 9953 3 0 0 12 15. 120 1.9769 8 1 3 1 15.866

Crystallographic constants of this sample 1 .9129 30 2 2 6 17.193

(Hexagonal axes) 1 .oDl5 3 0 1 2 18.805

a = 0 . 7 1 9 1 ( 3 ) A

c = Zi.^'iHo (12; 1 .8313 1

9

2 1 10 19.663

1 . H1 13 1 1 1 12 50. 218

C/a - ^ . ( 4D£: 1 . ( ODD 1 3 7

1 .71 57 5 3 1 8 53.351

V = 1576. 'JS A-^ 1 . 6860 1 2 2 9 51.371

Z = 6 Density (calc; = 3.201 g/cm-^ 1 . DOOI hH 0 1 1

1

55.003

1 AAJin 1 . D04U 0

cs 3 2 1

C C ICO 55 . 1 52

1 . d'47o 1

9

1 0 55.712

Figures of merit 1 . 6289 1 2 3 5 56. 1«41 F^o = 133. 5(. 0058, 39) 1 .6137 2 1 1 3 57.025

=101.')

1 .5965 3 0 1 8 57.697

1 .5763 1

0

1 3 10 58.507 Comments 1.5637 7 3 0 12 59.025

The structure of KZr2(POj^)2 was determined by Sljukic 1 .5578 9 2 0 1

1

59.270

et al . (//I )

.

1 .5171 1 2 1 13 59.709

The mean temperature of data collection was 23.7''C.

1 . 5230 12 )i\ 1 6 60.765

1 .5093 1 3 1 1

1

0 1 .310 Additional patterns 1 . 1990 1 1 1 15 £ 1 Q Ii A 01 .O'iO PDF card 25-1200 1 It 0 0 ii 3

ii 1 0 10 62. 61

3

Ma J ling et al. (#2) 1 .1673 1 1 2 1

1

63-332

1 . Ibtl 9 0 5 1

A ^ Ii D Q 03. lot) References 1 .1533 5 3 3 0 . 01

0

#1 . Sljukic, M. et al. 1 .1298 1 3 3 3 65.19^1

Z. Kristallogr . , Kristallgeom. , Krlstallphys.

,

1 .1031 2 3 2 10 66.578

Kristallchem. (1969) 130,118. 1 .3911 1 0 2 16 67.232

#2. Majling, J. et al.; (1979)

Calculated Powder Diffraction Patterns for 1 .3882 1 2 1 1 67.101

Anhydrous Phosphates (VEDA, Bratislava, 1 .3655 2 3 3 6 68.683

Czechoslovakia)

.

1.3511 1 5 1 1 69.339

1 .3302 1 0 0 18 70.775

1 .3218 7 3 1 11 71 .103

continued

112
Potassium Zirconium Phosphate, KZr2(POij)3 (continued)

jpel hk 1 ?.0{" j

1 .3225 8 5 1 H 71 .2H9

1 L

1

1

1 .2706 1

IJ 1 12 74.639

1 .2673 1 0 7^1.865

1 .2629 2 1 2 17 75.173

1 .2606 i) 5 1 7 75.335

1 .2585 2 6 0 0 75.483
silver Titaniua Phosphate, AgTi2(P0j,)^

Synonym

Silver titanium orthophosphate d(A) hkl 29(°)

CAS registry no. 6.109 8 0 1 2 11.188

30622*10-3 1.112 1 1 0 1 20.112

1.236 60 1 1 0 20.956

3.670 62 1 1 3 21.235

Sample 3. 181 36 2 0 2 25.572

The sample was made by heating a 1:2:3 molar mixture

of AgNOj, TiOg (anatase), and (NHi,)2HP0i, at 750° C 3.058 2 0 2 1 29.181

overnight and at 1100°C for 10 hours. 2.782 100 1 1 6 32.117

2.753 10 2 1 1 32.196

2.691 18 1 2 2 33.268

Color 2.589 9 0 1 8 31.625

Colorless

2.179 5 2 1 1 36.202

2.117 33 3 0 0 36.699

Symmetry classifications 2.208 10 2 0 8 10.811

Crystal System Rhombohedral 2.1251 16 1 1 9 12.198

Space Group R3c (167) 2.1175 13 1 0 0+ 12.665 Pearson Symbol hR36

2.0815 2 2 1 7 13.371 Data collection and analysis parameters 2.0385 13 3 0 6 11.101

Radiation CuKa, 2.0023 2 3 1 2 15.252

Wavelength 1.5105981 A 1 .9580 22 1 2 8 16. 331

29 Standard Si 1 .8131 2 0 0 12 19.399

Scanned to 1.0" 29

1 .8365 27 2 2 6 19.599

1 .7106 3 1 0 1 52.531

1 .7287 1 2 1 10 52.922

1 .7110 3 1 3 7 53.515

Crystallographio constants of this sample 1 .6897 2 1 1 12 51.213

(Hexagonal axes)

a - 8.1731 (5) A 1 .6639 3 2 3 2 55.156

c - 22.111 (2) 1 .6387 8 3 1 8 56.078

1 .6103 1 3 2 1 57.156

c/a - 2.6098 1 .6011 22 1 1 0 57.505

V - 1375.03 a3 .

1 .5732 1 2 3 5 58.631

Z = 6 1 .5618 2 1 1 3 58.981 Density (calc.) = 3.510 g/cra^ 1 .5138 2 0 1 11 59.861

1 .5285 5 0 1 8 60.522

1 .1978 1 1 3 10 61 .898 Figures of merit 1 .1859 1 3 2 7 62.153

F3Q - 71. 5(. 0100, 12)

Mgo - 62.2 1.1720 11 3 0 12 63.106

1 .1689 12 1 1 6 63.258

1 .1509 6 2 0 11 61.132

Comments 1 .1378 2 2 3 8 61.790

Isostructural with other titanium or zirconium 1 .1302 2 3 1 11 65.171

double phosphates with alkalis (//I). The temperature of data collection was approximately 1 .1187 1 0 5 1 65.773

25.0OC. 1 .1121 2 3 3 0+ 66.101

1 .3920 2 1 1 15 67.198

1.3868 2 3 3 3 67.186

Additional patterns 1 .3761 1L 1 2 2 68.077

PDF card 25-768

1 .3725 5 1 2 11 68.281

1 .3116 1 1 1 9 70.080

1 ^ 1 A7 1

1 3 6 71 llft7 #1. Masse, R. f 1 .3019 1L 1 3 13 72.355

Bull. Soc. Fr. Mineral. Cristallogr. ( 1970) 1 .2908 1L 2 3 11 73.276

93,500.

1 .2630 1 1 5 5 75.163

1 .2179 1 3 1 11 76.232

1 .2229 3 0 5 10+ 78.085

114
SodiuB Geraaniui Fluoride. lla2GeFg

Synonym

Sodium hexafluorogermanate

jpel d(A) hkl 2e(<')

CAS registry no. 5.112 9 0 0 1 17.331

21087-90-1 1.530 100 1 1 0 19.580

1.283 87 1 0 1 20.722

3.390 35 1 1 1 26.267

Sample 1 1

lis 2 0 1 28.669

The sample was obtained from STREM Chemicals, Inc. Newburyport, MA. 2.961 3 2 1 0 30.127

2.6111 13 3 0 0 31.271 2.5611 26 2 1 1 31.961 Color 2.3276 37 3 0 1 38.652

Colorless 2.2637 1 2 2 0 39.789

2.2239 1 1 1 2 10.532

Symmetry classifications 2.1757 1 3 1 0 11 . 171 Crystal System Hexagonal 2.1102 2 2 0 2 12.191 Space Group P321 (150) 2.0702 3 2 2 1 13.690 Pearson Symbol hP27 2.0019 1 3 1 1 15.261 Structure Type Na2SiFg

1 .9351 3 2 1 2 16.907

1 .8273 15 3 0 2 19.865 Data collection and analysis parameters 1 .7997 1 3 2 0 50.683

Radiation CuKa^ 1 .71 18 7 1 1 0 53.188

Wavelength 1.5105981 A 1 .6912 25 2 2 2 51.089

26 Standard W

Scanned to 5.0° 26 1 .6562 2 3 1 2 55.132

„(irel) ^2 1 .6231 8 1 1 1 56.666

1 .5910 2 1 1 3 57.797

1 .5622 1 2 0 3 59.087

Crystallographic constants of this sample 1 .5556 1 1 0 2 59.361

a = 9.0583 (2) A

c - 5.1088 (2) 1 .5097 12 3 3 0 61 .360

1 .5000 5 5 0 1 61 .801 c/a = 0.5610 1 .1826 5 14 2 0 62.603

V - 363.03 A^ 1.1767 8 2 1 3 62.885

1 .1181 1L 3 3 1 61.273

Z » 3 Density (calc.) = 3.191 g/cm^ 1 .1271 13 3 0 3 65.336

1 .1220 1 1 1 2 65.598

1 .3609 1 2 2 3 68.915

Figures of merit 1 .3580 3 5 1 1 69.1 15 F,Q = 126. H(. 0058, 11

)

1 .3110 1 3 1 3 70.120

= 111.6

1.3075 3 6 0 0 72.189

1.2996 1L 3 3 2 72.699 Comments 1 .2858 1L 1 0 3 73.608

The structure was originally determined by Cipriani 1.2773 1L 0 0 1 71.183

\v \ ) m ^aXKin 61/ aX. \w ^ ) 1 OUilu viiol/ One i.i.ei 1

5 0 1 space group was incorrect.

The mean temperature of data collection was 21.9°C. 1 .2562 1 5 2 0 75.616

1 .2501 1 1 3 1 76.055

1 .2368 3 3 2 3 77.013

Additional patterns 1 .2338 1 5 1 2 77.268

Cox (#3) 1 .2291 1 1 1 1 77.615

1.2199 1L 5 2 1 78.31

References 1 .2071 1 1 1 3 79.310

#1. Cipriani, C. 1.1732 1L 2 1 1 82.083

Rend. Soc. Mineral. Ital.(1955) 11,58. 1 .1637 3 6 0 2 82.891

#2. Zalkin, A. et al. 1 .1538 1L 5 0 3 83.765 Acta Crystallogr.(1961) 17,1108.

#3. Cox, B. 1.1177 1 3 0 1 81. 318

J. Chem. Soc. (1951) 3251. 1.1323 1 1 1 0 85.732

1.1273 1L 5 2 2 86.201

1 .1183 1L 1 2 3 87.071

1.1121 1L 2 2 1 87.652

continued

115
Sodium Geraaniuffl Fluoride, Na2GeFg (continued)

d(A) hkl

1.1055 1L 4 ll 1 88.339

1 .101^4 1L 3 1 4 88.758

1 .0948 1 5 3 1 89.433

11 C 1 3 90. 408

1 .083'4 1L 6 1 2 90.637

1 .0701 1L 4 ij 92.082

1 .0641 1 6 2 1 92.759

1 .04171 1L 3 2 4 95.370

1

L

7 1 0

1 .03509 1L 4 4 2 96.178

1 .02815 1L 4

•33

oJ 97.044

1 .02627 1 5 3 2 97.282

1 .02375 1L 4 1 4 97.602

1 . U 1 OjD 1 Lj 7 1 1

1 .01328 1 1 0 5 98.964

1 .01078 1L 5

o 0J 99.296

0.99685 1L 1 1 5 101 .200 0.98847 1 6 3 0 102.390

1

1 c

J

ij 1 in? 8?i 0.97897 1L 6 1 3 103.784

0.97501 1 3

i4 104.379

0.97038 1L 6 3 1 105.086

0.96603 1L 2 1 5 105.762

OC. 7 1 2 1 nft 1 uu • J 3 ' 0.94205 1 7 2 1 109.708

0.93608 1L 5 3 3 110.753

0.921 68 1 6 3 2 113.390

0.91673 1L 6 2 3 114.337

0.91366 1 6 0 4 114.935

0.90589 1L 5 5 0 116.494

0.90362 IL 8 1 1 1 16.961

116
Sodium Magnesium Hydrogen Phoaphate, Na^MgHCPOii)

Synonym

Sodium magnesium hydrogen orthophosphate

jrel d(A) hkl 2e('')

Sample 6. do 13 0 1 0 13.001 The sample was prepared by the method of Bassett and 4.643 3 1 0 0 19.098

Bedwell (/M): 3 grams of MgClp in about 50 ml of HgO 4.451 3

-1 0 1 19.931 were added to a solution of 39.64 grams of NagHPOij 3.875 37 -1 1 0+ 22 .934 In HgO. The total volume was diluted to 150 ml. 3.795 14 1 1 0 23.421 The resultant precipitate slowly crystallized after

standing in a stoppered flask at 55''C for 3 days. 3.746 48 -1 -1 1 23.733

3.707 16 -1 1 1 23.989

3.410 36 0 2 0 26.1 10 Color 2.783 55 0 -2 1 32.1 34 Colorless , 2.718 50 1 2 0 32.931

2.697 100 1 0 1 33.196

Symmetry classifications 2.612 50 -2 0 1 34.299

Crystal System Tricllnic 2.587 47 -1 0 2 34.651 Space Group PI ( 1

)

2.538 3 1 -1 1 35.343 Pearson Symbol aP15 2.481 IL 1 1 1 36.170

2.435 4 -2 -1 1 36.889 Data collection and analysis parameters 2.318 18 2 0 0 38.812

Radiation CuKai 2.295 19 0 0 2 39.229

Wavelength 1.5405981 A 2.273 24 0 3 0 39.616

26 Standard Si 2.223 3 -2 0 2 40.539

Scanned to 5.0° 26

o(l'^^l) ±2 2.199 2 0 _1 2 41 .007 2.182 2 2 1 0 41 .350 2.153 3 0 1 2+ 41 .931 Crystallographic constants of this sample 2. 1221 7 -2 _-| 2 42.567

a = 5.2305 (9) A 2. 1064 7 -2 1 2 42.900

b = 6.8224 (8)

c = 5.1774 (7) 2.0864 4 -1 -2 2 43.333

a = 91 .563 (1 1 )° 2.0802 3 -2 2 1 43.469

6 = 117.502 (12) 2.0594 4 -1 3 0 43.930

Y = 90 . 439 (12) o n o 1

3

-

-3 1 + 2.01 45 15 -1 3 1 44.963

a/b = 0.7667

c/b = 0.7589 2.0092 9 0 3 1 45.087

1 .9381 28 -2 2 0 46.839

V = 163.77 A^ 1 .8975 4 2 2 0 47.903

Z = 1 1 .8733 lid 45 -2 -2 2 + 40 . DDI Density (calc.) = 2.882 g/cm^ 1 .8533 1 -2 2 2 49.120

1 .7678 1 1 -3 1 51 .665 Figures of merit 1 .7587 IL 1 0 2 51 .953

= 60. 6(. 0105, 47) 1 .7192 8 -2 3 1 53.238

= 51 .4 1 .7044 18 0 4 0 53.736

1 .6855 6 -1 3 2 54.389

Comments 1 .6674 IL -1 -1 3 55.030

The cell was obtained by the use of Visser's program. 1 .6424 8 -2 3 0 + 55.940

The mean temperature of data collection was 24.3°C. 1 .6264 IL -2 1 3 56.540

1 .6122 IL -1 0 57.084

1 .6049 2 2 3 0 57.366

Additional patterns

PDF card 15-124 1 .5995 2 -2 2 57.580

1 .5864 8 1 -2 2 + 58.097

1 .5452 20 -1 -2 3 59.801

1 .5408 1 1 1 2 2 59.989

#1. Bassett, H. and Bedwell, W.L. 1 .5307 12 0 0 3 60.430

J. Chem. Soc.(1933) 877.

1 .5222 4 -2 -2 3 60.802

1 .5177 1 -3 2 2 60.999

1 .5073 6 -1 2 3 61 .469

1 .4967 3 -2 2 3 61 .950

1 .4822 3 0 1 3* 62.623

continued

117
SodiuB HagnesiuB Hydrogen Plmsirtiate, Na^H^(P0i|)2 (continued)

d(A) jrel hkl 26(0)

1 .1633 2 1 -1 1 63.525

1 .1101 8 -1 -1 2 61.660

1 .1315 6 ~2 1 1 65 . 1 08

1 .1232 10 -2 -1 1 65.535

1 .1195 7 1 1 1 65.729

1 .1066 5

-1 1 2 66.111

118
Sodium Rhenium Oxide, NaReOii

Synonym

Sodium peprhenate

rPel

X hkl

CAS registry no. 1 0 1

1 0 1 ll n

1 0 . 1 '4y 3 . 1 88 1 00 1 1 2 27.963

3.163 36 1 0 3 28. 1 90 2.935 13 0 0 4 30.431 Sample 2 . DOD 1

2 0 0 33.329

The sample was obtained from STREM Chemical^ Inc.,

Newburypopt, MA. 0 )i ii ti 11 0£: 0 2 3D • 1 '^'^ 0 QC ll 1 d 1 1 30 . 173

0 000 c ':.32i5 d.1

1 1 4

Q Q 7 0 Q 30. f<;3 Colop 0 1 COO 0 1 0 5

111 Q J 1 0 Ml . y Mi; Colopless if .UMoy 1 0 d. 1 3

Jl ]l 010

1 QAl ft do 0c. 0 4 he 7 lie MD .

( M5 Symmetpy classifications 1 U d. 2 0 M ( . OM3 ^rys uai. oy 3 tein i e tragonax 1 77nc; llM 3 0 1 D 1 . DO 1 Orv^rtA r*MrMm Til /n f QQ\ opace iiPOUp i**^/a Ktjo) 1 .7^00 1 0

i

1 1 6 52 . 553 Peapson Symbol tl«:t 1 .6797 1 1 2 1 5 54 . 591 StPuctupe Type CaWOi|

1 .D3<^5 0)1 3 1 2 50.3^7

1 AoftR 1 . 0^05 1 c

3 0 3

c: A Ij c: Q Data collection and analysis papameteps 1 Ani c;

I . DU 1 D

Q0 0 7 C7D 1 . cmD^J 1 Hadiation LUKa-j 1 .5950 1 01 2 2 4 c 7 7 c D

5 f . (DO

Wavelength 1 .t)'*UD"70i A 1 . M f 03 cD 3 2 1 £0 ftnA 26 Standard W

Scanned to 5.0° 26 i ll £ T 0

1 . 4o7o 2 0 0 8 63.307

od"^®!) ±2 1 . tt2i(3 3 3 0 5 65 . 480

1 . 3y<:0 ll 4 i 2 3 A7 1

1 . 3753 5 2 1 7 DO . 1 i:3 Cpystallogpaphic constants of this sample 1 . joy 1 1

1

1 1 8 DO • M /

a = 5.37330 (16) A

c = 1 1 .7128 (5) 1 .313'* 2 4 0 0 69. 973

1

1 jnQA^VyO 1 f

1 Lf

ii 0 2 7P nc;7

( . UD (

11 • PQS'^J J J

If 1 1 72 . 982

V = 339.04 A-'

1 . £:OOU c c. 0 8 70 JiAn

1 .2831 Q

3 1 6 70 7 Q n

(3. 1 09

r* It Z = 1 Density tcalc; = 5.352 g/cm-' 1

1 1

1 0 9

7lJ ftl R ( M , 0 1 D 2 5 1 D • Dw*;

1 . 1 5 J 3 2 76. 947 Figures of mepit 3

llH 1 3 77 n7lj FoQ - 131 .'<( .0067, 3^) 1 .22U5 5 3 0 7 77. 965

= 152.6

1 . 221

9

ii 0 4

7ft 1 AO

1 9ni 7

->J

14 2 0 7Q 7'?R I 7 . 1 jD Comments 11 . 1771 I ( 1

I 1 L i{ 2 2 81 .747 The structupe was detepmined by Beintema (#1). 1 1 A 1 7 1 . 1 0 1 f c. 2 8 ft'? 0 071 J . U ( 1 The tempepatupe of data collection was apppoximately 1 . 1 '<67 2 2 1 9 84.403

25.0»C.

1 . 1 395 1

ll 1 5 85 . 065

1 . 1 220 2 1 1 10 Q A TIC 00 . M D Refepence 1 .11142 2 3 2 7 87.477

#1 . Beintema, J. 1.1119 2 4 87.702

Z. Kpistallogr. , Kristallgeom. , Kristallphys.

,

1 .0702 2 3 1 92 . 067 KPistallchem. (1937) 97,300.

1 .063'! 2 3 3 6 92 . 836

1 .05'<6 1 3 0 9 AO 0 ll 0 93 . oMo

1 . 0*170 1 1 0 1

94.736

1 .0372 6 5 1 2 95.917

1 .0363 2 4 3 3 96.031

1 .0290 1 4 1 7 96.936

0.99413 1 5 2 1 101 .583 0.99098 1 4 0 8 102.030

0.98172 1L 3 2 9 103.375

0.97856 1 0 0 12 103.845

119
strontium Chromium Oxide, SrCrOj,

Synonym

Strontium chromate

CAS registry no. 7789-05-2

Sample

A sample of strontium chromate was heated at 500 "C for 2 days.

Color

Brilliant yellow

Symmetry classifications

Crystal System Monoclinic

Space Group P2^/n (T)) Pearson Symbol mP2H

Data collection and ana lysis parameters

Radiation CuKa^ Wavelength 1.5'40598l A 29 Standard Si

Scanned to >i.0° 2Q

0(1^^^) ±2

Crystallographic constants of this sample

a = 7.0897 (t) A

b = 7.3939 (H)

c = 6.7553 (6)

B = 103.197 (5)°

a/b = 0.9589

c/b = 0.9136

V = 314.76 a3

Z = 1) Density (calc.)

Figures of merit

3.923 g/cm3

30

^20

= 113. 2( .0019, 51)

87.5

Comments

The structure was determined by Pistorius and

Pistorius (#1 )

Pistorius and Pistorius (#1 ) suggest a second form

of SrCrOjj which is orthorhombic and was formed after

heating to 885''C and cooling at 22°C.

The mean temperature of data collection was 23.2°C.

Additional patterns

PDF card 15-368

Reference

#1. Pistorius, C.W.F.T. and Pistorius, M.C.

Z. Kristallogr . , Krlstallgeom. , Kristallphys.

Kristallchem. (1962) 117,259.

d(A) jrel hkl 29(0)

5.011 3 1 1 0 17.580

1.909 1 0 1 1 18.055

3.696 18 0 2 0 21.059

3.151 62 2 0 0 25.799

3.259 100 1 2 0 27.3*16

3.127 13 2 1 0 28,523

3.0019 91 0 1 2 29.707

2.9910 18 -1 1 2 29.818

2.8023 2 1 2 1 31 .91

2.7092 21 -2 0 2 33.037

2.5658 11 1 2 31.911 2.5110 20 -2 1 2 35.250

2.5226 7 2 2 0 35.559

2.1992 2 -2 2 1 35.901

2.1509 2 -1 2 2 36.636

2.3151 7 -3 0 1 38.353

2.3215 1 1 3 0 38.758

2.3081 10 0 3 1 38.991 2.2132 20 -1 3 1 10.167

2.2352 16 -3 1 1 10.318

2.1971 1 3 1 0 11 .017 2.1383 2 1 3 1 12.230

2.0629 38 2 1 2 13.852

2.0111 3 -3 1 2 11.275

2.0318 3 3 0 1 11.559

2.0053 2 2 J 0 15.179

1 .9936 1 -2 3 1 15.159

1 .9688 36 -1 3 2 16.065

1 .9532 17 3 2 0 16.151

1 .8855 3 0 2 3 18.225

1 .8181 20 0 1) 0 19.257

1 .8135 15 -3 2 2 19.397

1 .831

21 1 3 2 19.753

1 .8063 1 -3 0 3 50.185

1 .7855 12 1 1 0 51 .111

1 .7197 1 -1 4 1 52.210

1 .7255 1 1 0 0 53.027

1 .6951 8 -1 0 2 51.011

1 .6809 8 1 1 0 51.550

1 .6667 2 3 1 2 55.055

1 .6527 3 -1 1

1 O£- 55.562

1 .6291 2 2 1 0 56.121

1 .6103 8 -3 3 2 57.158

1 .5977 5 -2 1 1+ 57.651

1 .5525 1 3 2 2 59.193

1 .5112 2 -1 2 2 59.975

1.5367 5 -1 2 1+ 60.169

1 .5329 2 2 2 3 60.331

1 .5272 1 -2 1 2 60.582

1 .1552 1L 1 2 1 63.921

1 . 151

1

-3 1 1 0') .090

1 .1110 3 3 1 0 61.629

1 .1323 1 3 0 3 65.069

1 .1262 1L -1 1 3 65.380

1 .1083 8 1 2 1 66.318

continued

120
strontium Cliroinium Oxide, SrCrOi, ( continued)

d( A) hkl 20( ^)

1 .4053 10 3 3 2 66. '(80

1 .i)0l8 5 H 0 2 66.666

1 .3952 6 -3 4 2 67.024

1 .3925 4 -5 1 1 67.173

1 .3775 2 4 1 2 68.004

121
strontium Titanium Phosphate, SrTi||(POj|)g

Synonym

Strontium titanium orthophosphate

Sample

The sample was made by heating a l:it:6 molar mixture

of SrCOj, Ti02 (anatase), and (NH4)2HP0^ at 500°C. It was then reground and heated to 1200°C overnight.

Color

Colorless

Symmetry classifications

Crystal System Rhombohedral

Space Group R** Pearson Symbol hR35

Data collection and analysis parameters

Radiation

Wavelength

2e Standard

Scanned to

CuKa^

1 ,5105981

SiH.O" 29

±3

Crystallographio constants of this sample

(Hexagonal axes)

a = 8.28'<7 (3) A c = 22.6000 (12)

c/a = 2.7279 .

' , ••

V = 1313.36

'

^ = ^

^

• Density (calc.) = 3.119 g/cm^

Figures of merit

30

^20

= 212. 0(. 0010, 35)

= 137.7

Comments

R«» by analogy with other similar titanium

phosphates. The structure is similar to NaZr2( POi,) ^

The temperature of data collection was approximately

25.0°C.

d(A) j-rel hkl 2e(°)

7.531 7 0 0 3 1 1 .712 6.810 20 1 0 1 12.932

6.058 2 0 1 2 11.611 1.139 1 1 1 0 1 19.988

1.111 39 1 1 0 21 .121

3.821 • 8 0 1 5 23.210

3.766 2 0 0 6 23.605

3.630 100 1 1 3 21.505

3.513 5 0 2 1 25.1 16 3.119 6 2 0 2 26.039

d(A) jrel hkl 2e( °)

3.0292 20 0 2 1 29,163

2.9116 3 1 0 7 30.330

2.8101 19 2 0 5 31 .815 2.7871 79 1 1 6 32.089

2.6928 17 2 1 1 33,211

2,6371 8 1 2 2 33.963

2.6289 3 0 1 8 31.076

2,1111 2 2 1 1 36.712

2,391

1

17 3 0 0 37.582

2,3219 6 1 2 5 38,698

2,2789 9 3 0 3 39.51

1

2,2192 1 2 0 8 10,621

2,1176 11 1 1 9 12,039

2,0766 10 2 1 7 13.517

2,0190 9 3 0 6 11.857

1 ,9971 1 2 2 3 15,376

1 ,9823 2 1 3 1 15,731

1 ,9753 2 0 1 11 15,901

1 ,9563 13 1 2 8 16,376

1 ,9119 2 0 2 10 17.520

1 .8835 1 0 0 12 18.282

1 .8773 1 1 3 1 18.150

1 ,8216 6 3 1 5 50.033

1 ,81 16 21 2 2 6 50.237

1 ,7879 1 1 0 1 51 .011

1 .7825 1 2 0 11 51 .207

1 .7712 1 0 1 2 51 .558

1 .7359 6 2 1 10 52,688

1 .7095 2 1 0 1 53,566

1 .6937 1 1 3 7 51, 103

1 .6891 1 1 0 13 51,255

1 .6668 1 0 1 5 55.051

1 .6373 2 1 2 11 56.129

1 .6267 9 3 1 8 56.528

1 ,5978 2 2 2 9 57.615

1 ,5803 3 3 2 1 58,315

1 ,5719 3 0 1 1

1

58,562

1 ,5651 13 1 1 0 58,955

1 .5167 2 2 3 5 59,737

1 .5329 2 1| 1 3 60. 332

1 .5113 3 0 1 8 61 ,152

1 .1935 5 1 3 10 62,099

1 .1795 5 3 0 12 62,750

1 .1721 9 2 0 11 63,102

1 ,1661 7 3 2 7 63,377

1 ,1158 9 1 1 6 61,386

1 ,1321 1 0 5 1 65.080

1 ,1295 1 3 1 11 65.21

1

1 ,1160 1 1 1 15 65.913

1 ,1053 1 ^ 0 10 66,179

1 ,391

1

2 0 5 1 67.215

1 .3873 1 1 2 11 67.158

1 .3580 1L 3 3 3 69.1 15

1 .3512 1 0 1 11 69.511

1 .3092 1 1 3 13 72.081

1 ,2989 1 1 2 5 72.718

1 ,2961 2 3 3 6 72,908

1 ,2865 2 5 1 1 73.560

122
Tantalua Boride, TaB

CAS registry no. 12007-07-7

j-rel d(A) hkl 26(0) —

i 2 7 0 2 0

Ti 20 . 467

lilt; oaUipxc WilXdl Woo UUbclXn^Q I rOin OinCjri ^ri6iniCdlSy 50 1 1 0

00 1 c\r\ d'i . 1 UU

TfflA Mouftll n^wuuiir^un/M'* t* MA ViaH anrw^rw '1 £^1 ir Tr% D •tu^A y ptJi U 1 1 IH riclU cippr OX XiUaUC J.y / /b 3nQ 2. 55

1

91 0 2 1 35 . 1 56 TaB2 present • Samples from several other sources 2. 1989 1 00 1 1 1 41.013

viKsi c trAciiuiiicfUi Liicy oxx iiciu CA ui a piiaseo ppesen u

•

c . 1 0 f t> AOoy U 4 0

111 A "3 M 1 . 0 jD

1 . (ODt> 30 0 4 1 51 . 085

1 . 6397 1 ii

1

4

2 0 0 56 . 040

Uoftxr Woi^l^ fTiA^tv V CI y Uou K gray 1 . 5777 1

7

0 0 2 DO . MMy

1.5336 2 2 2 0+ 60.304

1 .M828 2 0 2 2 62.597

oyDuiieL>r y cxasoii iwa\«iono

Crystal System Orthorhombic 1 ,^451 5 0 6 0 64 , 421 OpdvJc VJf OUp V^iuUDl \Oj^ 1 • MU3U 1 D

1

1 1 2 DO . DU^:

r earoon oymoox OoO 1 . 3791 Do 1 5 1 + 67 .909 Structure Type CrB 1 .3137 9 0 6 1 71 .796

1 1 0c. 4 0 70 1 <^7

fal/d CUXXcCblUil dflU ailclJ.yoXo pal alUcLCr o 1 .11 100 30 1

1 3 2+ 7I1 Oft3 Radiation CuKrt. 0

0c. 4 1 70 s>5n UaHave-Lengt/n vol ^nrrfW 1 C^ilDROAl fi

i •o'^yJOyo \ r 1

1 . 11 KA7 DO f Q0

1

1 7 0 Do "3 3 1 03. 331

t^Kj oi^anaaru oi 1 1071 1.1311 00 0 2 Ac OA 0 OD . CO3 ocanneo to d.u d

1

I 5 2+ AA Q on -/Trel\ .o ovi ) ±d

1 nQ 7 n

1 1 7 1 90 . 1 58

1 .UolD 5 3 1 0 90.501 Crystallographic constants of this sample 1 . 0658 2 0 6 2 92. 567

a = 3.28013 (12) A 1 .0254 14 2 6 1 97.395

b = 8.6708 W 1 .0227 15 3 3 0 97.736

C = 3 • 1 OO t \c.)

1 nn7n r0 d 2 QQ fiA7 a/ D = U. 3 ( u. y 3D 1 7 1

1 1 3 C/ D =• U»0O3T nV 07 ,7 1 do 1

1 3 1 I u 4 , / c.d

U _ ftQ 7C |l3 7 — )l

0. 94514 J 1 3 3 1 08 . 962

•J . y J J yu Q0

1

1 7 2 111 1 li 1 Z «= *4 uensicy vcaxc*; g/cm-' 1 1

I 9 0 110 flA7 \\d, 00 f nu.yuM Qrt ]i 1 7

1

(

1

1 d 8 0 lit ft liV u . oy 30

(

d 6 2 1 1 Q 07 Figures of merit 0.88709 9 1 9 1 120.53^

FoQ " 83. 7(. 0085, ^42) 0.86930 5 2 8 1 124.778

H20 ° id2.5

0.86741 14 1 5 3 125.258

0.85818 5 3 3 2 127.688 Comments 0.85045 2 0 6 3 129.851 The structure was studied by Kiessling (#1). 0.82006 5 4 0 0 139.877

The mean temperature of data collection was 25.0°C. 0.81969 2 2 4 3+ 140.017

Additional patterns

PDF 6-525

Reference

#1. Kiessling, R. Acta Chem. Scand.(1949) 3,603.

123
Tantalum Carbide, TaC

CAS registry no. 12070-06-3

Sample

The sample was obtained from Aesar Division of Johnson Matthey, Inc., Seabrook, NH.

Color

Dark brownish gray

Symmetry classif ioatlons

Crystal System Cubic

Space Group Fm3m (225) Pearson Symbol cF8 Structure Type NaCl

Data collection and analysis parameters

Radiation

Wavelength

29 Standard

Scanned to

CuKa^

1.5^105981 A Ag5.0° 26

±1

Crystallographic constants of this sample

a = 4.4547 (2) A

V = 88.40 a3

Z = 4 Density (calc.) = 14.498 g/cm^

Figures of merit

F^Q = 97. 4(. 0103, 10)

M^Q = 480.2

el(A) hkl 2e(<')

2.572 100 1 1 1 34.856

2.228 70 2 0 0 40.461

1 .5750 41 2 2 0 58.561

1 .3^129 41 3 1 1 70.005

1 .2858 14 2 2 2 73.611

1 . 1 1 39 6 4 0 0 87.503

1 .0219 10 3 3 1 97.845

0.9960 12 4 2 0 101 .31ii 0.9094 3 4 2 2 115.782

0.85732 5 5 1 1 127.922

Comments

The structure was studied by van Arkel (#1).

The mean temperature of data collection was 24.0°C.

Additional patterns

PDF card 19-1292

Becker and Ebert (#2)

Schwartz and Summa (y/3)

References

#1 . van Arkel, A.E. Physica (The Hague) ( 1924) _4,286.

#2. Becker, K. and Ebert, F.

Z. Phys.(1925) 31,268.

#3. Schwartz, M.V. and Summa, 0. Metallwirtsch. , Metallwiss., Metalltech. ( 1933)

12,298.

124
TltanluB Borldc, TIB.

Synonym

Titanium dlborlde

rrel d(A) hkl 29( •)

CAS registry nOt 3.230 22 0 0 1 27.5T0

12055-63-5 2,62H7 55 1 0 0 3'). 133 2.0370 100 1 0 1 i<'4.i)38

1 .6l'»5 12 0 0 2 56 .992 S&mple 1 .5153 27 1 1 0 61 .106 The sample was obtained from CCRAC, Ino>, Milwaukeei

wl. 1 .3751 16 1 0 2 68. 1 3*) 1.3717 18 1 1 1 68.328

1.3122 7 2 0 0 71 .895 Color 1 .2156 1

2 0 1 78.6'42 Dark gray 1 .1019 1

1 1 2 88. 1)00

1 .0766 1L 0 0 3 91 .367 Symmetry olasslf icatlons 1 .01833 5 2 u C. 98.302

Crystal System Hexagonal 0.99589 8 1 0 3 101 .33') Space Group P6/mmm (191) 0.99193 6 2 1 0 101 .895 Pearson Symbol hP3 0.9i<821 1 ^ 2 1 1 1 08 .656

0.87753 3 1 1 3 122.757 Data collection and analysis parameters 0.87472 5 3 0 0 123. '<36 Radiation CuKa^ 0.81)523 7 2 1 2 131 .386 Wavelength 1.5105981 A O.8II37 3 3 0 1 131 .6'4i4 26 Standard SI 0.83229 5 2 0 3 135. '492 Scanned to 4.0" 29 0.80739 1 0 0 1) 11)5.131

Crystallographlc constants of this sample

a - 3.0303!) (8)

c = 3.22955 (8)

c/a - 1 .0657

V = 25.68 f?

Z - 1 Density (calc.) - i).i495 g/cm^

Figures of merit

- 172. 2(. 0057, 21)

Mpn = 1)87.7

Comments

The structure was determined by Norton et al. (#1).

The temperature of data collection was approximately

25.0«C.

Additional patterns

PDF card 8-121

Reference

#1 . Norton, J.T. et al. Trans. Am. Inst. Mln. Metall. Pet. Eng. (1949)

185,71)9.

125
TitanluB suicide. TISI2

Synonym

Titanium dlslllclde

CAS registry no. 12039-83-7

#2. Jeltschko, W. Acta Crystallogr. , Sect. B(1977) 33,, 2347

#3. Cotter, P.O. et al.

J. Am. Ceram. See. (1956) 39,11.

Sample

The aample was obtained from CERAC, Inc., Milwaukee,

WI. The sample contained approximately 5$ TiSi as a second phase.

Spectrographlc analysis (wt.jl, CERAC, Inc.)

0.1-0.6 Fe 0.1-0.3 Al 0.01-0.1 V 0.005-0.05 Ca, Co, Nl, Zr 0.001-0.01 Bi, B, Cr, Cu, K, Mn

Color

Very dark gray

Symmetry classifications

Crystal System Orthorhombic

Space Group Fddd (70) Pearson Symbol oF2'»

Data collection and analysis parameters

Radiation

Wavelength

29 Standard

Scanned to

Crystallographlc constants of this sample

a = 8.2687 (5) A b = 8.553'» (6)

c » 1.7983 (3)

a/b = 0.9667

c/b = 0.5610

V = 339.36 a3

Z = 8 Density (calc.) = 1.071 g/cra^

Figures of merit

F,Q - 71. K. 0100, 12)

- 126.6

Comments

The structure was determined by Laves and Walbaum

(#1). It was later confirmed by Jeltschko (#2). Cotter et al. (#3) reported that TlSi2 is dimorphouswith the resultant structure depending on the method

of synthesis.

The mean temperature of data collection was 23. 5 "C

d(A) jrel hkl 2eC)

3.733 12 1 \ 1 23.811

2.972 10 2 2 0 30.018

2.350 5 1 3 1 38.276

2.302 100 3 1 1 39.106

2.1382 13 . 0 t| 0 12.231

2.0932 70 0 2 2 13. 181 2.0666 2L 1 0 0 13.770

1.8319 15 3 3 1 19.730

1 .5818 2 1 5 1 58.285

1 .5111 2 1 1 59.819

1.5379 3 5 1 \ 60.117

1 .1890 3 2 l| 2 62.308

1 .1860 2 1 1 0 62.116

1.1703 2L 1 2 2 63.188

1.3912 15 3

15J 1 67.211

1.3656 11 3 1 a 68.675

1 .3175 2L 2 g 0 69.730

1.3116 11 6 2 0 71.930

1 .2117 9 3 3 3 76.165

1 .2257 12 0 5 2 77.870

1 .1998 7 0 fiyj •t 79.889

1.1951 10 6 AV

0c 80.262

1 .1720 2L 1 7 1 82.180

1 .1125 2L 2 2 1 87.610

1 .0879 5 3 7 1 90.150

1.0756 5 3 5 3 91.177

1.0693 1 0 8 0 92.167

1.0661 2 5 3 3 92.531

1 .0511 2 1 6 2 93.905

1 .0161 6 0 1 1 91.810

1 .0131 7 6 1 2 95.207

1 .0377 2 1 0 1 95.861 1.0336 2 8 0 0 96.356

0.9909 2 6 6 0 102.016

0.9268 2L 8 2 2 112.132

0.9158 2 3 7 3+ 111.512

0.90150 2 7 3 3 117.101 0.89731 3 9 1 1 118.281 0.88521 3 6 2 1 120.962

0.88301 3 1 8 2* 121.168

CuKa^ 1.5105981 A Ag

5.0O 20 ±2

Additional patterns

PDF card 31-1105 PDF card 33-1381

Reference

#1. Laves, F. and Walbaum, H.J.

Z. Kristallogr. , Kristallgeom. , Kristallphys.

,

Kristallchera. (1939) 101,78.

126
Tungsten Boride, fi-HB

CAS registry no. 12007-09-9

j-rel hkl

1

1 1 U 0 4 C 1 • \i\JC

1

1 0 1 S>Q 1 97 Corn Wpqf NvarW NY 9 7P7 1

1 0 3

">c • c.^c. PQ9 ft7 O ( 1

1 0 5

1

1 nnuu 11 1 2

ll O Q "3 A Color

Dark svAV 2.114 0 0 8

1 Qf)QR ^7 1 0 7

1 7?fi? If! 1 1 6 CO Avfi 5?vmmptpv r*las5?lfl oat ions 1 fiOQS 1 1 0 9 J \ • 1107flQ

1 . I>30 ( o 0 0 opau6 Qrxarto nr»r4iir\ uroup Til /amH f 1 li 1 ^ 1 * w ama ^ 1 1 1 ^ 2 2 0 4

1 ,1(094 I? 0 0 12 66 • 262

l| 2 1 1 fi7 llQ

L/d l«d Li^XXC^UJLVi^ll dl lU dlldXjOJiO {Jdl dlllC U 1 O 1 ^7ftft c13 1 0 1

fi7 Q^n

1 QRori 1 .^DjU 1 Q1 7

•5tL 1 3 AO line

^0 OLdilUdt U n 1 Qlll I • ! U

1

1 1 10 7n nftn Qr»anTioH irk ll HO pfi r>

1 5 ( J •

*^ J J 0(1''®^) ±1 1 OC^li 1 o

c 0 8 f 3 . f 00

1 9ri7Q 1 9 c. 1 7 7Q 9Q

11 . 9nnR c.\3\jj 1 n 1

1 0 13 7Q ft "^n fpv^t'al jr o i/dx X\^{^1 1 DffpanVil di^iiJL^r* pon^fanl"^ Va>\jiii7Udiiifw of\Ji- t"ht^ uii-iiO ^dui^xc ^amnlp

1 1 ni 6 7 2 2 0 Aft 7^1

1 nfit^Q 1 . UUy

1 2 2 4

1 . 0600 7 1 0 15 c/a = 5.M259 1 0S69 5 0 0 16

V = 1 fiij ?<=; fl3

1 .0451 7 2 0 12 7 " • 7 w

7 - ft 1 T

1 Ll 3 0 1 QC QQQ

1 fT^Pll J 2 1 1

7U • Z? 1 V

1 .021

3J

3J 0 3 Q77 1 • 871 'J 1

' n qq?Q J

3J 0 5 1 ni 7SS

r x^ui Co uid X b 1 2

3J 1 2 10*^ 778

Ton ((.'»V.UM, JD^ M - 1 fift 7 20 1 00. r n Q77Q 1 7 Oc. 2 8 inli n'3fl u . 7Pt

c. 3 0 7 107 ^"57 0 Qt^l 1 2 2 1 13 1 08. 1 78

Conunents 1

1 nU

1

1 0 17 1 nft 77U

I ne s^ruci^urc was ue&erniineu oy ivicooxJLng \iri U • 7

3J 1 6 1 1 1 7ftft There is an orthorhombic high temperature form (#2).

The temperature of data collection was approximately 0.87637 13 2 1 15 123.036

25. CC. 0.87464 11 2 0 16 123.455

0.86805 5 2 2 12 125.094

0.86421 13 1 1 18 126.082

Additional patterns 0.85435 6 3 2 3 128.743 PDF card 6-0635

0.85151 21 3 1 10 129.547

References

#1. Kiessling, R. Acta Chem. Scand.(1947) 1,893.

#2. Post, B. and Glasser, F.W.

J. Chem. Phys.(1952) 20,1050.

127
Tungsten Carbide, a-WpC

CAS registry no. 12070-13-2

d(A) jrel hkl 26(0)

Sample 2.596 25 1 0 0 34.524

The sample was obtained from CERAC, Inc., Milwaukee, 2.364 22 0 0 2 38.029

WI

.

2.2757 100 1 0 1 39.569

1 .7478 17 1 0 2 52.300

1 .4986 14 1 1 0 61.861 Color

Dark gray 1 .3469 14 1 0 3 69.769

1 .2975 2 2 0 0 72.839

1 .2657 12 1 1 2 74.979

Symmetry classifications 1 .2514 10 2 0 1 75.984

Crystal System Hexagonal 1 .1821 2 0 0 4 81 .328 Space Group P3ml (164) Pearson Symbol hP3 1.1377 3 2 0 2 85.226

1 .0756 2 1 0 4 91 .472

1 .0018 3 2 nu 100.510 Data collection and analysis parameters 0.981

1

1L 2 1 0 103.472

Radiation CuKui 0.9607 5 2 1 1 106.614

2 6 standard W 0.92812 3 1 1 4 112.189

Scanned to 5.0° 26 0.90609 1 2 1 2 1 1 6.452

od-^^i) ±1 0.88840 2 1 0 5 120.239

0.87384 1 2 0 4 123.650

0.86514 1 3 0 0 125.841 Crystallographic constants of this sample

a = 2.99704 (9) A 0.83287 3 2 1 3 135.299

c = 4.7279 (3) 0.81244 2 3 0 2 142.932

c/a = 1 .5775

V = 36.78 A^

Density (calc.) = 17.144 g/cm

Figures of merit

= 93. 0(. 0085, 28)

= 250.2

Comments

The structure was determined by Metcalfe (//I). 3-W2C, with an orthorhombic superlattice cell

4 times the volume of the hexagonal cell above, was made by Rudy and Windisch (#2) by quenching . W2C from above 2000''C. The mean temperature of data collection was 23.5°C.

Additional patterns

PDF card 2-1134

PDF card 20-1315

References

#1 . Metcalfe, A.G.

J. Inst. Met. (1947) 73.591.

#2. Rudy, E. and Windisch, S. J. Am. Cerara. Soc.(1967) 50,272.

121
Vanadium Carbide, VgC.

CAS registry no. 1207-10-9

fif fli rrel u/ 1 D \ /

Sample R AQ "3 Q 1 1 U The sample was obtained from Aesar Division of 4.814 C

1

1 1 11 Johnson Matthey, Inc., Seabrook, NH, n 2 1 0 23 .848

J . MUM 2 2 1 1 c.\j . 1 y f

1

L

•3 1 1 fiQO Color

Very dark gray 2 . 405 > M 2 2 2 ^ / • j-)o

2J n 2.2282 1 L

•3 2 I HO ,450

Symmetry classifications 2 . 0829 inn n n H 3 . H 1 U Crystal System Cubic 1

1 qJ

•3J Space Group Pi, 32 (213; Pearson Symbol cP60 1

1 1( c.

1

1 1 ^7

1 L :?J

\J 2 J

\

• jW7

1 . 6346 1 J

] 0 Data collection and analysis parameters 1 P>n37 1

Cl

-J 1 1 R7^ li 1 li

/ .HIM Radiation CuKa^ cD

p nU

c;Q Dy * 707 ( <j { Wavelength 1.5405981 A 2e Standards FP Si 1 _ 521

2

2 _3 pc

1

1 fin Aijfi Scanned to 5.0° 26 1 .4733 56 4 4 0 63.045

oCl"^® ) ±1 1 .2860 1 5 4 1 73.595

JM 5 2 2

1 .2425 1) 5 0 7fi I \J . 6?7 UC ( Crystallographic constants of this sample

a = 8.33409 (11) A 1 ??R7 1 L 5 J 1 77 fiilR 1 ( . u H :3

1 .2028 17 4 4 4 79.649

V = 578.86 A^ 1 .1785 IL 5 5 0 81 .634

Z = 4 1 . 1 670 l -/ 82 . 61

2

Density (calc.) = 5.641 g/cm^ 1 . 1 446 2 7 2 0 84.593

1 . 1 340 1 7 2 85 . 576 Figures of merit 1 .0944 IL 7 3 0 89.469

F30 = 64. 9( .0091 , 51

)

1 .0851 IL 7 3 1 90.450

= .96.0 1 ,0670 \ 5 0 92.424

1 L 5 -J 1

Comments 1 . 041

9

QJ 3 0 0 95 . 351 The symmetry classification was given by de Novion et 1 .0258 1 L 7 T 97 . 337

al. (#1). The stronger reflections can be indexed 1 .0183 1 L 7 J J 98 ^0^ on a subcell, NaCl type, having a=4.l67 A. 1 .0034 2 7 14 2 1 00 . 299 The mean temperature of data collection was 22.2°C. 0.9688 •] 7 5 0 1 05 . 324

Additional patterns 0 .9624 7 5 1 106.341 PDF card 23-1468 0.9560 15 6 6 2 107.369

PDF card 25-1002 0.9498 1 8 3 2 108.389

Kordes (#2) n 0*3 1

7

u . 1 { « n 1III. 1 1 R^n D^\J

1 T

1 Li Q 1 n 1 1 3 . « *1

0

References

#1. de Movion, C. et al. r\ Q n A u . y u^y

D

Q 71 <;u

lift Ron

C. R. Seances Acad. Sci., Ser. B(1966) 0.89870 2 7 6 1 1 17.990

2638,775. 0.87841 1 7 5 4 122.547

#2. Kordes, D.

0C, Q0 _3 £L 1 ^0 . 1 \j J Phys. Status Solidi (1969) 26,K103 U • oi)y Oil 0C. Q J C. 107 pQA

0.85059 22 8 4 4 129.810

0.84188 1 7 7 0 132.406

0.83763 IL 7 7 1 1 33.741 0.82926 5 10 1 0 136.526

0.82517 IL 10 1 1 137.975

0.80951 IL 9 5 0 144.188

0.80569 1 9 5 1 145.910

0.80196 14 10 2 2 147.693

129
VanadluB Nitride, VN

24646-85-3

Jpel cl( A) hkl 26( " )

Sample 2.3896 66 1 1 1 37.611 The sample was obtained from CERAC, Inc., Milwaukee, 2.0698 100 2 0 0 43.697

WI. 1 .46338 40 2 2 0 63.523

1 .24804 17 3 1 1 76.225

1 .19486 1

1

2 2 2 80.283

Spectrographlc analysis (wt.i, CERAC, Inc.

)

0.01-0.1 Al, Si, Zr 1 .03478 3 4 0 0 96.217

0.005-0.05 Fe, Mg 0.94959 2 3 3 1 108.425

0.001-0.01 Bi, Ca, Cr, Cu, Mn, Nb, Ni, Sn, Ti 0.92553 8 4 2 0 1 12.667

0.84491 7 4 2 2 131 .481

Color

Brownish black

Symmetry classifications

Crystal System Cubic

Space Group Fm3m (225) Pearson Symbol cF8

Structure Type NaCl

Data collection and analysis parameters

Radiation CuKa^ Wavelength 1.5405981 A 26 Standard W Scanned to 5.0° 28 od"^®^) ±2

Crystallographic constants of this sample

a = 4.13916 (4) A

V = 70.91 a3

Z = 4 Density (calc.) = 6. 083 g/cm^

Figures of merit

Fg = 454. 0(. 0022, 9) Mg is greater than 1000.

Comments

• The structure was studied by Becker and Ebert (<f1). The mean temperature of data collection was 23.3°C.

Additional patterns

PDF card 25-1252

Reference

M. Becker, K. and Ebert, F. Z. Phys.(1925) 31 .268.

130
IttriuB Hltrlde. TM

CAS registry no. 25764-1 3-0

Sample

The sample was obtained from Alfa Products,

Thlokol/Ventron Division, Danvers, MA. It was run

In a dry atmosphere because of its sensitivity to humidity.

Color

Black

Symmetry classifications

Crystal System Cubic

Space Group Fm3m (225) Pearson Symbol cF8

d(A) jrel hkl 29(0)

2.825 100 1 1 1 31 .6145 2.1J47 86 2 0 0 36.704

1 .7298 2 2 0 52.887

1 1|*7C|| 20 3 1 1 Co li D 02 . 9*40

1 .'4126 13 2 2 2 66.093

1 .2237 5 ^ 0 0 78.023

1 . 1 226 8 3 3 1 86.654

1 .09^46 10 n 2 0 89.456

0.9990 8 4 2 2 100.896

0.9119 5 5 1 1 109.725

0.86528 2 i| i) 0 125.804

0.82730 6 5 3 1 137.214

Data collection and analysis parameters

Radiation CuKa^ Wavelength 1 .5405981 A 28 Standard Si

Scanned to 5.0'> 26

0(1'*®^) ±1

Crystallographlc constants of this sample

a - 4.8944 (2) A

V - 117.25 a3

Z - 4 Density (calc.) = 5.830 g/cm^

Figures of merit

F,2 80. 9(. 0124, 12)

2

" 386.6

Comments

The structure was determined by Kempter et al. (#1).

The mean temperature of data collection was 23.5''C.

Additional patterns

Kempter et al. (#1

)

Reference

#1. Kempter, CP., Kirikorian, N.H., and McGulre, J.C.

J. Phys. Chem.(1957) ^,1237.

131
Zlno Nolybdenwm Oxide,

Synonym

Zlno molybdate

Molybdenum zinc tetraoxide

CAS registry no. 13767-32-3

Sample

The aample was prepared by heating an equlmolar

mixture of ZnO and MoO^ at esO'C for 20 hours with

periodic grinding.

Color

Colorless

Symmetry classifications

Crystal System Trlclinic

Space Group PT (2) Pearson Symbol aP36

Data collection and analysis parameters

Radiation

Wavelength

29 Standard

Scanned to

CuKa^

1 .5405981

Ag

5.0° 29

±3

Crystallographic constants of this sample

a = 8.3678 (8) k

b = 9.6916 (8)

c = 6.9643 (6) a = 106.872 (8)°

e = 101 .726 (8) Y = 96.734 (8)

a/b

c/b

0.8634

0.7186

V = 519.75 a3

Z = 6 Density (calc.) = 4.319

Figures of merit

F-.Q = 104. 7(. 0073, 39)

= 45.3

g/cm-

'20

Comments

The structure was determined by Abrahams (#1).

A monocllnic polymorph of ZnMoOj^ is reported by

Young and Schwartz (#2).

The mean temperature of data collection was 23.9°C.

Additional patterns

PDF card 25-1023

References

#1 . Abrahams, S.C.

J. Chem. Phys.(1967) 46,2052.

#2. Young, A. P. and Schwartz, CM.

Science (Washington, D.C.)(1963) 141,348.

d(A) jrel hkl

0 9.702

D .092 0 "1 13.219

6.455 5 0 11 13.707

5.537 13 1 15.994

5.270 4 -1 -1 1 16.810

4.720 4 1 -1 1

1 18.784

4.61

15 0

1

1 19.235

4.580 14 -1 19.367

4.555 17 0 c \j 19.472

4.512 6 1 0 1 19.659

4.329 5 -1 2 0 20.498

4 ,024 7 2 0 0 00 ATA 22,070

3.969 12 -2 1 0 22.384

3.923 16 1 -r>c

1

1 22.650

3.879 34 -2 0 1 + 22.911

3.678 89 1 p 24.177

3.599 1

1

1

1 1

1 0 )l TIT 2'(.717 3.551 4 -2 1

1 ] 25.055

3.450 14 2 n 25.806

3.408 61 0 -1 2 26.130

3.381 45 -1 -1 2 26.336

3.344 1 00 -2 0c n

Oil Cod 3.293 18 -1 n c 27.055

3.260 14 0 2 1 27.333

3.230 29 2 -1 1 + 27.598

3.171 19 0 J 1 28.122

3. 1 57 1 Q

1 0 0 -2 2 28 . 241 3.088 8 2 n\j 1

1 28.894

3.061 15 -1 cp 29.152

3.037 6 0 3 0+ 29.384

3.005 7 2 C

1

1 29.701

2.971 31 -2 -Pc.

1

I 30.055

2.941 4 1 1 C,p 30.367

2.894 4 -2 p 30.871 2.873 5

-1 1 2 31 .101

2.832 6 1 _p P 31 .562 2.778 1

0

1 0

c.

1

1 32. 1 94 2.773 19' 0

1

1 c. 32.254

2.766 20 1 nu p + 32.340

2.71 6 8 -3 1 0 32.957

2.681 35 3 U n

U 33.389

2.644 29 -2 1

1 d 33.877

2.634 14 -2 34.008

2.585 5 2 3

1

1 34.677

2.581 6 -1 c. 34.734

2.533 6 -1 3 1 35.413

2.5165 1 4 1 -3 2 35.649

2.4579 9 0 3 1 36.528

2,4506 9 3 1 0 36.641 2.4259 4 1 1 2 37.028

2.4050 16 0 -4 1 + 37.361 2.3960 13 -1 2 2 37.506

2.3832 5 2 -1 2 37.715

2.3571 6 2 -2 2 38.150

2.3384 7 -3 -1 2 38.467

continued

132
Zlno Molybdenum Oxide, a-ZnHoOj| (continued)

dC A) hkl 2e( °

)

2. 3084 15 -1 4 0 38.986

2.2867 7 -3 -2 1 + 39.371 2.2832 10 3 0 1 39.434

2 . 2766 6 0 4 0+ 39.554

2.2631 4 -1 -2 3+ 39.800

2.2566 h4 2 0 2 39 .91

9

2.2295 14 -3 3 0 + 40.425

2.2208 1

1

-1 0 3 40.590

2.2035 2 1 3 1 40 .923

2. 1924 3 2 -3 2 41 . 1 39

2. 1 671 1 0 2 -4 1 41 .643 2.1638 10 -2 4 0 41 .709

2. 1561 3 1 -4 2 41 .865

2.1 505 3 0 0 3 41 .979 2.1416 4 3 2 0+ 42. 1 61

2.1316 4 -2 0 3 42 . 370 2.1260 4 3 -3 1 42.485

2.1054 2 0 -3 3 42.923

2. 0958 7 -3 3 43. 1 28 2.0902 1 0 4 0 43 . 249

2.0872 8 3 1 43.315

2.0744 1

1

-2 3^ 43.595

2.0708 9 1 2 2 43.675

2.0477 3 1 0+ 44.195

2. 0300 1

9

1 3 44.601

2.01 61 2 4 1 44.925

1 .9950 2

I]

3 2 45.427

1 .9831 7 -4 -1 1 + 45.713

1 .9748 1 -2 -4 1 45.918

1 .9594 21 1 0 3+ 46 .299

1 .9546 20 -4 2 1 46 . 41

9

1 .9494 8 -3 -1 3+ 46.550

1 .9409 1

1

-2 -4 2 46.767

1 .9377 1

1

-4 0 2 + 46.847

1 .9296 6 -3 0 3 47.057

1 .9235 6 -3 4 0+ 47 . 21

4

1 .8989 10 2 3 1 + 47.863

1 .8927 10 3 -4 1 48.031

1 .8841 6 -3 -2 3 48 .264

1 .8650 1 0 -5 2 48.791

1 .8479 7 3 2 1 + 49 . 271

1 .8418 7 4 -2 1 49.445

1 .8390 5 2 4 0 49.527

1 .8315 1 -3 1 3 49.744

1 .8259 3 -4 -2 1 + 49.905

1 .8218 2 0 5 0 50.027

1 .8063 6 1 4 1 50.484

1 .7983 6 -3 4 1 + 50.727

1 .7912 10 -2 5 0+ 50.941

133
Zinc Nitride, Zn^.

CAS registry no.

1 31 3-'l9-l jrel d( A) hkl 2e( °)

Sample 3.991 12 1 1 22.255

The sample was obtained from Alfa Products, 3.456 1 2 2 0 25.754

Thiokol/Ventron Division, Danvers, MA. It contained 2.824 12 2 2 2 31 .657

a small amount of ZnO. 2.614 100 3 2 1 34.280

2.445 89 4 0 0 36.728

Color 2.305 1 4 1 I 39.046

Black 2.186 IL 4 2 0 41 .270 2.0847 63 3 3 2 43.370

1 .9957 14 2 2 45.410

Symmetry classifications 1 .9176 3 4 1 47.368

Crystal System Cubic

Space Group Ia3 (206) 1 .7853 7 5 2 1 51 . 1 22 Pearson Symbol cl80 1 .7286 67 4 4 0 52.925

1 .6297 2 6 0 0 55.414

1 .5861 4 6 1 \ 58.112 Data collection and analysis parameters 1 .5458 IL 6 2 0 59.777

Radiation CuKa-i Wavelength 1.5405981 A 1 .5088 1 5 4 1 61 .400 26 Standard Ag 1 .4741 2 6 2 2 63.010

Scanned to 5.0° 26 1 .441

4 6 3 1 64.623

od"^®!) ±1 1 .41 13 9 4 4 4 66.159

1 .3830 3 5 4 3 67 .695

Crystallographic constants of this sample 1 .3552 1 6 4 0 69.278

a = 9.77687 (14) A 1 .3307 26 7 2 1 70.745

1 .3066 IL 6 4 2 72.252

V = 934.54 1 .2418 18 6 5 1 76.680

Z = 16 1 .2221 4 8 0 0 78.145

Density (calc.) = 6.373 g/cm^

1 .2032 IL 7 4 1 79.61

6

1 .1859 IL 6 4 4 81 .017 Figures of merit 1 .1522 IL 6 6 0 83.908

F30 = 84. 5(. 0108, 33) 1 .1370 IL 7 4 XD 85.299

'^20 ^ 128.1 1.1216 1 L 6 6 2 85.750

1 .1071 5 7 5 2 88.179

Comments 1 .0932 4 8 4 0 89.601

The structure was determined qualitatively by Juza 1 .0543 6 9 2 1 93.881 and Hahn ( #1 )

1 . 0422 1 6 5 4 95.309

The mean temperature of data collection was 24.3°C. 1 .0306 1 8 J 1 95.737

1 .0085 3 9 3 2 99.609

Additional patterns 0.9979 4 8 4 4 101 .060 PDF card 10-256 0.9875 1 9 4 1 102.536

0.9812 IL 0 0 0 103.456

0.9680 T.J 1

0

1

•] 105.456

#1 .TiJ7a R and Hahn H 0.9496 IL 9 4 3 108.424

7 Anore Allc Chem (1Q40) 244 125 0.9321 5 10 J 1 111. 455 0.9077 IL 10 4 0 1 16.122

0.9000 1 9 6 1 117.713

0 .87094 4 1

0

1

I 124.367

0.86416 IL 8 8 0 126.096

0 .84455 I] q 7 2 1^1 SQO

0.83832 IL 10 6 0 133.519

0.83225 IL 11 4 1 135.505

0.82050 1 9 6 5 139.707

0.80919 1 9 8 1 144.329

0.79825 3 10 7 1 149.584

0.79300 1 12 2 2 152.512

134
Zirconium Carbide, ZrC

CAS registry no.

1 on^f^— 1 ii—'i rrel

J. hkl Pflf " 1

Sample i UU 1

1 1 n]i 1 33 • 041

111^ odllipXt; WclO iJUUctXIlCU 11 vJlll HCOClI L/lVi.Ol'^Il Ui a? C U U on -3^3 jO . 3 JO 62 2 2 0

1 lil liQ o3 1

1 '?Rl]7 1 • jDM f 1 Q o

C 2 2 Color

Vtiry dsirk grsy 1 . 1 735 1 0 14 0 0 82 . 051

1 .0768 20 3 3 1 91 .340

1 .0494 23 2 0 94.455

Symmetry classif icationa 0.9579 17 i) 2 2 107.061 Crystal System Cubic 0.90312 15 5 1 1 1 17.064

Space Group Fm3m (225) Pearson Symbol cF8 0.82961 6 4 0 136.405 Structure Type Isostructural with NaCl

Data collection and analysis parameters

Radiation CuKa-i Wavelength 1.5405981 A 26 Standard W Scanned to 5.0° 26

o(l''«l) ±2

Crystallographic constants of this sample

a - 4.6930 (2) A

V - 103.36 a3

Z - 4 Density (calc.) » 6.634 g/cm-'

Figures of merit

F^i = 115. 2(. 0087, 11) M^l = 577.6

Comments

The structure was studied by van Arkel (#1).

The mean temperature of data collection was 24.0°C.

Additional patterns

PDF card 19-1487

Sedi^^y et al. (/^2)

References

#1 . van Arkel, A.E. Physica (The Hague) ( 1924) 4^,286. #2. Sedivy et al. Freiberg. Forschungsh. B(1968) 8^,95.

135
Zirconium Nitride, ZrN

CAS registry no. 25658-42-8

Sample

The sample was obtained from A. D. Mackay, Inc., New

York City. It also contained a small amount of

zirconium.

Symmetry classifications

Crystal System Cubic

Space Group Fm3m (225) Pearson Symbol cF8

Data collection and analysis parameters

Radiation CuKa,

Wavelength 1.5405981 A 29 Standard Si

Scanned to 5.0° 26

- ±1

d(A) jrel hkl 26(»)

1 nn 1 1 1 p pAQl 74 0 0 oq opq

1 • u 1 oo c. 2 0 Rfi Aoc

1 .3802 24 3

1

1 1 67.852

1.3214 9 2 2 2 71 .314

1 1 4144 2 0 0 84 .61

1

1 .05016 5 3 3 1 94.362

1 .02369 6 4 2 0 97.610

0.93441 3 4 2 2 111.049

0.88096 3 5 1 1 121 .944

0.80918 3 4 4 0 144.333

Crystallographic constants of this sample

a = 4.57756 (10) A

V = 95.92 a3

Z = 4 Density (calc.) = 7.287 g/cm^

Figures of merit

F^^ = 203. 7(. 0049, 11)

^ is greater than 1000.

Comments

The structure was qualitatively determined by Houska

(#1).

The mean temperature of data collection was 23.7°C.

Additional patterns

PDF card 2-956 ' PDF card 31-1493

Swanson et al. (#2)

Reference

#1 . Houska, C. R. J. Phys. Chem. Solids, 25, 359.

#2. Swanson, H. E., McMurdie, H. F., Morris, M. C. and Evans, E. H. Natl. Bur. Stand. (U. S.) Monogr. 25, 5., 80.

136
The multi-volume cumulative Indices will be published In 1986 and every other year thereafter.

The mineral name Index for this Issue follows.

Mineral Name Index, Sec. 21

Page

Archer Ite, KH2PO1, 101 Bousslngaultlte, (NHi,)2 Mg (S0j,)2 • 6H2O

Bromelllte, BeO 38 •Chalcopyrlte, CuFeSg. 69 Cohenlte, Fe^C 72 Cyanochrolte, KpCu (S0i,)2 • 6H20 99 *Enarglte, CuoAsSij 68 Ferdlslliclte, FeSl2 73 Fluorlte, CaF2 52 Gehlenlte, Ca2Al2S10Y. 50 Hardystonlte, Ca2ZnSl20y. 55 Mohrlte, (NHj,)2Fe(S0i,)2 • 6H2O 10 Newberylte, MgHPOj, • 3H20 83 Tephrolte, Mng SI Oj, 92

•Natural mineral.

137 T:rU.8. aOVERNMENT PRINTINO OFFICE: 1985 i<61 lOS 20219
NBS.n4A (REV. 2-80) U.S. DEPT. OF COMM.

BIBLIOGRAPHIC DATA

SHEET (See instructions)

1. PUBLICATION OR

REPORT NO.

NBS/MN-25/Sec.21

2. Performing Organ. Report No, 3. Publication Date

September 1985

4. TITLE AND SUBTITLE

Standard X-ray Diffraction Powder Patterns

Section 21 - Data for 92 Substances

5.AUTH0R(S) M. C. Morris, H. F. McMurdie, E. H. Evans, B. Paretzkin, H. S. Parker,

C. R. Hubbard, W. Wong-Ng, and D. Gladhill

6. PERFORMING ORGANIZATION (If joint or other than NBS, see instructions)

NATIONAL BUREAU OF STANDARDS

U.S. DEPARTMENT OF COMMERCE

GAITHERSBURG, MD 20899

7. Contract/Grant No.

8. Type of Report 8i Period Covered

Final

9. SPONSORING ORGANIZATION NAME AND COMPLETE ADDRESS (Street. City. State. ZIP)

JCPDS - International Centre

for Diffraction Data

1601 Park Lane

Swarthmore. PA 19Q81

10. SUPPLEMENTARY NOTES

Library of Congress Catalog Card Number: 53-61386

CH Document describes a computer program; SF-185, FlPS Software Summary, is attached.

11. ABSTRACT (A 200-word or less factual summary of most significant Information. If document Includes a significant

bibliography or literature survey, mention it here)

Standard x-ray powder diffraction patterns are presented for 92 substances. These

patterns, useful for identification, were obtained by automated diffractometer

methods. The lattice constants from the experimental work were refined by leastsquares methods, and reflections were assigned hkl indices consistent with

space group extinctions. Relative intensities, calculated densities, literature

references, and other relevant data are included.

12. KEY WORDS (Six to twelve entries; alphabetical order; capitalize only proper names; and separate key words by semicolons)

crystal structure; densities; lattice constants; powder patterns; relative

intensities; standard; x-ray diffraction.

13. AVAILABILITY

fxl Unlimited

I I For Official Distribution. Do Not Release to NTIS

["XI Order From Superintendent of Documents, U.S. Government Printing Office, Washington, D.C.

20402.

[^3] Order From National Technical Information Service (NTIS), Springfield, VA. 22161

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PRINTED PAGES

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