standard X-ray Diffraction

Powder Patterns

National Bureau pf GitTidsidL

APR 2 9 1974

Section 11-Data for 70 Substances

Howard E. Swanson, Howard F. McMurdie, Marlene C. Morris,

Eloise H. Evans, and Boris Paretzkin

Assisted by Johan H. de Groot and Simon J. Carmel

Institute for Materials Research

National Bureau of Standards

Washington, D.C. 20234

U.S. DEPARTMENT OF COMMERCE, Frederick B. Dent, Secretary

NATIONAL BUREAU OF STANDARDS, Richard W. Roberts, Director

Issued February 1974
Library of Congress Catalog Number: 53—61386

National Bureau of Standards Monograph 25

Section 11 —Data for 70 Substances

Nat. Bur. Stand. (U.S.), Monogr. 25—Sec. 11, 134 pages (Feb. 1974) CODEN: NBSMA6

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CONTENTS

Page

Introduction 1 Experimental patterns:

Aluminum bismuth oxide, AlLjBi20g 5 Aluminum nitrate hydrate, Al (NO3) 3 -91120. . . 6 Aluminum tungsten oxide, Al2(WOit)3 7 Ammonium copper fluoride, NHijCuF3 8 Ammonium formate , NH4HCO2 9 Ammoniiam lead chloride, (NHit)2PfciClg 10 Ammonium manganese chloride hydrate

,

(NHi+) 2MnClit-2H20 11 Barium hydroxide phosphate, BasCOH) (P0i^)3. 12 Barium lead chloride, BaPbClit 13 Barium nitrate (nitrobarite)

,

Ba(N03)2 (revised) 14 Cadmium bromide chloride, CdBrCl 15 Calcium aliminum hydroxide, Ca3Al2 (OH) 12 • • 15 Calcium chloride (hydrophilite) , CaCl2.... 18 Cesium cobalt chloride, Cs2CoClit 19 Cesium copper chloride, Cs2CuCl4 20 Cobalt chloride hydrate, CoCl2-2H20 22 Cobalt chloride hydrate, CoCl2'6H20 23 Cobalt fluoride hydrate, CoF2-4H20 24 Copper fluoride hydrate, CuF2 -21120 25 Europium phosphate , EuPOi^ 26 Glucose, D, alpha, (dextrose), C6Hi206----

Indium sulfide, In2S3 30 Iron chloride hydrate, FeCl2 -21120 32 Lead bromide chloride, PbBrCl ,. 33 Magnesium bromide hydrate, MgBr2-6H20 35 Magnesium chloride hydrate (bischofite)

,

MgCl2-6H20 37 Manganese chloride hydrate, MnCl2 •2H2O. . . . 38 Mercury ammine chloride, Hg(NH3)2Cl2 39 Neodymium phosphate, NdPOi^ 40 Nickel chloride hydrate, NiCl2-6H20 42 Nickel fluoride hydrate, NiF2 -41120 43 Potassium bromide iodide, KBr 33I 57 44 Potassium bromide iodide, KBr 57! 33 45 Potassium cobalt fluoride, K2CoFij 46 Potassium tungsten oxide, K2W0it 47 Sodium bromide chloride, NaBr 33CI 57 49 Sodium bromide chloride, NaBr 57CI 33 50 Sodium carbonate sulfate, Na4C03SOit 51 Sodium carbonate sulfate (burkeite)

,

Na6C03 (S0i,)2 52 Sodium carbonate sulfate, Na6C03 (SO^t) 2 • • • • ^3

Sodiiim carbonate sulfate. Nag (CO3) 2S0i(. . . . 54 Sodium chromium oxide sulfate,

Naij (CrOij) (SOit) 55 Sodium magnesium carbonate (eitelite)

,

Na2Mg (003)2 56 Sodium sulfate, Na2S04 57 Strontiiam chloride hydrate, SrCl2 - 2H2O. . . . 58 Strontium chlor.ide hydroxide phosphate,

Sr5Cl^e50H,35(P04)3 60 Strontium oxide hydrate, Sr02 -81120 61 Strontium phosphate, alpha Sr2P207 62 Strontium phosphate, alpha Sr3(POit)2 64 Sucrose, C12H22O11 56 Zinc ammine bromide, Zn(NH3)2Br2 68 Zinc fluoride hydrate, ZnF2 -41120 69

Page

Calculated patterns:

Calcium bromide , CaBr2 70 Calcium chloride hydrate, CaCl2-4H20 73 Chromium chloride, CrCl2 77 Copper aluminum, CugAlt, 79 Copper cadmium, CusCdg 81 Copper hydrogen phosphite hydrate,

CUHPO3-2H20 83 Cysteine, L, HSCH2 -CH (NH2) -COOH 86 Iron fluoride hydrate, FeF2-4H20 90 Lithium hydroxide hydrate, Li OH -1120 92 Magnesium chloride (chloromagnesite)

,

MgCl2 94 Manganese oxide (partridgeite)

,

alpha Mn203 (revised) 95 Manganese oxide hydroxide, groutite,

alpha MnOOH 97 Octahydro-1 ,3,5, 7-tetranitro-l ,3,5,7-

tetrazocine (alpha HMX) Ci+HsNgOg 100 Octahydro-1 ,3,5, 7-tetranitro-l , 3,5,7-

tetrazocine (beta HMX) CitHgNgOg 102 Potassium zinc bromide hydrate,

KZnBr3-2H20 104 Potassium zinc iodide hydrate,

KZnl3-2H20 107 Sodium D-tartrate hydrate,

(CH0H-C02Na) 2-2H20 110 Yttrium titanium oxide, Y2Ti05 113

Cumulative indices

(Circular 539, volumes 1-10 and

Monograph 25, sections i-ii)

1. Inorganic 116

2. Organic 127

3. Mineral 128

iii
Errata

Circular 539

Volume 2, page 30. In column 2, the density of PbO (red) should be 9.334 g/cm^

Volume 4, page 60. In the table column 4, the d-spacing 3.36 should be 2.36.

Volume 6, page 60. In the table column 2, the d-spacing 2.75 should be 1.75.

Volume 7, page 29. In the table, the NBS d-spacing 1.426 should be 1.406.

Monograph 25

Section 4, page 31. In the reference 4, the formula should be KCgHi^COOH-COO.

Section 7, page 2 Section 8, page 3 Section 9, page 3 Section 10, page 3

In each section, the formula for L should be: P

l+cos^2e

p sin'^GcosQ

Section 8, page 3. The formula for B should be:

B = 4

51 1P22P33

a*2b*2c*2

Section 9, page 115. The index entry for ammonium chloroosmate , (NHi^) 20sClg , should be Sec. Im, pg.

Section 10, page 11. In the sample description, line 2, BrF2 should be BaF2.

STANDARD X-RAY DIFFRACTION POWDER PATTERNS

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

Royal Road, Springfield, Virginia, 22151. Where these publications are identified with a number, it must be used in ordering. They are available in hardcopy or microfiche; the price is not fixed and

will be furnished on request.

NBS Publication Number NBS Publication Number

Vol\ame

Volume

Volume

Volume

Volume

Volume

Volume

Volume

178 902 PB 178 903

.PB 178 904 PB 178 905

178 906 PB 178 907

,PB 178 908

,PB 178 909 PB 178 910

,PB 178 911

Monograph 25, Section 1 PB 178 429 Section 2 PB 178 430

Section 3 PB 178 431 Section 4 Section 5 Section 6 Section 7 Section 8 PB 194 872 Section 9 COM 72-50002

Section 10 COM 72-51079

iv
STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Section 11. — Data for 70 Substances

by

Howard E. Swanson, Howard F. McMurdie , Marlene C. Morris^

Eloise H. Evans, and Boris Paretzkin^

Assisted by Johan H. de Groot and Simon J. Carmel

Standard x-ray diffraction patterns are presented for 70 substances. Fifty-two

of these patterns represent experimental data and 18 are calculated. The experimental

x-ray powder diffraction patterns were obtained with an x-ray diffractometer . All

d-values were assigned Miller indices determined by comparison with computed interplanar spacings consistent with space group extinctions. The densities and lattice

constants were calculated and the refractive indices were measured whenever possible.

The calculated x-ray powder diffraction patterns were computed from published crystal

structure data. Both peak height and integrated intensities are reported for the calculated patterns.

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

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

INTRODUCTION

The Powder Diffraction File is a continuing

compilation of diffraction patterns gathered from many sources. Produced and published by the Joint

Committee on Powder Diffraction Standards,^ the File is used for identification of crystalline

materials by matching d-spacings and diffraction

intensity measurements. Under the partial spon- sorship of the Joint Committee, the program at the National Bureau of Standards contributes new

data to this File. Our work also aids in the

evaluation and revision of published x-ray data

and in the development of diffraction techniques.

This report presents information for 70 compounds

(52 experimental and 18 calculated patterns) , and

is the twenty-first of the series of "Standard

X-ray Diffraction Powder Patterns."'*

, Consultant and Research Associates, respectively, of the Joint Committee on Powder Diffraction Standards Associateship at the National Bureau of Standards.

Joint Committee on Powder Diffraction Standards,

1601 Park Lane, Swarthmore, Pa. 19081. This

Pennsylvania non-profit corporation fxinctions in cooperation with the American Ceramic Society,

the American Crystallographic Association, the American Society for Testing and Materials, The

Clay Minerals Society, The Institute of Physics,

the Mineralogical Association of Canada, the

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

National Association of Corrosion Engineers, and

the Societe Fran9aise de Mineralogie et de Cristallographie.

'*See previous page for other published volumes.

EXPERIMENTAL POWDER PATTERNS

Sampl e . The samples used to make NBS patterns

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

Appropriate annealing or recrystallization of the

sample improved the quality of most of the patterns. A check of phase purity was provided by

indexing the x-ray pattern.

Optical data, color , a microscopic inspection

for phase purity was also made on the non-opaque materials during the refractive index determination . The latter was done by grain-immersion

methods in white light, using oils standardized

in sodium light, in the refractive index range

1.40 to 2.1 [Hartshorne and Stuart, 1970].

The names of the sample colors were selected

from the ISCC-NBS Centroid Color Charts [1965]

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

mixed with an internal standard (approximately

5 wt. percent tungsten powder). If tungsten lines were found to interfere with lines from the

sample, silver was used in place of tungsten. If the internal standard correction varied along the

length of the pattern, linear interpolations were

used. To avoid errors associated with aberrations

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

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

width. The internal standard correction for each

region was then applied to the measured value of

20. We have reported all data as Ka^ peaks

because the internal standard corrections for all regions were established in terms of the Kaj

wavelength.

1
The internal standards used were of high purity

(99.99%). The lattice consteints used for them at

25 "C are given in the table below; the 20 angles were computed using cell dimensions uncorrected

for index of refraction.

Calculated 20 Angles, CuKaj X = 1.54056 A Wo Ag „ hkl a = 3.16516 A a = 4.08641 A

±.00004 ±.00002

Tin /in o 111 38.112°

200 58.251 44.295

211 73.184

220 86.996 64.437

310 100.632

311 77.390

222 114.923 81.533

321 131.171

400 153.535 97.875

331 110.499

420 114.914

422 134.871

511 156.737

All of our spacing measurements were recorded

at 25 ± 1 °C on a diffractometer equipped with a curved lithium fluoride crystal monochromator located between the sample and the Geiger counter. Copper radiation was used and the wavelength Kaj was taken to be 1.54056 A [Bearden, 1964].

Structure, lattice constants . The space groups were listed with short Hermann-Mauguin symbols as well as the space group numbers given in the International Tables for X-ray Crystallography,

Vol. I [1952].

Orthorhombic cell dimensions were arranged

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

et al., 1944]. Monoclinic and triclinic lattice constants were transformed if necessary, in order

to follow the convention of using a cell with the three shortest edges [Crystal Data, Vol. II, 1973]

A computer program [Evans et al. 1963] assigned hk£'s and refined the lattice constants. Cell

refinement was based only upon 20q]3s values which

could be indexed without ambiguity. The program

minimized the value ^ (0obs~®calc^ ^ • '^^^ estimated standard deviations (e.s.d.'s) of the reciprocal cell parameters were determined from the inverse matrix of the normal equations. The pro- gram calculated the e.s.d.'s of the direct cell constants by the method of propagation of errors. Beginning with this issue, the e.s.d.'s derived

by the computer program have been increased by

50% in order to reflect more truly the uncertainty in the lattice constants. A similar increase

should also be applied to all lattice constants

in earlier publications of this series. In indexing cubic patterns, multiple hk£'s were not utilized in the refinement or reported. Instead,

the single appropriate index having the largest h was listed. The number of significant figures

reported for d-values varied with the symmetry

and crystallinity of each sample.

Densities . These were calculated from the NBS determined lattice constants, the Avogadro number

(6.02252 X 10^3), and atomic weights based on carbon 12 [International Union, 1961]

Intensity measurements , it was found that sam- ples which gave satisfactory intensity patterns

usually had an average particle size smaller than

10 ym, as recommended by Alexander et al. [1948]

In order to avoid the orientation effects which

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

face a rectangular cavity which extended to one end of the holder. To prepare the sample, a glass

slide was clamped over the top face to form a temporary cavity wall (see Figure 1) , and the powdered sample was allowed to drift into the end

opening while the holder was held in a vertical

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

to the x-ray beam (as shown in Figure 2) . If the sample powder did not flow readily, or was prone

to orient excessively, approximately 50 volume

percent of finely ground silica-gel was added as

a diluent. The intensities of the diffraction

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

strongest line. At least three patterns for intensity measurements were prepared for each sam- ple to check reproducibility.

Figure 1

2
Scattering factors . Whenever possible, the same scattering factors were used which the

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

International Tables for X-ray Crystallography,

Vol. Ill, [1962]. The factors were corrected for dispersion if the author had done so.

Thermal parameters . The computer program used

thermal parameter data of only two forms , the isotropic B's or the anisotropic B.j's in the following expressions: ID

(-B sin20)/A2

Figure 2

Reference intensity, — I/I ^ For refer- ''-^ —corundum

ence intensity measurements, a-Al203 (corundum) was chosen as an internal standard to be mixed

1:1 by weight with the sample. This mixture of

two components was mounted in our regular intensity sample holder (see Figures 1 and 2) , and the pattern was taken. The reference intensity was

then calculated as the direct ratio of the

strongest line of the sample to the strongest

line of corxindum (hexagonal reflection (113)). In

a few instances , the strongest line of one of the components coincided with a line of the other.

In that case, the second strongest line was measured, and the value for the strongest line was

then calculated.

CALCULATED POWDER PATTERNS

since some substances of interest are not readily available for experimental work, powder

patterns were calculated from piiblished crystal structure data. The FORTRAN program used for the computations was developed by Smith [1967] and

modified at NBS.

^-(h2Bii+k2B22+-^^633+2hk6i2+2h£Sl3+2k£623)

Other thermal parameters were converted to one of

these two forms. The isotropic parameters were

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

parameters were also used directly as given by

the structure reference; in other work, in place

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

6l 1622333

,*2

Integrated intensities . intensity calculations were based on the copper Kaj wavelength,

1.54056 A, determined by Bearden [1964]. The

integrated intensities were computed from formula

(1) :

(1) I = F^ (Lp) (FAC)

where F is the standard structure factor

FAC is the powder multiplicity

Lp = l+cos22e

sin^GcosG

Lattice parameters . Before the computations of

the patterns, changes were made as necessary in

the lattice constants in order to make then con- sistent with the revised value of the copper wavelength [Bearden, 1964] ; specifically, a published lattice constant in & was multiplied by

1.00004. Both the altered parameter and the

original published value are given. Monoclinic

and triclinic lattice constants were transformed

if necessary, to follow the convention of using a cell with the 3 shortest edges [Crystal Data,

Vol . II , 1973] .

The intensities were scaled to the strongest line

which was assigned a value of 100. Reflections were not reported which had scaled intensities of

0.7 or less.

Scale factor . For each compound, this factor

multiplied by the reported integrated intensities

will reproduce the unsealed intensities which

were derived using formula (1)

3
Peak intensities . The integrated intensities

can be transformed to a Cauchy profile with an appropriate variable half-width designated to simulate a diffractometer tracing [Smith, 1967].

The value of the half-width was chosen as 0.075° at 40° (20, CuKai). Then the intensities were

summed for the overlapping peak profiles, and the resulting new peak intensities were scaled to the

strongest peak height which was assigned a value

of 100. Reflections were not reported which had

scaled peak heights of 0.7 or less. Adjacent

peaks with nearly equal 20 values usually cannot

be experimentally resolved; therefore one composite peak was calculated in such instances. The

20 angle of this peak was assigned the hk£ of the

reflection having the greatest integrated intensity; a plus sign (+) was used to indicate additional hk£'s.

REFERENCES

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

Statistical factors affecting the intensity of x-rays diffracted by crystalline powders, J. Appl. Phys., 19, No. 8, 742-753.

Bearden, j.s. (1964). X-ray Wavelengths, u.s. At. Energy Comm. NYO-10586.

Crystal Data II (1973). (Published jointly by

the U. S. Department of Commerce, National

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

and the Joint Committee on Powder Diffraction

Standards, Swarthmore, PA 19081).

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

D.S. (1963) . The least-squares refinement of

crystal unit cells with powder diffraction

data by an automatic computer indexing method,

(abs.) Am. Cryst. Assoc. Annual Meeting,

Cambridge, Mass. Program, 42-43.

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

and the Polarizing Microscope (Edward Arnold

and Co., London, 4th Ed.)

International Tables for X-ray Crystallography, I (1952). (The Kynoch Press, Birmingham, Eng.),

Ibid III (1962). Pgs. 202, 210, 213, 214. International Union of Pure and Applied Chemistry

(1961). Chem. Eng. News 39 (4), Nov. 20, 42. ISCC-NBS Centroid Color Charts, (1965) SRM 2106,

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

National Bureau of Standards, Washington, D.C. 20234. $5.00 per set. Palache, C, Berman, H. and Frondel, C. (1944). Dana's System of Mineralogy (John wiiey and

Sons, New York, 7th Ed.), I, 6. Smith, D.K. (1967) . A Revised Program for Calculating Powder Diffraction Patterns ,UCRL 50264,

University of California, Lawrence Fiadiation Laboratory, Livermore, Calif. 94551.

4
Aluminum bismuth oxide, AI,Bi,0

4 2"9

Sample

The sample was prepared by heating a 2:1 mixture of aAl203 and Bi203 at 1000 °C. This was followed by grinding and reheating.

Color

Pale yellow

Structure

Orthorhombic , Pbam (55), Z=2, isostructural with

Bi2GaijOg. The structure was determined by Eckerlin and Liebertz [1965] .

NBS lattice constants:^

a = 7.719(1)A

b = 8.109(1)

c = 5.6919(8)

Density

(calculated) 6.244 g/cm^

Reference intensity

''^'corundum"

Additional patterns

1. PDF card 23-1006 [Surnina and Litvin, 1970]

References

Eckerlin, P. and Liebertz, J. (1965). Natuirwissenschaften 52, 540. Surnina, V.S. and Litvin, B.N. (1970). Soviet Phys.

Cryst. English Transl. 15, 527.

o Internal standard Ag, a = 4.08641 A

CuKa 1 X = 1.54056 A; temp. 25 ''C

d (A) / hkl 26C)

5.68 75 001 15.58

4.055 12 020 21.90

3.989 5 111 22.27 3.862 10 200 23.01

3.591 35 120 24.77

3.485 25 210 25.54

3.301 19 021 26.99

3.192 20 201 27 .93 3.034 100 121 29.41

2.971 85 211 30.05

d (A) ; hkl

3P 002 31 .41 2,795 12 220 32.00

15 130 35 . 15 2,537 14 112 35. 35 2.510 3 221 35.75

9 310 36 .60

Z . J Z o 16 022 , 131 38.65

9 9Qn 14 202 39 . 31

9 9 c: O Z . Z D Z 11 311 40.01

2.230 12 122 40.42

2 . 204 35 212 40.91

2.028 1 321 ,040 44.64

1 . 994 1 222 45.44

1 . 961 12 140 46.26

1.930 3 400 47.05

1 . 908 2 041 47.61

1 . 898 10 132 , 003 47 . 88

1 . 878 7 410 48.44

1 . 864 15 330 48.83

1.857 16 312 49.02

1 Q c; /i 25 141 49 . 10

1 . oz / 1 401 49 . 87

1 . 795 3 240 50. 82 1.783 16 411 51.18

1.771 17 331 51.55

1 , /4 J> 3 420 52 . 46

1 . 726 1 322 53 .00

1 . 719 2 023 53 . 25 1,703 2 203 53 . 77 1.677 14 123 54.69

J. ODD 1

213 ,421 55 . 07 1.652 5 042 55 .60

1 . bX-> 7 142 56 .98

1 c; Q "7 5 402 57 .66 1.567 9 412 58.87

1.559 25 332 59.21

1.528 1 151 60.54

1.5222 2 133 60.80

1 .5004 2 313 61.78

1.4954 2 250 61.98

1 . 4655 1 511 63.42

1.4465 6 251 64.35

1 . 4233 5 004 65.53

1. 3989 6 521 66.82

1.3865 3 152 67.50

1.3722 2 350 68.30

1.3638 5 143 68.78

5
Aluminum nitrate liydrate, AI(N03)3-9H^ 0

Sample

The sample was prepared by slow evaporation of

an aqueous solution of A1(N03)3. The crystals were filtered out and washed with ethyl alcohol.

Color

Colorless

Optical data

Biaxial (-), N 2V 'V 25°. ' 1.401 , N„ = 1.514, N = 1.525;

Structure

Monoclinic, P2(/c (14), Z=4, isostructural with

Cr(N03)3-9H20 [Kannan and Viswamitra, 1965].

NBS lattice constants:

a = 13.847(8)^

b = 9.617(2)

c = 10.908(5)

6 = 95.68(2)

Density

(caiculated) 1.724 g/cm^

Reference intensity

'^'corundum 0.5

Additional patterns

1. PDF card 1-435 [Hanawalt et al . , 1938]

2. PDF card 12-472 [Aluminium Lab. Ltd. , Kingston

Canada].

References

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

Ind. Eng. Chem. Anal. Ed. 10, 457. Kannan, K. K. and Viswamitra, M. A. (1965). Acta

Cryst. 19, 151

0 Internal standard W, a = 3.16516 A

' CuKa, A = 1.54056 A; temp. 25 "C

d (A) / hkl

7.87 1 110 11.24

7.20 12 oil 12.29

6.55 70 111 13.51 6.21 60 111 14.26

5.60 14 210 15.81

5.22 6 102 16.97 4.89 18 102 18.13

4.82 25 211,020 18.41

4.729 4 012 18.75

4.595 4 112,300 19.30

d (A) / hkl

4 . 539 15 120 1 Q c: A 4 . 487 45 202 ly . / / 4 . 362 3 112 20 . 34

4 . 231 2 121 20 . 98 4.143 10 310,121 21.43

4 . 074 60 202 0 1 on

3 .994 45 311 22 . 24 3.943 50 220 22.53

3 . 762 30 311 J . b J 3.639 12 221 24.44

3.599 65 022 24 . 72

3 . 541 6 122 25 . 13

3 .449 9 Jlz , 4UU ZD0 ,oLQ 1

3 . 425 12 TOO <i D . y y 3.387 6 013 26.29

3 . 278 16

_222 Z / , LO

3 . 244 35 410/ 321

3 . 219 19 1 1

"3 11

/ . oy 3.123 20 130 TO tZ.C Zo , DO 3.112 20 321 28.66

3 .074 12 031 29 . 02

3 .049 20 402 29 . 27 3.017 100 131 29 . 58

2 .982 45 131 29 . 93 2.907 35 230,412 30.73

2 .878 7 _123 31 . 05

2 . 854 5 313 "3 1 "3 0 . -3 Z 2 . 835 4 231

2 . 788 3 402 ,123 32 . 08 2.779 7 231 32.18

2 . 761 18 032 32 . 40 2.680 6 132 33 .41 2.615 20 204 , 104 ,+ 34 . 26 2.609 30 014,232,+ 34 . 34 2.590 50 331 34.60

2.538 16

_323 "iK T3 2.522 35 JD mD I 2 .446 3 304 , 204 "iC 7 1 DO . / X 2 .422 2 332 0 7 HQ D / , uy 2.399 6 033 37.45

2.393 4

_ 520 , 133 J / . JO 2.369 40 314,140,+ 37 .95 2.363 25 124,024,+ 38 . 05

2. 348 30 041,430 38.31 2.326 4 431 38.68

2 . 307 12 39 • 01 2.301 14 224,600,+ 39.16

2.271 16 240 39.65

2.263 8 431,522 39.80

2.242 10 404,513,+ 40.19

2.210 2 432,241 40.79

2.184 16 142,414,+ 41.30

6
Aluminum tungsten oxide, Al2(WO^)3

Sample

The sample was prepared by adding NaWOit solution

to one of AICI3 and heating the precipitate two hours at 800 °C and 15 minutes at 900 °C.

Color

Colorless

Structure

Orthorhombic , Pnca (60) , Z=2, isostructural with

other tungstates and molybdates of the smaller

trivalent rare-earth elements such as Gd2 (WOi|) 3 [Craig and Stephenson, 1968]

NBS lattice constants : ^ a = 9.139(2)A

b = 12.596(2)

c = 9.060(2)

Density , (calculated) 2.539 g/cm^

Reference intensity

'^'corundum'

Additional patterns

1. PDF card 18-72 [Waring, 1955]

called 2A1203-5W03)

(incorrectly

References

Craig, D. C. and Stephenson, N. C. (1968) . Acta

Cryst. B24, 1250. Waring, J. (1965) . J. Am. Ceram. Soc. 48, 493.

Internal standard W, a = 3.16516 A

CuK oi A = 1.54056 A; temp. 25 "C

d (A) ./ hkl 2t (°)

6.30 11 020 14 .04 5.73 13 111 15 .46 4.53 11 002 19 .59 4.50 6 121 19 .73 4.296 35 210 20 .66

4.059 40 102 21 .88 3.877 50 211 22 .92 3.867 45 112 22 .98 3.810 100 031 23 .33 3.697 16 220 24 .05

d (A) / hkl 2 ()

3.676 7 022 24.19

3.519 25 131 25.29

3.422 50 221 25.02

3.219 15 202 27.59

J . X^l / OQ 'KA

3.115 4 212 28.63

3.090 6 230 28.87 2.933 19 013 30.45 2.926 10 231 30.53

2 865 1

'\ J- -J 222 ^ X . X ^

2.828 5 141 31.61

2.815 9 311 31.75

2.524 7 321 34.14 2.610 16 123 34.33 2.593 7 240 34 . 56

2.555 2 232 35.10

2.528 7 302 35.48

2.493 8 241 36.00

2.488 9 142 36.07

2 480 7 jD . Xi7

2.471 6 213 35.32 2.429 5 051 36.98

2. 380 5 331 37.75

2. 368 19 133 37.97

Z . J 'ID J J / X D J. "^fl "XA

2.340 4 223 38.45 2.285 2 400 39.40

2.265 3 004 39.77 2.252 7 242 40.01

2 , 206 11 250 40 . 87

2.182 17 411 41.35

2.165 6 114,332 41.67

2.161 5 233 41.77

2.142 10 251,152 42.15

2. 132 5 024 42.35

2 . 114 5 313 42 . 73

2 . 100 13 060 43 . 03

2 . 075 1 124 43 . 56 2.030 3 323,204 44.61

2.004 9 214 45.21

1.984 3 252 45.70

1.972 9 342 45.99

1.959 2 431 46.30

1.941 5 422 45.77

1.935 5 AC Q 0

1.907 6 250 47.56

1. 8926 3 153 48.03

1.8550 13 162 48.79

X J 49 . 24 1.8385 9 044 49.54

1.8271 3 234 49.87

1.7987 2 314 50.73

1.7931 5 015 50.88

1.7833 5 352 51.18
Ammonium copper fluoride, NH.CuF

Sample

The sample was prepared by the reaction of Cu and Br in methanol; the product was added to a saturated methanol solution of NH^HF2 . The pre- cipitate was filtered, and washed with methanol

and ether. The sample was somewhat hygroscopic.

Color

Greenish white

Structure

Tetragonal, P4mm (99), Z=2, similar to KCUF3,

distorted perovskite. Crockett and Haendler

[1960] gave a larger cell related to ours as

a y a lf2~ and c ^ 2c. We found no lines which re- quired the larger cell.

NBS lattice constants:

a = 6.0828(4)A

c = 3.8915(4)

Density , (calculated) 3.196 g/cm'

Reference intensity

'^'corundum ^ 2.4

Additional patterns

1. PDF card 22-41 [Clavan, 1969, Pennwalt Corp.

King of Prussia, Penna.]

References

Crockett, D.S. and Haendler, H.M. {I960) . J. Am. Chem. See. 82, 4158.

Internal standard W, a = 3.16516 A

CuKoj A = 1.54056 A; temp. 25 "C

d (A) / hkl 2t'(-)

4. 300 100 110 20

64 3.889 35 001 22.85 3.041 35 200 29.35

2.885 55 111 30.97 2.719 4 210 32.92

2.395 3 201 37 . 52 2.230 4 211 40.42

2 . 150 50 220 41.98

1 . 946 19 002 45.64

1.924 18 310 47 .20

1 .882 15 221 48.31

1. 773 15 112 51.50

1. 725 14 311 53.05

1 .640 8 202 56.04

1. 5478 2 321 59.69

1 .5208 9 400 60 . 86 1.4753 3 410 62.95

1.4429 17 222 64.53

1.4336 5 330 65.00

1.4166 5 401 65.88

1 . 3681 9 312 68.53

1.3601 5 420 58.99

1.3453 4 331 59.86

1.2970 2 003 72.87

1.2419 4 113 76.67

1.1983 6 402 80.00

1.1930 5 203,510 80.43 1.1755 2 412 81.88

1.1542 5 332 83.73

1.1407 5 511 84.95

1.1146 4 422 87.43

1.1109 3 223 87.80

1.0756 4 313,440 91.47

1.0169 4 512 98.48

8
Ammonium formate, HCOONH^

Sample

The sample was obtained from the K and K Laboratories, Inc., Jamaica, N.Y. The material was somewhat hygroscopic

.

Color

Colorless

Structure

Monoclinic , Pc (7) , Z=2 . The structure was de- termined by Nahringbauer [1968]

.

MBS lattice constants

a = 3.8202{5)A

b = 4.6815(6)

c = 9.118(1)

B = 91.12 (1)

Density . (cateulated) i.284 g/cm^

Reference intensity

I/I

cofunduoi

X.5

Additional patterns

1. PDF card 14-756 [Hanawalt et al . , 1938]

References

Hanawalt, J.D., Rinn ,H. W. , and Frevel, L.K. (1938) Ind. Eng. Chem. Anal. Ed. 10, 457. Nahringbauer, I. (1968). Acta Cryst. B24, 565.

c Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

r/ /A 1 rI HKhblL

4.555 55 002 4.164 65 Oil 21.32

3.819 10 100 23.27

3.266 14 012 27.28

2.954 100 110,102 30.23

2.898 5 102 30 83 2.826 30 ill 31.63

2 . 802 6 111 31.91 2.550 9 013 35.17 2.500 10 112 35.89

2.466 9 112 36 . 41 2.340 8 020 38.43

2 . 279 13 004 39.51

2.267 11 021 39.73

2.137 2 113 42.26

2.105 1 113 42 . 92 2.083 4 022 43.41

2.049 7 014 44.16

1.996 1 120 45.39

1.974 4 104 45.93

1.955 -L Z J. 46 . 42 1.945 2 121 46.66

1 . 941 1 104 45.76

1.9095 1 200 47.58

1.8546 4 023 49.08

1.8350 1 122 1.8192 2 Il4 50.10

1 . 7932 <1 114 50.88

1.7733 2 202 51.49

1.7685 2 210 51.64

1.7490 2_ 52 . 26 1.7419 1 211 52.49

1 . 7296 1 211 52.89

1.6990 2 015 53.92

1.6758 2 123 54.73

1.6598 2 55 . 30 1.6335 <1 105,024 56.27

1 . 5635 2 115 59.03

1.5406 2 213 60.00

1.5380 2 031 60.11

1.5193 1 006 60 93 1.5085 1 124 51.41

1.4938 <1 124 62.08

1.4801 <1 220 62.72

1.4767 1 032 62.88

1.4646 1 221 53.46

1.4574 1 221 63.81

1.4451 1 016,130 64.42

1.4283 2 131 65.27

1.4246 2 131 65.46
Ammonium lead chloride, (NH^)2PbCI

Sample

chlorine was bubbled through a saturated solution of PbCl2 in concentrated HCl. Then a satu- rated solution of NHi^Cl in concentrated HCl was

added. The precipitate formed was filtered without washing.

Color

Brilliant green yellow

Structure

Cubic, Fm3m (225) , Z=4, isostructural with

K2PtCl5. The structure was determined by Wyckoff

and Dennis [1926]

NBS lattice constant: ^ a = 10.1609(3)A

Density

(calculated) 2.887 g/cm^

Reference intensity

I/I corundum 3.6

Additional patterns

1. PDF card 2-0139 [Wyckoff and Dennis, 1926]

Reference

Wyckoff, R. W. G. and Dennis, .L. M. (1926). Am. J. Sci. 12, 503.

o Internal standard W, a = 3.16516 A

O ai A = 1.54056 A; temp. 25 X

d (A) / hkl 9r C)

5.866 100 111 15 .09 5.081 45 200 17 44 3.593 20 220 24 .76 3.061 45 311 29 .15 2.933 1 222 30 .45

2 . 540 25 400 35 .31 2.332 18 331 38 .57 2.272 25 420 39 .63

2 . 074 9 422 43 .61 1.955 14 511 46 .41

1 . 796 15 440 50 .78

1. 718 12 531 53 .29 1.693 10 600 54 .11 1.607 2 620 57 .28 1.5495 4 533 59 .62

1.4667 3 444 63 .36 1.4229 4 711 65 .55 1.4090 2 640 66 .28

1 . 3577 2 642 69 .13

1 .3227 4 731 71 .23

1 .2701 <1 800 74 .67 1.2415 1 733 76 .70 1.2324 3 820 77 .37

1 . 1976 1 822 80 .06

1 . 1733 2 751 82 .07

1.1359 z 840 o D .39 1.1152 2 911 87 .37

2 842 88 .02 1.0829 <1 664 90 .68 1.0652 1 931 92 .63

1.0369 1 844 95 .95 1.0211 2 933 97 .94 1.0161 1 lO-O-O 98 .59 0.9964 1 10-2.0 101 .25 0.9823 1 951 103 .28

10
Ammonium manganese chloride hydrate, (NH^)2iVlnCI^-2H20

Sample

The sample was prepared by slow evaporation at room temperature of an aqueous solution con- taining 2 grams NHi^Cl and 3.6 grams MnCl2'4H20.

The first crystals formed were used. The method

follows the phase study of the NH£jCl-MnCl2-H20

system by Clendinnen and Rivett [1921]

.

Color

Pinkish white

Structure

Tetragonal, P42/mnm (136) , Z=2, isostructural

with (NHi^) 2CuClit-2H20 [Greenberg and Walden,

1940]. The structure of (NHt^) 2CuCli+ • 2H2O was determined by Hendricks and Dickerson [1927] and

refined by Chrobak, [1934] . Greenberg and Walden [1940] found (NH4 ) 2MnCl4 - 2H2O to have a solid solution relation with (NH^) gMnClg • 2H2O.

NBS lattice constants:

a = 7.589(1)A

c = 8.143 (2)

Density

(calculated) 1.904 g/cm^

Reference intensity

I/I corundmn 1.4

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) I hkl r>»

_> . Do

35 101 15 . 95

15 110 16 .51 4.073 UUZ. Zx . 80 3.797 200 9 "5 .41

"3 0 /I y1 3 97 .47

5 1 1 J . XOX 8 211 28 .48 100 202 32 . 22 2.684 90 220 . 36 2.557 8 103 . 06

o /I m 4 0 X\J 1 n .43

9^ . ^49/1 nu 25 222 40 . 22

2 . 120 5 213 42 .61 2.067 ]_ 0 J. z . 76 2.038 1 Q J

'5 Z91X AA .41

1 . 898 ±D 4 / .89

1 . 798 3 313 50 .72 1.7938 5 204 50 . 86 1.7194 8 402 53 . 23 1.6629 4 323 55 .19 1.6213 17 224 56 .73

1.5660 9 422 58 .93 1.5231 2 413 60 .76 1.4923 2 431 62 .15 1.3877 8 521,404 67 .43

References

Chrobak, l. (1934). Z. Krist.

Clendinnen, F.W.J, and Rivett,

Chem. Soc. 119, 1329. Greenberg, A.L. and Walden, G. Chem. Phys. 8, 645. Hendricks, S.B. and Dickerson,

Chem. Soc. 49, 2149.

88,

A.C.

35.

D. (1921)

H. Jr. (1940) . J.

R.G. (1927) . J.Am.

Additional patterns

1. PDF card 2-844 [Greenberg and Walden, 1940]

11
Barium hydroxide phosphate, Ba5(OH)(P04)3

Sample

The sample was prepared by heating Ba (OH) 2 and

{NHit)2HP0it together in a molar ratio of 5 : 3. After heating at 300 "C, the material was pelletized and reheated at 600 °C for one hour, at 900 °C for one hour, and at 1100 °C for one half

hour.

Color

Colorless

Structure

Hexagonal, P63/m (176), Z=2, isostructural with

calcium and lead hydroxyapatites [Klement and

Dihn, 1938]. The structure of Cas (OH) (POit) 3 was refined by Posner et al . [1958].

NBS lattice constants:

a = 10.185(1)A

c = 7.729(1)

Density , (calculated) 4.728 g/cm^

Reference intensity

''^'corundum ' ^ .

Additional patterns

1. PDF card 1-811 [Hanawalt et al . , 1938]

2. PDF card 3-578 [Klement and Dihn, 1938]

References

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

Ind. Eng. Chem. Anal. Ed. 10, 457. Klement, R. and Dihn, P. (1938) . Z. anorg. u. all- gem. Chem. 240, 40. Posner, A.S., Perloff, A., and Diorio, A. F. (1958). Acta Cryst. 11, 308.

0 Internal standard W, a = 3.16516 A

CuKaj A = 1,54056 A; temp. 25 °C

d (A) ; hkl 20 (°)

3 110 17.37

25 200 20.12

4.255 19 111 20.86

3.869 12 002 22 .97

T Q O Q 201 23.21

n C /I 1 J • D41 30 102 25.13

"3 1 "i A 35 210 26.72

3.079 100 112 28.98

3.062 100 211 29.14

2 . 940 50 300 30 . 38

2 . 908 4 202 30.72

2 . 546 2 220 35.22 2.447 Q 310 36.70

2.338 302 38.47

2 . 334 2 311 38.54

z . zyy 11 113 39.15

2 . 225 2 203 40.50

2.205 3 400 40.90

2.127 j\j 222 42 .47

2 . 067 9C: Z D 312 43.76

2 . 038 30 213 44.41

2 . 023 6 320 44.77

1.958 17 321 46.34

1.932 12 004 47.00

1 925 20 410 47.18

1 QIC: 25 402 47.43

1 . 868 1 411 48.70

1.807 ]_ 114 50.45

1.792 ^ J. 322 50.91

1 . 775 1X 313 51.45

1 . 769 3 204 51.62

1 . 7230 3 412 53.11 1.6979 <1 330 53.96

1.6721 10 214 54.86

1.6671 8 420 55.04

1.6582 3 331 55.36

1.6290 1 421 56.44

1.6143 8 304 57.00

1.6048 5 502 57.37

1.5913 8 323 57.90
Barium lead chloride, BaPbCI^

Sample

The sample was prepared by melting an equimolar

mixture of BaCl2 and PbCl2 . It was then ground

and heated for 18 hours, at 400 °C, in a sealed

glass tube. This was repeated twice.

Color

Colorless

Structure

Orthorhombic, Pnam (62) , Z = 2; BaCl2 and PbCl2

form a complete solid solution series [Caling- aert et al . , 1949]. The structure of BaCl2 was determined by Doll and Klemm [1939] and refined

by Brackett et al . [1963] and Sahl [1963].

NBS lattice constant:

a = 7.765{2)A

b = 9.246(2)

c = 4.658(1)

Density . (calculated) 4.329 g/cm^

Reference intensity

'^'corundum ^ ^-^

References

Brackett, E. B., Brackett, T. E., and

(1963). J. Phys. Chem. 67, 2132. Calingaert, G, , Lamb, F. W. , and Meyer, F. J. Am. Chem. Soc. 71, 3712. Doll, w. and Klemm, w. (1939). z.anorg. u. allgem.

Chem. 241, 239. Sahl, K. (1963). Beitr. Mineral. Petrog. 9, 111.

Sass, R. I

(1949)

Internal standard W, a = 3.16516 A

CuKa, A z: 1.54056 A; temp. 25 °C

d (A) / hkl ( )

4.62 11 020 19 .20 4.16 40 U ± J. Z9 ±1 .35 3.97 95 120 22 .40

3 . 885 55 200 22 .87 3.664 100 111 24 .27

3.020 13 121 29 .55 2.981 zUl 29 .95 2.972 20 220 30 .04

2 . 866 11 130 31 .18 2.838 80 211 31 .50

2.572 50 031 34 .86 2.508 A J D .77 2.440 12 131 36 .80

T /lie Z . 410 5 230 37 .20 2.331 30 002 38 .60

2.311 19 040 38 .94 2.259 39 .87 2.215 7 140 40 .70

2 . 197 35 311 41 .05 2.142 40 231 42 .15

2.081 2 022 43 .45 2.009 .08 1.997 17 202 45 .38

± . OD 11 240 45 .63 1.941 7 400 46 .76

1.833 3 222 49 .71 1.759 z All 411 51 .94 1.678 10 151 54 .64

1 . 575 7 232 54 .76 1.642 7 430 55 .96

1.6216 15 322 56 .72 1.6053 3 142 57 .35 1.5720 <1 251 58 .68 1.5492 4 431 59 .63 1.5110 6 242 61 .30

1.5023 5 113 61 .69 1.4910 5 402 62 .21 1.4869 5 440 62 .40 1.4556 7 511 63 .90 1.4318 8 351 65 .09

13
Barium nitrate (nitrobarite), Ba(N03)2 (revised)

Sample

The sample was specially purified material

Mallinckrodt Chemical Works, New York.

Major impurities

0.001-0.01% each: A1, Na, and sr.

Color

Colorless

from

Optical data

Isotropic, N 1.571

of

Structure

Cubic, P2i3 (198), Z = 4, isostructural with

Sr(N03)2- The structure was determined by Birnstock [1967] . Previously the space group Ba(N03)2 was considered to be Pa3 (205).

NBS lattice constant:

a = 8.1184(2)A

Density

(cateulated) 3.244 g/cm^

Reference intensity

i/l corundum 4.5

Additional patterns

1. PDF card 4-773 [Swanson and Tatge, 1953]

Internal standard W, a - 3.16516 A

CuKai A = 1.54056 A; temp. 25 "C

d (A) / hkl 2t

4.689 100 111 18 .91 4.062 35 200 21 .86 3.633 14 210 24 .48 3.318 10 211 26 .85 2.870 30 220 31 .14

2.447 75 311 36 .69 2.344 45 222 38 .37 2.170 <1 321 41 .59 2.031 12 400 44 .58 1.970 <1 410 46 .04

« (A) / hkl 9- (")

1.914 1 330 47 .46 1.863 20 331 48 .85 1.816 17 420 50 .19

1. 772 1 421 51 .53 1.732 1 332 52 .82

1.658 13 422 55 .37 1.5923 <1 510 57 .86 1.5626 11 333 59 .07 1.5079 1 432 61 .44 1.4827 <1 521 62 .60

1.4352 8 440 64 .92 1.3919 1 530 67 .20 1.3723 15 531 68 .29 1.3532 7 600 69 .39 1.3348 1 610 70 .49

1.3171 1 611 71 .58 1.2836 3 620 73 .75 1.2681 <1 621 74 .81 1.2380 5 533 76 .95

1 .2237 5 622 78 .02

1.2103 <1 630 79 .05 1.1719 2 444 82 19 1.1367 5 551 85 32

1. 1259 2 640 86 34 1.1151 1 720 87 38

1.0848 4 642 90 48 1.0570 5 731 93 56 1.0149 <1 800 98 75 1.0071 <1 740 99. 79 .9918 1 733 101. 91

.9844 2 820 102. 98 .9567 2 660 107. 24 .9375 3 751 110. 50 .9313 1 662 111. 61 .9078 1 840 116. 11

.8910 2 911 119. 65 .8857 1 842 120. 84 .8654 1 664 125. 76 .8510 1 931 129. 69 .8285 1 844 136. 80

.8158 2 755 141. 53 .8119 1 860 143. 17 .7960 2 10-2-0 150. 78 .7848 <1 951 157. 94

References

Birnstock, R. (1967). Z. Krist. 124, 310. Swanson, H.E. and Tatge, E. (1953). Natl. Bur. Std.

U.S. Circ. 539, 1, 81.

14
Cadmium bromide chloride, CdBrCI

Sample

The sample was prepared by melting a 1:1 molar

mixture of CdBr2 and CdCl2. This was then an- nealed for three days at 300°C in a sealed tube.

Color

Light grey

Structure

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

CdCl2. The structure of CdCl2 was determined by

Pauling [1929] . A complete solid solution exists

between CdBr2 and CdCl2 [Nacken, 1907]

NBS lattice constants:

a = 3.9204(3)&

c =18.408(2)

Density

(calculated) 4.630 g/cm^

Reference 1 nfens ity

I/I comndufn 3.3

References

Nacken, R. (1907). Centr. Mineral Geol . 1907, 303. Pauling, L. (1929). Proc. Nat. Acad. Sci. U.S. 15, 709.

c Internal standard W, a = 3.16516 A

CuK

O ^ - 1.54056 A; temp. 25 X

d (A) / hkl 9-

6.137 100 003 14 42 3.340 30 101 26 67 3.068 1 006 29 08 2.734 60 104 32 73

2 .496 10 015 35 95

2.081 6 107 43 46 2.046 3 009 44 23 1.961 25 110 46 26 1.905 17 018 47 70 1.868 10 113 48 71

1.690 3 021 54 22 1.5928 7 024 57 84 1.5417 1 205 59 95 1.5338 4 0.0.12 60 29 1.5013 1 0.1.11 61 74

1 . 4268 1 027 65 .35 1.4154 2 119 65 .94

1. 3662 3 208 68 64 1.3070 <1 1.0.13 72 .22 1.2801 2 211 73 . 99

1 .2359 4 214 77 11 1.2272 1 0.0.15 77 76 1.2116 1 125 78 .95

1 .2079 4 1.1.12 79 .24

1 .1917 <1 2.0.11 80 .53

1.1534 1 217 83 . 80 1.1317 2 300 85 .79 1.1206 2 128 86 .85 1.1129 <1 303 87 .60 1.0897 1 1.0.16 89 .96

1.0400 <1 1.1.15 95 .57 1.0315 <1 0.1.17 96 .62 1.0183 <1 1.2.11 98 .30

15
Calcium aluminum hydroxide, Ca^AI^COH)

Sample

The sample was prepared by treating a saturated

solution of CaO with 6 phenol. Aluminum metal

dissolved in KOH was added. The compound was

then dried at 110 °C for two hours.

Color

Colorless

Optical data

Isotropic, N = 1.605

Structure

Cubic, Ia3d (230), Z = 8, garnet type [Flint et

al. , 1941] .

NBS lattice constant:

a = 12.5727 (2)

Density

(calculated) 2.527 g/cm

Reference intensity

'/'corundun,=

Additional patterns

1. PDF 3-125 [Flint et al., 1941]

References

Flint, E.P., McMurdie, H.F., and Wells, L.S.{1941)

J. Res. Natl. Bur. Std. 26, 13.

Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

d (A) / hkl

5.130 90 211 17.27

4.442 40 220 19.97 3.358 55 321 26.52 3.142 45 400 28 . 38 2.810 80 420 31 .82

2.680 6 332 33.41

2.566 15 422 34.94 2.465 30 431 36 .42 2.295 100 521 39.23

2.222 4 440 40. 56

2.039 95 611 44.39

1.989 8 620 45.58

1.8536 1 631 49 . 11 1.8148 10 444 50.23

1.7785 2 543 51.33

1.7437 40 640 52.43 1.7111 20 721 53.51 1.6800 50 642 54 . 58 1.5964 11 732 57 . 70 1.5715 13 800 58. 70

1.5478 1 741 59.69

1.5249 1 820 60.68

1.5030 2 653 61 . 66 1.4818 3 660 62 .64 1.4616 1 831 63 . 61

1.4243 1 752 65.48

1.4058 12 840 66.45

1 . 3716 5 842 68.33

1.3555 5 761 69.26

1.3401 8 654 70. 17

1.3253 2 851 71.07

1.2965 5 932 72.90

1 . 2835 2 844 73.76

1.2701 4 941 74 .67 1.2449 2 lO-l-l 75 . 45

1.2330 1 10- 2-0 77 .32 1.2216 1 943 78.18

1.1986 8 10.3-1 79.98

1.1774 <1 871 81.72

1.1673 8 10.4-0 82.58

1.1574 4 10-3-3 83.45

1.1478 10 10-4-2 84.30

1.1382 1 873 85.18

1.1202 8 11-2-1 86.89

1.1113 4 880 87.76

16
Calcium aluminum hydroxide, Ca3Al2(OH)j2 - continued

d (A) / hkl

1. 0863 4 11 3- 2 90 . 32

1 . 0624 1 10 6- 2 92 . 94 1.0551 2 965 93.78

1 . 0478 2

r\

\j • Q 94 .54 1.0406 1 11 .4- 3 95.50

1 . 0337 2 IZ • Z • u 96 .35

1 . 0265 2 11 , 5

,

2 97 ,24

1 . 0197 5 12 • 2 • 2 1 . 0132 1 • J

1± 98 . 97

0 .9758 5 11 .6. 3 104.26

. 9532 2

1 rt X J

o• z •

1 107 . 83

. 9477 1 12 • 4 • 4 108 . 74 .9371 5 12 • 6

0 110.55

.9320 3 13 . 3

,

2 111 . 47 .9268 3 12 • 6 • 2 112.43

. 9220 1 13 •4 1 113 .33 .9073 1 B8fi X xo . xy

. 8935 1 13 • 5 2 119.11

. 8890 1 14 • 2 0 ion HQ .8846 1 12 • 7 3 LZL . XU

.8760 3 14 • 3 1 123.13

.8718 2 12 • 8 0 124.15

.8675 <1 13 • 5 4 125.23

.8635 3 14 • 4 0 125.25

.8593 <1 14 •3 3 127.38

.8554 8 14 4 2 128.44

17
Calcium chloride (hydrophilite), CaCI^

Sample

CaC03 was slowly converted to CaCl2 by exposure

to dry HCl fumes. However, since a few peaks of

another phase persisted in the sample it was

felt that intensity values should be calculated

rather than measured.

Color

Colorless

Structure

Orthorhombic , Pnnm (58), Z=2, distorted rutile

arrangement. The structure was determined by van Bever and Nieuwenkamp [1935] . Intensity values

were calculated from structure data using the following information:

NBS lattice constants:

a = 6.261 (2)

b = 6.429(2)

c = 4.167(1)

Atom positions:

Ca (0 0 0) CI (.275 .325 0) [van Bever and Nieuwenkamp,

1935]

Scattering factors:

Ca^+, Cl~ [International Tables, 1962]

Thermal parameters:

overall B = 1.0

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 "C

d (A) / (calc .

)

hkl

4 .48 85 110 19.80

3 . 46 17 101 25.71 3.050 100 111 29 , 26 2.858 35 120 31.27 2.816 4 210 31.75

2.355 25 121 38.16

2. 331 50 211 38.59 2.244 30 220 40 , 15 2.083 20 002 43 . 40

2 . 027 3 130 44.66

1 . 974 2 221 45.94

1 . 906 O R Z D 47 68 1.890 10 112 48.10

1 . 866 11 301 48.75

1.792 10 311 50.92

1.751 4 320 52.20

1.684 7 122 54.44

1.565 4 400 58.97

1.527 10 222 60.59

1.496 4 330 62.00

Additional patterns

1. PDF card 1-0338 [Hanawalt et al., 1938]

2. Doll and Klemm [1939]

Density , (calculated) 2.175 g/cm^

Polymorphism

Jensen [1943] described 3 modifications.

References

van Bever, A. K. and Nieuwenkamp, W. (1935) . Z. Krist. 90, 374. Doll, W. and Klemm, W. (1939). Z. anorg. u. allgem. Chem. 241, 233. Hanawalt, J.D., Rinn, H.W., and Frevel, L.K. (1938) Ind. Eng. Chem. Anal. Ed. 10, 457. International Tables III (1962). 202, 204. Jensen, A.T. (1943). Kgl . Danske Videnskab. Selskab 20 #5, 1.

18
Cesium cobalt chloride, Cs^CoCI

4

Sample

The sample was prepared by slow evaporation at room temperature of a 2:1 aqueous solution of

CsCl and CoCl2.

Color

Brilliant greenish blue

Optical data

Biaxial, N„ = 1.575, Ng = 1.585, = 1.596; 2V

is very large.

Structure

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

K2SO14 and CS2CUCI4 [Porai-Koshitz, 1954]. The structure was determined by Tishchenko and Pin- sker [1955].

NBS lattice constants:

a = 9.771(2)A

b = 12.973(2)

c = 7.401(1)

Density

(cakulated) 3.303 g/cm^

Reference intensity

''^'corundim ^

' ^

Major impurities

.05% Al , Cu, Si , and Zn.

References

Porai-Koshitz, M.A. (1954). Tr. Inst. Kristallogr.

Akad. Nauk SSSR 10, 269. Tishchenko, G.N. and Pinsker, Z.G. (1955). Dokl

Akad. Nauk SSSR 100, 913.

0 Internal standard Ag, a = 4.08641 A

CuKa I A = 1.54056 A; temp. 25 "C

d (A) I hkl

4.569 18 210 19.41 4.367 90 121 20.32

4.075 15 201 21 .79 3.952 19 130 22.48

3.889 75 211 22.85

3.731 95 031 23.83

3.697 100 002 24.05

3.485 10 131 25.54

3.454 10 221 25.77

3.345 4 112 26.63

3.242 70 040 27.49

3.157 75 310 28.24

3.075 14 140 29.01 3.053 35 122 29.23

2.947 n 202 30.30

0 d (A) / hkl

HU 0 1 1 'V\ 7fi 9^ 9 x\ rift

c. . OH 1 ou 1 1

"31 dfi 0 1 . Ho

2 . 700 , 1 OL. 1 R 2.684 30 Ill 33.36

2.600 40 330 34.46

2.537 8 ?41 ^5 T5 2.507 1

1 50 ^5 7R 2.447 20 051 •^fi 70 2.436 40 232 36.87

2 .402 c?nu W9 din J^7/ . dlH 1

L. , 0 \ J

c

\J fu 1 "30 ftn JO. oU

2 . 297 Q0 ^Q 1 ft

. 1 0

2 .284 1 H 1 1 ?Q0 J . d?Ht

2! 245 13 123 40.14

2.194 1

i di 1

2 . 1 70 10 I- 1 J dlH 1 . RQ

2.142 13 033 d? Ifi 2. 1 26 q H-c . HO 2!o93 2 133 43.18

2.086 d"? "3^; Ho . 00 2.076 ] ] d"? Ho .0/R7

1 . 976 5 dl^ HO ftft . 00

1 1 7d9 ddn to . jU 1.945 13 422,313 46.66

ftD 1 d'^ /17 1 7 t/ . 1 /

1 Qi n c;J ?fil d7H/ Rfi . 00

1 .870 1

dft HO .0065

1 .850 1

dQH J • ?1L 1

1 !843 13 432 49.40

1 .822 3 243,170 50.03

1 .798 10 071 50.74

1 .779 5 352,024 + 51.30

1 .750 5 124,361 52.24

1 . 744 14 L.\jL. 5? dl

1 . / oU cD 5?0 c . ftft 00

1 . / 1 ^

7

/ \j 1 d

5"? 0 0 . d?H C1 fifty 1 . 00 / 30 t. / 1 54.32

1 fiP9 00 RdOH . RnOU

1 .670 18 522 54.93

1 fiT9 1 . DQ OH 1 560 u . 0^11

1 fi?Q Q0 fifin 56 .45

1 . \JL.L. 0 nsn uou 56.69

1 . DUDo 1 1 Odd UHH 57.29

1 .6037 9 163,452 57!41

1 . DUU't 1

t nu 1 fin 1 ou 570 / . 54OH

1 c:QfiQ Q 0

•^1

1 dH 57.68

1 .5911 7 601 57.91

1 .5858 4 144 58.12

1.5431 2 263 59.89

1 .5276 7 551 60.56

1 .5081 6 334 61.43

1 .4891 5 154 62.30
Cesium copper chloride, CS2CUCI,

Sample

The sample was prepared by slow evaporation at room temperature of a 2:1 molar aqueous solution

of CsCl and CUCI2.

Color

Unground - deep brown

Ground - deep orange

Optical data

Biaxial ( + ) , 2V = 83° 46' Nd = 1.625, Ng = 1.648,

[Helmholz and Kruh, 1952] . 1.676

Structure

Orthorhombic , Pnam (62) , Z = 4. The space group

was determined by Mellor [1939] . The structure

was determined by Helmholz and Kruh [1952] , and

refined by Morosin and Lingafelter [1961]

NBS lattice constants:

a = 9.773 (2)

b = 12.415(2)

c = 7.617(2)

Density , (calculated) 3.386 g/cm

Reference intensity

corundum 1.2

References

Helmholz, L. and Kruh, R.F. (1952). Soc. 74, 1176. Mellor, D.P. (1939) . Z. Krist. lOlA, 150. Morosin, B. and Lingafelter, E.G. (1961) . J Chem. 65, 50.

Am. Chem.

Phys

O Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 "C

d (A) / hkl

5.236 2 120 16.92 4.546 11 210 19.51

4.316 55 121 20.56

4 . 116 25 201 21.57

3.905 40 211 22.75

3.841 35 220 23.14

3. 808 100 ±30 , UUz 23 . 34 3.638 50 031 24.45

3 . 410 5 112,131 26.11

3.247 2 022 27.45

3.157 60 230 28.24

3.152 60 310 28 . 29 3.103 60 040 28.75

3 . 082 30 122 28.95

3.005 16 202 29.71

2.959 4 140 30.18

2.920 25 212 ,231 30.59

2.913 25 311 30.67

2 . 884 25 320 30.98

2.758 16 141 32.43

2.704 25 222 33.10

2.696 25 321, 132 33.20

2.560 30 330 35.02 2.477 12 241 36.23

2.442 9 400 36.77

2.429 35 232,312 36 . 97 2.406 25 150 , 042 37 . 35 2.361 3 051 38.09

2 . 300 7 322 39.14 2.286 20 411,123 39.38

2.274 6 420 39.60

2.253 5 203 39 . 99 2.247 3 340 40.09

2 . 217 12 213 40.67

2.179 2 421 41.40

2.164 11 033 41.71 2.156 13 242 , 341 41. 87 2.124 10 251,332 42.53

2 .056 2 402 44.00

2.033 11 152 44.52

2.028 10 412,431 44.64

1 .980 5 233 45.79

1.977 3 313,350 45.86

1.953 3 422 46.47

1.935 5 342 46.92

1.929 7 510,143 47.06

1.910 8 351 47.56

1.904 25 260,004 47.72

1.872 5 511 48.60

1.864 7 520 48.82

20
Cesium copper chloride, Cs.CuCI, - continued

d (A) / hkl 2i>(-)

1.848 2 251,114 49.26

1.842 4 432 49.45

1.823 3 243 49.99

1.819 4 062 50.12

1.788 4 124,152 51.04

1.7673 3 530 51.58

1.7562 2 214 52.03

1.7428 5 413 52.46

1.7269 14 071 52.98

1 . 7218 15 512,531 53.15

1.7031 17 262,134 53.78 1.6979 11 451 53.96

1.6826 4 343 54.49

1.6746 6 522 54.77 1.6658 4 270 55.05

1.6546 3 540 55.49

1.6298 12 314,600 55.41

1.6234 8 044 55.55 1.6159 9 541 56.90

1.5030 9 532 57.44

1 . 5886 324 58 . 01 1.5785 . 6 611,450 58.41 1.5590 3 353 59.22 1.5356 3 513,550 50.17

1.5275 9 334,272 60.55

1.5155 5 542 61.05

21
Cobalt chloride hydrate, CoCl2-2H20

Sample

The sample was prepared by evaporating an aqueous solution of C0CI2 at about 90 °C. The first

crystals formed were filtered from the solution

and washed with ethyl alcohol. The sample forms

a higher hydrate in moist air.

Color

Deep violet

Structure

Monoclinic, C2/m (12), Z = 2, isostructural with

CoBr2-2H20 and the corresponding Mn salts [Morosin, 1965]. The structure of CoBr2-2H20 was de- termined by Morosin and Graeber [1963].

NBS lattice constants^,

a = 7.280(1)A

b = 8.552(2)

c = 3.573(1)

e = 97.55(1)°

Density

(calculated) 2.498 g/cm

Reference intensity

'

' ' coiunduiii ^

^

Additional patterns

1. PDF card 3-786 [Neuhaus, 1938].

References

Morosin, B. (1965). Abstract Bull. Am. Phys . Soc.

10, 686. Morosin, B. and Graeber, E.J. (1963). Acta Cryst.

16, 1176. Neuhaus, A. (1938). Z. Krist. 98, 112.

0 Internal standard W, a = 3.16516 A

CuKai ^ = 1.54056 A; temp. 25 °C

d (A) / hkl

5.514 1 UU Tin 1 1 0 16.06 4.277 65 020 20.75

3.606 2 200 24.67

3.542 3 001 25.13

3.127 4 111 28.52

2.854 0 c CO 111

1 1 1 31 .32 2.758 14 220 32.43

2. 726 20 021 32.83

2.712 40 201 33.00

2.651 11 130 33.78

2.376 ocCD d\J 1

'5 "7 0/1 37 . 84 2.315 4 310 38.87

2.291 12 221 39.30

2.138 20 040 42.23

2.076 19 131 ,221 43.56

2.0611 1 c i 1 1

/1 1 on 43 . 89

1 .8350 4 311 49.64

1 .8044 8 400 50.54

1 .7711 6 002 51 .56

1 .7379 6 112 52.62

1 .7031 5 331 53.78

1 .6789 10 241 54.62

1 .6626 6 420 55.20

1 .6359 3 022 56.18

1 .5896 10 241 57.97

1 .4233 3 510 65.53

1 .3938 1 350 67.09

1 .3786 5 440 67.94
Cobalt chloride hydrate, CoCI^-eH^O

Sample 0 The sample was prepared by slow evaporation at Internal standard Ag, a = 4.08641 A

room temperature of an aqueous solution of C0CI2. CuKa , A = 1.54056 A; temp. 25 °C

Color d (A) / hkl

Deep purplish red

5 536 100 101 15 71

D ROT 45 110 lb n A U4

4 987 15 101 17 77 upiil^al Uuld

/I Q 0 55 oil 18 37 Biaxial (+) , N =1.524, N„=1.548, N =1.580. 2V is 4 421 4 200 on u /

, a ' g ' Y very large.

3 534 18 020 25 18

3 414 4 211 26 08 Structure

3 115 11 211 28 63

2 993 16 121 29 83 Monoclinic, I2/m (12), Z = 2, isostructural with 2 933 55 112 30 45 NiCl2-5H20. The structure was determined by Miz- uno (1960)

.

2 817 20 202 31 74 NBS lattice constants

:

2 758 30 220 32 44

a = 8.898 (2)

A

2 735 16 112 32 72 b = 7.066(1) 2 716 35 310 32 95

c = 6.644(1) 2 569 19 301 34 89

p — y/.Z-J^J.;

2 410 30 022 37 28

2 219 10 031 40 63

2 206 25 400,321 40 87 u e ns 1 1 y , (carcuiaicQ^ i.^u/

2 079 10 411,321 43 49

2 038 7 222 44 41

1 985 18 312 45 66

• Polymorphism

1 951 5 402,231 46 51

1 940 5 411 46 80

1. PDF card 13-399 [Inst, of Physics, University 2_ 902 17 132 ft / 1

1

College, Cardiff, Wales] reports a cell re- 1 871 8 420 48 62 lated to this form but with the c doubled and with space group P2i/c (14) . The pattern how- 1 8664 8 123 48 75 ever appears quite different, so a polymorph 1 8388 4 330 49 53 may exist. 1 8118 4 213 50 32

1 7873 3 123 51 06

1 7666 7 040 51 70

1 7075 15 422 53 63 References

1 6852 3 141 54 40

1 6136 9 114 57 03 Mizuno, J. (1960). J. Phys . Soc. Japan 15, 1412. 1 6115 8 204 57 11

1 5989 6 431 57 60

1 5769 3 521 58 48

1 5564 10 042,233 59 33

1 5540 6 332 59 43

1 5041 4 323 61 61

1 4932 3 024 62 11

1 4837 3 204 62 55

1 4694 5 503 63 23

1 4665 5 233,224 63 37

1 4554 3 341 63 91

23
Cobalt fluoride hydrate, CoF2*4H20

Sample

The sample was prepared by slow evaporation of

an aqueous solution of C0F2 at room temperature.

Color

Medium red

Structure

Orthorhombic, PZ^ab (29), Z = 4, isostructural

with ZnF2'4H20 and other similar tetrahydrates

The structure of ZnF2-4H20 was investigated by

Rao et al. [1965].

NBS lattice constants:

a = 7.552(2)A

b = 12.658(3)

c = 5.287(1)

Density

(cafculated) 2.221 g/cm

Reference intensity

I/I ^ = l-S

P 0 1 y m 0 r p fi i s m

Easwaran. and Srinivasan [1965] reported, by com- parison of powder patterns, that CoF2-4H90 was isostructural with FeF2-4H20. However, Penfold

and Taylor [1960] reported FeF2-4H20 as rhombohedral . This suggests a second form ofCoF2-4H20

exists

Additional patterns

1. PDF card 1-258 [Hanawalt et al . , 1938]

References

Easwaran, K.R.K. and Srinivasan, R. (1965). Proc. Nuclear Physics - Solid State Physics Symposium,

Calcutta, Part A, 171. Hanawalt, J.D., Rinn, H.W.,and Frevel

Ind. Eng. Chem. Anal. Ed. 10, 457. Penfold, B.R. and Taylor, M.R. (1960)

13, 953. Rao, K.V.K., Naidu, S.V.N. , and Rao, Indian J. Pure Applied Phys. 3, 68.

L.K.(1938).

Acta Cryst.

P.V (1965).

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1,54056 A; temp. 25 °C

/ hkl ^ ( 1

9QQ 5 001 16.75

A DC A 100 120, Oil 18.26

4.096 oD TIT 1 1 1 0 1 cn d \ .bv> 3.776 A

"1 onn dUU 23.54

i.OI / i TOT

1 d 1 24.87

0 on ^ 4 031 27.03

J . 1 DD 25 040 28.17

3.071 •DJ dU 1 on nc

i:9 .05 3.019 rD 1 3 1 29 . 56

c . yo/ ou 01 1 d I 1 29.89

ii.y ly 2 140 30.60

d. . /64 15 221 32.36

2.644 1 nno 33. 88 2.589 i mo0 1 d 34. 62

0 c c 7

<: . DD/ 7 1/11

1 H 1 35.07

2 .484 3 231 36.13

i. . 448 5 112 36.68

2.338 Qon 38.48

2.321 n4

1 00

1 dd 38.76

0

c nc 1 Ud 1 39 .47

0 0 0 "7 7 311 40.29

186 8 151 41 .26 2.165 1 A or\o C.\JL 4 1 . 58 2.136 /)4

0 1 0

^ 1 c 42.28

^ .03 1 1 DU A A CO 44 . d8

. 00 1 4 331 45.28

1 .yby 6 061 ,142 46.31 1.954 7 OCT db 1 46.44

1.927 000 An 10 •M Ad

1 .889 0 4UU A Q 1 A 48. 14

1 0 /I C

1 341 49.34

T on /I /I

1 . 8044 5 312 50.54

1 .7869 00

oy! 0 di\d 51 .07

1 .7606 cD

/111 4 1 1 51 . 89

1 .7515 1 1 322 52.18

1 .7465 7 013 52.34

1 .7117 2 421 ,071 53.49

1 .6921 2 351 54.16

1 .6732 3 332 54.82

1 .6696 3 171 54.95

1.6563 3 123 55.43

1 .6456 3 252 55.82

1 .6213 3 440 56.73

1 .6169 3 360 56.90

1.5893 2 133 57.98

24
Copper fluoride hydrate, CuF2'2H20

Sample

The sample was prepared by slow evaporation of a CUF2 aqueous solution at room temperature.

Color

Brilliant greenish blue

Optical data

Biaxial (-),N =1.502, N =1.522, N =1.534; 2V is medium large.

Structure

Monoclinic, I2/m (12), Z=2. The structure was determined by Abrahams and Prince [1962] using

neutron diffraction.

NBS lattice constants

a = 6.412(1)A

b = 7.403(1)

c = 3.3025(6)

e = 99.46(1)°

Density , (cakulated) 2.954 g/cm^

Reference intensity

'''' corundum

Additional patterns

1. PDF card 6-143 [Wheeler and Haendler, 1954].

References

Abrahams, S. C. and Prince, E. (1962). J. Chem. Phys. 36, 50. Wheeler, CM. Jr. and Haendler, H.M. (1954). J. Am. Chem. See. 76, 263.

Internal standard W, a = 3.16516 A

CuKa, A 1.54056 A; temp. 25 "C

d (A) / hkl 20 (0)

4.805 100 110 18.45 3.700 30 020 24 . 03 3.164 17 200 28!l8

3.113 15 101 28.65

2.983 12 Oil 29.93

2.717 45 101 32.94

2 . 404 <] 220 37 37 2!353 15 211 38.22 2.299 20 130 39.16

2.191 8 121 41 .16

2.023 15 211 44.77

1 .958 5 031 46.08

1 .'919 13 301 47

'.32

1 .850 11 040 49.20

1 .750 6 231 52.24

1 .704 5 321 53.75

1 .650 2 301 55 . 64

1 .629 <1 002 56.44

1 .601 12 231 57.51 1.5818 5 400 58.28

1 .5556 4 202 59.36

1 .5299 6 141 60.46

1.5079 <1 321 61 .44

1 .4930 2

T T 41

62 . 1

1 .4906 <1 022 62.23

1 .4544 <1 420 63.96

1.4413 <1 150 64.61

1 .4342 <1 222 64.97

1 .3685 1 132 68.51 1.3598 <1 202 69.01

1 .3325 4 341 70.63

25
Europium phosphate, EuPO

Sample

The sample was made by I. Mayer [Hebrew University, Jerusalem]. A mixture of (NH4)2HPOl, and

EU2O3 was heated at 500 °C for 2 hours, then at 1100 °C overnight.

Color

Colorless

Structure

Monoclinic, P2i/n (14) , Z=4, isostructural with

monazite [Feigelson, 1964] . The structure of

monazite was determined by Kokkoros [1942]

NBS lattice constants

a = 6.6684(5)A

b = 6.8671(5)

c = 6.3534(5)

e = 103.94 (1) °

Density

(calculated) 5.8O8 g/cm^

Additional patterns

1. PDF card 18-506 [Bril and Wanmaker, 1964]

References

Bril, A. and Wanmaker, W.L. (1964) . J. Electrochem.

Soc. Ill, 1363. Kokkoros, P. (1942). Prakt. Akad. Anthenon 17, 163. Feigelson, R.S. (1964). J. Am. Ceram. Soc. 47, 257.

0 Internal standard W, a 3.16516 A

CuKai A = 1.54056 A; temp. 25 "C

/ hkl

5.127 12 101 17.28

4. 714 9 110 18.81

4.593 25 oil 19 . 31 4.107 40 ill 21.62

4 . 008 18 101 22.16

3 . 461 17 111 25.72

3.435 15 020 25.92

3.237 55 200 27.53

3.084 7 002 28. 93

3 . 034 100 120 29 . 41

3 . 000 5 021 29.76

2.928 15 210 30.51

2.901 6 211 30 . 80 2.813 85 112,012 31.79

2 . 561 25 202 35 . 01

2 .446 2 211 36.71

2 . 399 18 212 37.45

2.395 19 112 37 . 52 2.355 6 220 38.18

2 . 342 1 221 38.41

2 . 296 5 122,022 39.21

2 . 208 3 301 40.83

2.146 25 031 42.07

2.112 25 103 42.79

2 . 104 25 311 42.96

2 .081 19 221 43.44

2.058 2 310 43.96

2.053 3 222 44 .08 1.988 2 131 45 . 60

-L^ Q 9 ^ • ^ Z J 35 212 47 . 22

-L Oz/zf 6 301 47.87

X ODO 3 230 48.70

1.862 14 231 48 . 88 1.839 25 132 , 032 49 . 53

1 . 835 15 103 49 . 64

1 . 827 15 320 49.87

1 . 7988 2 123 50.71 1.7737 2 113 51.48

1.7638 11 023 51 . 79

1 7339 19 322 52 . 75

1 7 9 97 4 231 53.12

1 7 1 7n 5 040 53.31 1.7043 25 132,223 53.74

1.6593 11 140 55.32

1.6377 1 141 56.49

1.6180 4 123 ,400 56.86

1.6002 7 402 57.55 1.5782 2 141 58.43 1.5750 7 410 58.56

1.5701 7 330 58.76

26
Europium phosphate, EuPO. - continued

r1 /A 1 1 llKl hhl Zi { )

1.5583 2 412 59.25 1.5547 4 312 59.40

1.5476 2 114 59.70

1.5420 5 004 59.94 1.5322 2 213 50 . 36

1.5288 1 033,323 60.51

1.5168 3 240 61.04

1.5101 5 332 61.34

1.5059 10 214 61.53

1 . 5003 4 142 ,042 61 . 78

1.4503 2 422 64.16

1.4473 1 322,411 64.31

1.4417 4 124 64.59

1.4358 3 241 64.89

1.4322 2 133 65.07

1.4295 3 223 65.21

1.4260 3 242 65.39

1.4062 1 024 66.43

1.3974 3 314 66.90

1 . 3591 2 421 69.05

1.3473 4 431 69.74

1.3434 . 5 150,340 69.97

1.3379 3 423 70. 30 1.3320 3 143 70.66 1.3263 2 151 71.01

1.3179 4 324,043 71.53 1.3152 7 124 71.70

1.3091 11 332,402 72.09 1.3052 10 342,134 72.34

27
Glucose, D, alpha, (dextrose), CgHj^Og

Sample

The sample was NBS Standard Reference Material

41a. The dextrose was produced by Pfanstiehl

Laboratories, Inc. Chicago, Illinois

moisture less than 0.02%

ash less than 0.01%

Color

Colorless

Structure

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

Dove, 1931]. The structure was determined by

McDonald and Beevers [1952] .

NBS lattice constants:

a = 10.368(2)A

b = 14.856(2)

c = 4.9808(6)

Density , (calculated) i.56o g/cm^

Reference intensity

''^'corundum'

Additional patterns

1. PDF card 1-374 [Sponsler and Dove, 1931]

2. PDF card 3-228 Inst, of Physics at University College, Cardiff, Wales.

References

McDonald, T.R.R. and Beevers, C.A. (1952). Acta

Cryst. 5, 654. Sponsler, O.L. and Dove, W.H. (1931). J. Am. Chem.

Soc. 53/ 1639.

0 Internal standard Ag, a =^ 4.08641 A

CuKa , A = 1.54056 A; temp. 25

d (A) I hkl

8.50 -J1 110 10. 40 7.42 6 020 11.91

6 . 04 15 120 14.66

5.181 14 200 17.10

4.894 1 210 18.11

4.724 20 Oil 18.77

4.487 4 101 19.77

4 . 298 100 111 20.65 4.251 8 220 20.88

3.841 4 121 23.14

3.709 1 040 23 . 97 3.590 4 201 24.78

3 . 493 11 140,211 25.48

3.366 2 310 26.46

3. 326 3 131 26.78

3.234 2 221 3.132 19 320 28.47

3 . 018 1 240 29.57

2.977 2 041 29.99

2 .907 4 231 30.73

2.856 4 150 31.29

2.833 1 330 31.55 2.789 <1 311 32.06

2.651 2 321 33.78 2.590 5 400 34.50

2.581 AH 241 34.73 2.551 4 410,051 35.15

2 . 530 2 340 35.45 2.489 8 002 36.05

2.477 9 151,060 36.23

2.455 7 012 36.57 2.449 7 420 36.67 2.423 2 102 37.08 2.408 1 160 37.31

2.390 1 112 37.60

2.362 7 022 38. 07 2.295 4 430 39.22

2 . 273 4 411 39.62 2.255 6 341 39.94 2.233 1 260 40.35

2.217 4 061 40.66

2.196 1 421 41.06

2.168 1 161 41.62

2.150 1 222 41.99

2.125 <1 440 42.51

2.085 1 431 43.36

2.080 1 170 43.47

2.053 4 510,351 44.08

2.002 1 312 45.26

1.963 2 270 46.20

28
Glucose, D, alpha, (dextrose), CgHj^Og - continued

d(A) I hkl 20(-)

1 .953 2 450 , 071 46 . 47

1 . 918 2 171 47 . 36 1.914 2 501 ,530 47 .47

1 . 899 1 511 47 . 87 1.867 1 361 48.74

1.854 1 521 49.10

1.827 1 180, 271 49 . 87 1.818 <1 451 50.14

1.809 <1 370 50.40

1.791 2 252,460 50.95

1.786 1 531 51 . 10 1.775 <1 342 51 .43 1.756 1 062 52 . 05 1.745 <1 422 52 . 39 1.741 <1 081 52.52

1.716 <1 610 181 53.35

1.701 1 541 ,550+ 53 . 86

1 .684 1 451 620 54 . 44 1.671 1 352 54 . 90 1.663 1 262 55.18

1.650 <1 013 ,281 55 . 66 1.630 1 190,113 56.39

1.623 1 611 56.65

1.617 <1 442 56.90

1.601 1 123 57.53

1.595 • 2 172,621 57.75

1.5811 1 203 58.31 1.5664 1 091,640+ 58.91

29
Indium sulfide, In^S

Sample

The 10283 was made by W.S. Brower by heating the elements in a sealed silica tube at 460 °C for

sixteen hours and at 880 °C for six hours.

Color

Unground: dark grayish red Ground: strong reddish brown

Structure

Tetragonal, I4i22 (98), Z=16. The structure was studied by Rooymans [1959] and by Goodyear and

Steigmann [1961].

NBS lattice constants: o a = 7.619(1)A

c = 32.329(4)

Density ^ , (cah:ulated)4-613 g/cm^

Reference intensity

'^'cotunduni" 4.2

Polymorphism

Hahn and Klinger [1949] found that a low temper- ature form transformed irreversibly at about

330 °C to a high form which they indexed as cubic with a few extra non-cubic lines.

Additional patterns

1. Goodyear and Steigmann [1961],

References

Goodyear, J. and Steigmann, G.A. (1961). Proc.

Phys. Soc. 78 491

Hahn, H. and Klinger, W. (1949). Z. anorg. Chem. 260, 97. Rooymans, C.J.M. (1959). J. Inorg. Nucl . Chem. 11,

78.

30

Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 "C

n d (A) / hkl

8.09 4 004 10.93 7.40 3 101 11.95

6.21 30 103 14.24

5.110 1112 17.34

4.927 2 105 17.99

4.041 3 008 21 .98 3.947 2 107 22.51

3.811 18 200,116 23.32

3.445 2 204 25.84

3. 392 2 211 26.25

3.249 100 109,213 27.43

3.112 12 206 28.66

3.015 1 215 29.60

2.770 3 208,1 -1 -10 32.29

2.741 3 1 -O-ll ,217 32.64

2.694 50 0-0-12,220 33.23

2.557 1 224 35.07

2.532 1 301 35.42

2.472 4 219,303 36.31 2.382 1 312 37.74

2.364 3 1 •0-13,305 38.04

2.309 1 314 38.97

2.225 3 2- 1• 1 1 ,307 40. bl 2.199 9 2-0-12,316 41 .00 2.123 1 1 -1 -14 42.54

2.107 2 321 42.88

2.074 45 309,323 43.61 2.009 3 2-1 -13,325 45.09

1 .905 65 2-2-12,400 47.71

1 .845 1 1-0-17,411 49.34

1 .8213 6 329,413,+ 50.04

1 .7766 1 3-0-13,415 51 .39

1 .7224 1 334,408,+ 53.13

1 .7161 1 3-2-11 ,417 53.34

1 .7037 3 336,420,+ 53.76

1 .6673 3 3.1 .14,424 55.03

1 .6615 3 1-0-19, 2-1-17 55.24

1 .6429 13 3-0-15,419 55.92

1 .6242 5 426,2-0-18 56.62

1 .6161 3 2-2-16,0-0-20 56.93

1 . 0/U

c DO . / D

1 .5647 2 4-1-11 58.98

1 .5556 10 4-0-12 59.36

1 .5224 1 2-1-19,431 ,+ 60.79

1 .5090 4 1 -0-21 ,3-2-15 61 .39

1 .4876 3 2-0-20,512 62.37

1 .4835 2 4-1-13,435 62.56

1 .4475 1 437 64.30

1 .4403 4 3-1-18,516,+ 64.66

1 .4181 2 1-1-22,3-3-14 65.80
indium suifide, in^S^ - continued

d (A) I hkl 20 (°)

1 .4137 2 3-0-19,521 ,+ 66.03

1 .4028 16 439,523,+ 66.61

1 .3527 2 4-3-11 ,527 69.42

1 .3470 8 440,0-0-24 69.76

1 .3252 1 3-2-19,4-l -17 71 .08

1 .2746 1 1 •0-25,5-2-n 74.36

1 .2701 2 2-0-24,536,+ 74.67

1.2442 9 4-3-15,613,+ 76.50

1 .2364 2 4-2-18,606 77.07

1 .2301 2 3-0-23,615,+ 77.54

1.2119 1 M-26,608,+ 78.93

1 .2046 6 4-4-12,620,+ 79.49

1 .1895 1 4-3-17,541 80.72

1.1829 1 l-0-27,619,+ 81.26

1.1728 1 4-2-20 82.11

1 .1524 1 3-0-25,547,+ 83.89

1 .1488 1 5-M8,6-0-12 84.21

1 .1294 5 549,633,+ 86.00

1 .1190 1 4-l-23,635,+ 87.00

1 .0997 14 4-0-24,6-2-12 88.93

1.0832 <1 3-0-27,639,+ 90.65

1 .0566 2 556,640,+ 93.61 1.0462 2 6-1 -17,721 94.83

1 .0418 7 3-2-27,709,+ 95.36

1 .0368 4 6-0-18,646,+ 95.97

1 .0334 3 l-0-31,725,+ 96.38

1 .0223 1 5-5-10,648,+ 97.79

1 .0048 1 6-3-15,729 100.10

0.9715 2 7-0-15,653,+ 104.91 .9524 4 4-4-24,800 107.96

.9413 1 659,743,+ 109.83

31
Iron chloride hydrate, FeCl2 -21120

Sample

The sample was prepared by permitting anhydrous

FeCl2 to hydrate in humid air. The sample was somewhat hygroscopic.

Color

light yellowish brown

Structure

Monoclinic, C2/m (12), Z=2, isostructural with

CoCl2'2H20 and MnCl2'2H20. The structure was determined by Morosin and Graeber [1965] .

NBS lattice constants: ^ a = 7.3523(6)A

b = 8.5609(8)

c = 3.6367(3)

& = 98.10(1)°

Density , , (catculated) 2.335 g/cm^

Additional patterns

1. PDF card 1-210 [Hanawalt et al . , 1938]

References

Hanawalt, J.D. , Rinn, H.W.,and Frevel, L.K. (1938) . Ind. Eng. Chem. Anal. Ed. 10, 457. Morosin, B. and Graeber, E. J. (1965). J. Chem.

Phys. 42, 898.

Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

d (A) I hkl

5.548 100 110 15.96

4.281 75 020 20.73 3.641 7 200 24.43 3.600 7 001 24.71

3.181 8 111 28.03

2.884 45 111 30.98

2.773 45 220 32.25 2.763 90 201 32.38

2.657 25 130 33.70

2.396 45 201 37.50

/ hkl 2r>(o)

2.335 12 310 38.53 2.321 25 221 38 . 77 2.193 5 131 41 . 13 2.141 35 040 42 .18 2.092 45 311,221 43.21

2 .088 35 131 43.30

1.848 7 330, 311 49 . 26 1.840 6 041 49 . 51 1.820 19 400 50 . 09 1.800 13 002 50.67

1.769 14 112 51.62 1.721 9 331 53 .18 1.711 7 202 53.49

1 .692 20 241 54 . 17 1.674 11 420 54.79

1.6668 9 150 55.05 1.6609 8 112 55 . 26 1.6593 7 022 55 . 32

1. 5959 18 241 57 . 72 1.5772 4 331 58.47

1.5313 4 151 60.40

1.5270 7 132 60. 59 1.4943 6 151 62 .06 1.4485 3 421 64. 25 1.4352 4 510 64.92

1 . 4268 5 060 65 . 35 1.3987 3 350 66 . 83

1 . 3863 9 440 67.51

1. 3775 8 042 68 . 00 1.3408 6 351,312 70.13

1 . 3263 <4 061 71.01

1. 3138 <4 422 71 . 79 1.2966 <4 530 72 . 89 1.2739 <4 511 74 .41 1.2693 <4 351 74.72

1.2677 4 261 74. 83 1.2432 4 152 76 . 57

1 . 2254 4 261 , 332 77 . 89

1. 2065 4 512,170 79. 35 1.2021 4 601 79.70

1 . 1981 4 402 80 .02 1.1906 <4 203 80.63

1 .1741 <4 531 82 . 00 1.1605 4 442 83 . 17 1.1572 4 621 83.46

1.1536 4 422 83.78

1.1481 4 113 84.28

1.1472 4 223 84.36

1.1357 <4 171 85.41 1.1317 <4 313 85.78
Lead bromide chloride, PbBrCI

Sample

The sample was prepared by melting a 1:1 mixture

of PbCl2 and PbBr2. The sample was then ground

and annealed in a sealed glass tube at 400 °C overnight.

Color

Colorless

Structure

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

BaCl2 . There is a complete solid solution series

between PbBr2 and PbCl2 [Calingaert et al.,1949]

The structure of PbCl2 was deteirmined by Brakken

and Harang [1928]

NBS lattice constants:

a = 7.801(1)A

b = 9.207(1)

c = 4.5803(5)

Density

(cakulated) 6.512 g/cm^

Reference intensity

'^'corundim ' 2.0

References

Brakken, H. and Harang, L. (1928). Z. Krist. 68, 123. Calingaert, G., Lamb, F.W. , and Meyers, F. (1949).

J. Am. Chem. Soc. 71, 3712.

o Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

O d (A) 7 — ( /

5 . 949 2 110 14.88

4.607 6 020 19.25

4.101 17 Oil 21.65

3.964 80 120 22.41

"3 QQ "7 o . oy / 30 200 22'. 80

3.632 90 111 24.49

2 , 998 30 121 29.78

2.976 20 220 30.00

2.856 16 130 31.29

2 . 826 100 211 31.64

2 . 550 50 031 35.17

2 . 503 8 310 35.84 2.496 3 221 35.95 2.423 16 131 37.07

Z , J UZ 40 040 39.09

O O Q 1 Z . Z!?! 40 002 39.30

40 320 39.78

2.207 10 140 40.85

2.196 40 311 41.06

O 1 1/1 Z . 1 -3f± 40 231 42. 32

Z . Ud± 1 022 44.12

z • U 1 321 44.61

1.982 30 122,240 45.74

1.949 10 400 46.55

1 Q no 1 410 47.63

J.

1

. ROT OZX 1 331,241 50.05

5 222 50. 22 1.795 1 420,401 50.83

1.7922 3 150 50.91

1 . 7869 4 132 51.07

1 . /bio 2 411 51.86

1 . 7239 1 340 53.08

1.7090 1 051 53.58

1.6895 3 312 54.25

1 . 6682 16 151 55.00

1 .6229 10 042 56.67

1 . 6102 20 322 57.16

1.5896 3 142 57.97

1.5647 3 251 58.98

1 c: y1 Q o 7 431 59.65

1 . 5348 2 060 60.25

1 . 5052 8 013,160 61.56

1.4984 6 332,242 61.87

1.4874 6 440 62.38

1.4846 10 402 62.51

1.4786 9 113 62.79

1.4663 1 412 53.38

1.4581 12 511 63.78

1.4278 16 260,351 65.30

1.4245 4 123 65.47

33
Lead bromide chloride, PbBrCI - continued

a (A) r

/ HRl OP/ o\

1.4111 1 152 66.17

1.4052 8 213 66.48

1.3770 1 342 68.03

1.3672 6 033 68.58

1.3463 2 252,133 69.80

1.3310 4 531 70.72

1.3216 1 360 71. 30 1.3030 4 313 72.48

1.2900 5 233 73. 33 1.2751 1 062 74.33

1.2639 5 071 75.10

1 .2580 3 162 75.51

1.2479 3 171,442 76. 23

1 . 2416 4 522 76 .69 1.2395 3 611 76.84

1.2119 6 262 78.93

1.2025 2 271,403 79.67

1.1920 1 413 80.51

1.1626 3 153 82.99

1.1586 2 631 83.34

34
Magnesium bromide hydrate, MgBr^'GH^O

Sample

The sample was prepared by treating UgCO^ with a slight excess of an aqueous solution of HBr and

evaporating at about 80 °C. The first crystals

formed were used.

Color

Colorless

Structure

Monoclinic, C2/m (12), Z = 2, isostructural with

MgCl2'6H20. The structure was determined by An- dress and Gundermann [1934] .

NBS lattice constants:

a = 10.286(1)2

b = 7.331(1)

c = 6.211(1)

g = 93.34(1)°

Density

(caJculated) s.ove g/cm^

Ref ererice intensity

1/i . = 2.9

CO!URduill

Additional patterns

1. PDF card 1-1045 [Hanawalt et al., 1938].

References

Andress, K.R. and Gundermann, J. (1934). Z. Krist.

87A, 345. Hanawalt, J.D., Rinn, H.W. , and Frevel, L.K. (1938) Ind. Eng. Chem. Anal. Ed. 10, 457.

Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

d (A) /

f, on 10 001 14.28

D . 1 oJ 5 200 17.26

4.375 9C 111 1 1 1 9n 9P C\J . CO 4.225 1 nn 111 91 ni f . u/ u zin C.\J 1 91 fi9

2 201 23.12

35 020 24.27

3.154 1 u n9i 9P 97 CO . C 1 3.101 zin tu 9ft CO , 77t 1 9 QQ9 99n 9Q Q/I ^y . yn

c . ooD 18 Til 31 .53

9 7Q1 30 112 32.04

2.724 7n 909 991 . oO 2.717 "^9 OtA OC . C .000 •3O 991 "3^ 7'3

c. . OOy 1 202 34.62

c. . OOo 1 400 34.91 2.423 3"ni 0/"37 nft . uo 2.378 1 '^n 0

"37 ftn / . ou

7 099 370 / . Q7y /

9 '391; 14 401 38.70

9 9C/I

1 312 39.97

2.210 q 1 "^1 zin 7Q

2.187 1

1 '999 LLC dl 9c; ^ . 1 00 i\"t X\ 9 A9 97

£1 . 1 1 4 6 222 42.73

. Ub/ 1 003 43.77

2.037 0 AA AA

2.021 00 f^ 1 /I/I on 't'f . OU

1 o on 1 . yoy /I 4D . Do

1 . y /3 4 Tl3 45.95

1 . 963 4 421 46.20

1 .958 /I 90^ /I T/l f0 . of

1 .933 9 111 1 1 o 40 . yo

1 . y 1 b

QO

1^1

0 1 1 zi7

1 onn 1 . yyy 12 T32 47.86

1 Q7Q 1 .cs/y 6 203 48.39

1 .875 1 u

091 1 99 /ift t;i 1.8543 9 c;i 1 AQ . HQuy

1 . oo^y n4 ZIQ 70

1 . oUU'l- 2 023 50.66

1 . /oU4 7 ?22 51.27

1 .7634 4 Tl 3 51 .80

1 .7266 3 ?23,240 52.99

1.7117 3 600,512 53.49

1 .7034 2 422 53.77

1 .6792 3 313 54.61

1 .6718 6 223,241 54.87

1 .6576 2 5"03 55.38

1 .6486 2 332 55.71 35
Magnesium bromide hydrate, MgBr^'GH^O - continued

d (A) / hkl

1 .6261 2 512,601 56.55

1 .5720 2 530 58.68

1 .5667 2 403 58.90

1 .5504 5 6211,004 59.58

1 .5403 5 531 60.01

1 .5213 2 '242 60.84

1 .5128 4 114 61 .22

1 .5085 3 204,531 61 .41

1 .4958 1 242 61 .99

1 .4861 2 621 62.44

1 .4609 2 441 ,204 63.64

1 .4581 2 333 63.78

1 .4391 4 441 64.72

1 .4280 2 532,024 65.29

1 .4189 2 711 65.76

1 .4156 1 151 65.93

1 .4103 2 151 66.21

1 .3906 1 513 67.27

1 .3776 <1 532 67.99

1 .3625 2 404,442 68.85

1 .3573 3 '603,224 69.15

1 .3475 2 350 69.73

1.3381 1 243 70.29

1 . OOt

?L. 71 ?

1 .3231 1 351 71 .21

1 .3189 <1 T52 71 .47

1 .3120 2 243 71 .90 1.3106 1 351 ,152 71 .99

36
Magnesium chloride hydrate (bischofite), MgCl2'6H20

Sample

The sample was prepared by boiling a saturated

aqueous solution of MgCl2 and filtering off the

crystals. The sample was somewhat hygroscopic.

Color

Colorless

Optical data

Biaxial (+), N(,=1.498, Ng=1.505, Ny=1.525. 2V is large.

Structure

Monoclinic, C2/m (12), 1=1, isostructural with

MgBr2 -61^20. The structure of bischofite was de- termined by Andress and Gundermann [1934].

NBS lattice constants

a = 9.871 (2)A

b = 7.113(1)

c = 6.079(1)

6 = 93.74(1 )

Density

(cafculated) 1.585 g/cm^

Reference intensity

''''corunduffl "0.8

Additional patterns

1. PDF card 1-431 [Hanawalt et al . , 1938].

RcfBrsnccs

Andress, K.R. and Gundermann, J. (1934). Z. Krist.

87A, 345. Hanawalt, J.D., Rinn, H.W.,and Frevel , L.K.(1938).

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

Internal standard Ag, a = 4.08641 A

CuKai \ = 1.54056 A; temp. 25 °C

a (A) /

5.77 17 110 15.34

4.263 20 Til 20.82

4

A

. 11 mU 1 1 00 111 21 .65

0 . yoiD onJO OAT 201 22.46

Q 7nQ 0 . /Uo 1 U 9mdU 1 23.98

3.556 30 020 25.02

3.068 2 021 29.08

rb 002 29 .43

9 QQl

J 1 0 29 .95

C . ocSo DO 30.99

2.740 35 311 32.66

2.728 55 112 32.80

c .00] oo dUZ 33. 65

9 P.A'i onyu ii^ 1 ,112 33.89

/ 31 1 34.25

2.567 9 221 34.92

2.463 7 400 36.45

9 "3 9^^ C . JOO y 401 38.50

9 'JflQ C . OVO 9 C no9 T on vdd , 1 30 38.99

9 9 09 C . did 30 401 40.38

2.192 2 312 41 .15 2.167 5 131 41 .65

0 ^ AC QO 1 0 1 42. 10

0 TOT 3 oo o 42 . 39

9 nc

c

c . (Job o0 31

2

43 .80

2.051 n 222 44.11

1 .952 2 421 46.49

1 099 0

o on 330 /I "7 O C 47 . 25

1 .y 14

-7/ 203 47 .46

/:D

/I O 1 42 1 48.10

1.849 35 T32 49.25

1 .844 20 511 49.38

T oon r0 203 49 . 79

T 0 1 O -7/ 331 50. 32

1 . //O 1 D n /I n

51 . 35

1 7c;7

1 . / D / D CO nn Xic. . UU

1 .7272 13 422 52.97

1 .7218 11 313 53.15

1 .6860 4 223 54.37

1 .6418 3 600 55.96

1.6221 6 241 56.70

1.5964 5 332 57.70

1 . 5088 4 133 61 .40

1 .4874 12 531 62.38

37
Manganese chloride hydrate, MnClj'ZH^O

Sample

The sample was prepared by heating a solution of

iyinCl2 -41120 in ethyl alcohol. Excess alcohol was removed by pressing between filter papers.

Color

Light pink

Optical data

Biaxial (+) , N =1.583, very large.

Structure

No=1.613, N =1.664; 2V is

Monoclinic, C2/m (12), Z=2 [Neuhaus, 1937], isostructural with C0CI2-2H2O. The structure was determined by Vainshtein [1952]

NBS lattice constants:

a = 7.4062 (5)A b = 8.8032(5)

c = 3.6881 (5) e = 98.22 (1)

Density

(calculated) 2.259 g/cm^

Reference intensity

I'l , = 2.3

Additional patterns

1. PDF card 1-199 [Hanawalt et al., 1938].

2. PDF card 3-743 [Neuhaus, 1937].

References

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

Ind. Eng. Chem. Anal. Ed. 10/ 457. Neuhaus, A. (1937). Z. Krist. 98, 112. Vainshtein, B.K. (1952). Dokl . Akad. Nauk SSSR 83, 227.

o Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 "C

d (A) / hkl 2t (°) 5.636 100 110 15 .71 4.399 65 020 20 .17 3.667 3 200 24 25 3.227 4 111 27 .62 2.922 25 111 30 57

2.817 30 220 31 74 2.794 45 201 32 01 2.725 14 130 32 84 2.419 25 201 37 13 2.355 16 221,310 38 19

d(A) / hkl 20(0)

z . z Uz ly C\AC\ '^u . ^b

2 . 130 1

131 42 . 41

2 . 120 20 221 42 . 61

Z , lit) lo 111 J 14tz A o 7n . /

1.887 1 240 48.19

1 O "7 Q 1 . o /o oz J jU AQ A'i 1 . 866 2 311 48 . 75 1.833 9 400 AO, 7 1

T Q o t^ n 1 , oz D UQ UUz /IQ Q 0 fiy . y z 1.7945 7 112 50.84

1 "7 /I QQ A ITT O J 1 Dz . Z J 1 . 7287 9 241 52 . 92

1 . / IzU z 1 _) J . 'its 1 . 6918 c

_) fiA onzu D4i , 1 / 1.6282 9 241 56.48

1 . 6004 <1 331

1 , 5547 3 132 59 . 40

1 . D Ju4 oz X jl Anbu /I /I

, 44

1 . 4673 1 060 63.33

1.4463 1 510 64.36

1 . 4285 1 J _) U b-> . zD

1 . 4084 D /I /in Db . J

1 . Jtir^D Z J Dl DO . 1

1 . 3618 1

Oii:; n nc i zoU , Ubl bo . oy 1.3116 <1 530 71.93

1 , 2988 1 _261 72.75

1 . 2841 1 bll ~ _ 7 0 1 . 2545 1 OCT zbl 7 7(^ / D . / b 1.2393 1 1 /U / b . Ob 1.2118 1 601 78.94

1 . 2096 1 402 7Q 1 1 /y , 11

1 . lob / ^ 1 Z) j1 ouQH . QRy J 1.1771 1 620 ol . / D 1 . 1682 3 bzl Q o £^ n oz . DU 1.1654 2 171 82.75

1 . 145 3 2 460 84 . 53

1 • J. JD J 532 85 . 36

1 . 1 zoo <- n ^ 1 86 . 27

1 1181 ]_ 370 87 . 09 1.1116 1 601,551 87.73

1 . 1002 < 1 non 88 87

1 . 0893 1 J /

90 00

1 ,u / /

^ 1 D Z X 91 . 24

1 . 0658 1 1 92 . 56

1 , 0615 1 D'il 93 05

1.0396 <1 710,711 95.62

1.0372 1 172 95.92

1.0239 <1 281 97.58

1.0096 1 552 99.45

0.9923 1 641 101.84

.9862 <1 730,731 102.71

38
Mercury ammine chloride, Hg(NH^)2Cl2

Sample

The sample was prepared by exposing finely

ground HgCl2 to NH3 gas in a previously evacuated desiccator.

Color

Colorless

Structure

Cubic, Z=l/2, structure determined by MacGillavry and Bijvoet [1936]

.

NBS lattice constant: ^ a - 4.053(2)A

Density

(catculated) 3.809 g/cm^

Reference intensity

'''^'cotunduffl' 1-6

0 Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; tennp. 25 °C

d (A) / hkl 9,. (')

2.868 17 110 31 16 2.342 100 111 38 .41 2.028 70 200 44 .65 1.4332 25 220 65 .02 1.2220 19 311 78 .15 1.1699 8 222 82 .36

Additional patterns

1. MacGillavry and Bijvoet [1936]

References

MacGillavry, C. H. and Bijvoet, J. M. (1936). Z. Krist. 94, 231.

39
Neodymium phosphate, NdPO

Sample

The sample was made by I. Mayer [Hebrew University, Jerusalem]. A mixture of (NHi^) 2HP0ij. and

Nd203 was heated at 500 °C for 2 hours, then at 1100 °C overnight.

Color

Pale purplish pink

Structure

Monoclinic, P2i/n (14), Z=4 , isostructural with

monazite. The structure of NdPO^ was determined

by Mooney [1948]

NBS lattice constants i^, a = 6.7441(6)A

b = 6.9584(7)

c = 6.4111(7)

e = 103.67 (1)

Density , (calculated) 5.435 g/ciii

Reference intensity

'^'corundum

''""'^

Polymorphism

NdPOij occurs also in a low temperature modification, which may require some zeolite water for stabilization [Mooney, 1950] . PDF card 4-644 is of this form.

Additional patterns

1. Weigel et al . [1965]

References

Mooney, R.C.L. (1948). J. Chem. Phys. 16, 1003. Mooney, R.C.L. (1950). Acta Cryst. 3, 337. Weigel, von F., Sherer, V. and Henschel, H. (1965)

Radiochimica Acta 4, 18.

o Internal standard W, a = 3.16516 A

oi A = 1.54056 A; temp. 25 "C

d (A) I hkl 2^ C)

5.17 14 101 17 13 4.78 10 110 18 56 4.645 25 oil 19 09

4. 151 45 ill 21 39

4 .064 16 101 21 85

3 . 508 19 111 25 37 3.479 18 020 25 58 3.277 60 200 27 19 3.116 8 002 28 62 3.072 100 120 29 04

3 .040 7 021 29 36 2.965 17 210 30 12 2.933 5 211 30 45

2 . 842 100 012,112 31 45

2 . 583 25 202 34 70

2.479 <1 211 36 .21 2.423 25 112,212 37 08 2.385 7 220 37 .68

2 . 368 2 221 37 .97

2 . 321 6 022,122 38 . 77

2 . 233 3 301 40 .36 2.187 3 130 41 .24 2.174 25 031 41 .51 2.129 40 103 42 .43

2 . 126 40 311 42 . 48

2 . 109 25 221 42 .84 2.085 3 310 43 .36 2.075 3 122,222 43 .58

2 . 038 1 113 44 .42

2 . 015 2 131 44 .95

1 . 991 <1 013 45 .53 1.949 35 212 46 .55 1.924 9 301 47 .19 1.892 1 230 48 .04

1 . 885 16 231 48 . 25

1.860 35 032,132 48 .93 1.851 19 320 49 .19 1.8165 2 123 50 .18

1 . 7945 2 113 50 .84

1 . 7834 11 023 51 . 18

1 . 7521 20 322 52 .16 1.7400 7 040 52 .55 1.7266 25 132,232 52 .99 1.7215 20 303 53 .16 1.6812 12 140 54 .54

1.6715 1 313 54 .88 1.6494 1 141 55 .68 1.6383 6 123,400 56 .09 1.6159 9 402 56 .94 1.5989 2 141 57 .60 40
Neodymium phosphate, NdPO^ - continued

d (A) / hkl

1.5949 9 410 SI 1.5903 8 330 57.94

1.5757 5 312 58.53

1.5616 3 114 59.11

1.5573 6 004 , 204 59 . 29

1.5427 <1 323 59.91 1.5364 3 240 50.18

1.5267 6 332 60.60

1.5193 13 214,042 60.93

1.4820 <1 420 52.63

1.4659 3 411,422 63.40

1.4554 6 124,241 63.91

1.4477 4 223 64.29

1.4431 4 142,242 64.52

1.4214 1 024,224 65 .63

1.4092 3 314 66.27

1.3768 4 421 68.04

1.3636 5 431 68.79

1.3605 5 150,340 68.97

1. 3534 2 303 69 . 38

1.3507 3 423 69.54

1.3470 3 143 69.75

1.3436 3 151 69.95

1.3332 5 043 70.59

1. 3292 11 324,313 70.83

1.3270 13 332,402 70.97

1.3237 6 511 71.17

1.3200 8 342 71.40

1.3187 8 134 71.48

1 . 3125 2 233 71 . 87

1.3063 2 243 72.27

1.3030 5 412 72.48

1.2927 5 034,234,+ 73.15

1.2880 3 510 73.46

1 . 2805 2 250 , 105 73.95

1.2701 12 152,414,+ 74.67

1.2595 4 115,431 75.41

1.2495 2 503 76.12

1 . 2382 6 522 76 . 94 1.2300 <1 513 77.55

1.2254 8 501,152 77.89

1.2228 12 334 78.09

1.2123 2 224 78.90

41
Nickel chloride hydrate, NiCI^-SH^O

Sample

The sample was prepared by slow evaporation at room temperature of an aqueous solution of NiCl2

(Fisher Scientific Co.)- Because of the platy

nature and the instability of the material, the intensity values are subject to some error.

Color

Deep yellowish green

Optical data

Biaxial (+) N very large=1.590, N„=1.620, N =1.648; 2V is

6 Y

Structure

Monoclinic, l2/m (12), Z = 2, isostructural with

CoCl2'6H20. The structure was determined by Mizuno (1961).

NBS lattice constants:

a = 8.786(2)A

b = 7.076 (2) c = 6.625(2)

e = 97.21 (1) °

Density

(calculated) 1.932 g/cm^

Additional patterns

1. PDF card 1-200 [Hanawalt et al . , 1938]

References

Hanawalt, J.D., Rinn, R.W. , andFrevel, L.K. (1938). Ind. Eng. Chem. Anal. Ed. 10, 457. Mizuno, J. (1961). J. Phys. Soc. Japan 16, 1574.

O Internal Standard Ag, a = 4.08641 A

CuKa 1 A= 1.54056 A; temp. 25 °C

d (A) I hkl 20('')

5.59 100 ioi 15.83

5.50 40 110 15 . 10 4.96 12 101 17 . 88

4 . 82 35 oil 18 . 39 4.360 2 200 20.35

3 .542 10 020 25.12

3.392 2 211 26 . 25 3.288 1 002 27.10

3 . 095 4 211 28 . 82

2 .994 9 121 29.82

2 . 926 35 112 30.53 2.799 17 202 31.95

2.747 30 220 32 . 57

2 . 729 5 112 32 . 79

2 .589 20 310 33.29

2 . 543 8 301 35.27 2.407 15 022 37.32 2.220 3 031 40.50

2 . 211 2 312 40 . 77

2 . 192 5 103 , 321 41 . 14

2 . 178 20 400 41.42

2.065 3 103,321 43 . 81 2.057 7 411 43 . 98

2 . 030 4 222 44 . 59 2.013 1 231 45 . 00

1 . 980 3 213 45.80

1.971 8 312 45 . 00 1.932 3 402 47 . 00

1 . 921 3 411 47 . 29

1 . 900 10 132 47 . 83

1 . 862 5 123 48.85

1.855 5 420 49 . 03 1.832 2 330 49 . 74

1 . 783 1 123 51 . 20

1 .695 7 422 54 .07

1 . 587 3 141 54.35

1.536 1 501 55 . 17 1.5084 3 114 413 57.23

1 . 5045 6 204 033 57.38

3 431 58.00

1.5853 3 512 58.14

1. 5609 2 521 59.14 1.5575 2 042 59.28

1.5483 4 332 59.57

1.4969 2 323 51.94

1.4774 1 204 52.85

1.4628 2 233,224 63.55

1.4558 2 503 53.89

1.4514 2 341 54.11

42
Nickel fluoride hydrate, fi'\F^-H\\^0

Sample

The sample was made by slow evaporation at room temperature of an aqueous solution of NiF2 with

a si ight excess of HF.

Color

Brilliant yellow green

Structure

Orthorhombic, PZjab (29), Z=4, i sostructural

with ZnF2"4H20. The space group and cell parameters of ZnF2-4H20 were determined by Rao et al

[1965].

NBS lattice constants: ^ a = 7.485(2)A

b = 12.482(2)

c = 5.272(1)

Density , (cateulated) 2.276 g/cm^

Reference intensity

'^'corundum ^.0

Polymorphism

Easwaran and Srinivasan [1965] reported, by com- parison of powder patterns, that NiF2-4H20 was isostructural with FeF2-4H20. However, Penfold

and Taylor [1960] reported FeF2.4H90 as rhombohedral . This suggests a second form ofNiF2-4H20

exists

Additional patterns

1. PDF card 1-267 [Hanawalt et al . . 1938]

References

Easwaran, K.R.K. and Srinivasan, R. (1965). Proc. Nuclear Physics - Sol id State Physics Symposium,

Calcutta, Part A, 171

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

Ind. Eng. Chem. Anal. Ed. 10, 457. Penfold, B.R. and Taylor, M.R. (1960). Acta Cryst.

13, 953. Rac'K.V.K., Naidu, S.V.N. , and Rao, P.V. (1965).

Indian J. Pure Applied Phys. 3, 68.

c Incernal standard Ag, a = 4.08641 A

v> Li Iv CZ , A = 1.54056 A; temp. 25 °C

d (A)

r/ nkl

D . C.O 6 001 16 78

H . C30/ 85 Oil 18 25 4.795 1 00 11 ?nC.U 1 ft

i o 49 4.075 50 1 1

1 1 1 c 1 79

6 200 ?3 73

3 121 25 09

O • u u 3 031 27 28 3.120 30 04n CO 59 3.052 4 24

35 21

ou30 13

c. . / H 1 15 221 32 64

1 002 33 97 2.580 3 \J 1 c 74 2.528 8 141 35 48

C . HDU 3 231 36 49

? 4^Q 6 112 36 82

4 122 38 98 2.256 1 051 3Q 93 2.219 8 31

40 62

?c. . 11 JCJ 25 C-KJL. 41H 1 89

9 . 1

1 c.^ 9A 4 212 42 53

0 (T57 c. . Uo/ 1 222 44 43 2.004 1 3 1 fin 22

1 .982 3 331 4^1 74

Qz> C J I d.fi 98

1 . ^ 1 o 3 232 47 49

1 . O / 1 5 400 48 61

1 .828 1 341 49 85

1 .793 5 31 2 ,420 50 90

\ . J / o 1 n ?4? Ri 51

1 . / 13 013,322 52 56

T 71 Q 1 261 53 24

1 .689 2 071 54 25

1 .674 1 351 54 81

1 . Do 1 2 332 55 25

1 .648 4 171 55 72

1 .6311 3 252 56 36

1 .6050 2 440 57 36

1 .5974 3 360 57 66

1 .5951 2 162 57 75

1 .5821 2 133 58 27

1 .5787 1 213 58 41

1 .5607 1 080 59 15
Potassium bromide iodide, KBr 33I

Sample

The sample was prepared by melting a 1:2 mixture

of KBr and KI . After grinding, it was annealed at 450 °C overnight.

Color

Colorless

Optical data

Isotropic, N=1.533

Structure

Cubic, Fm3m (225), Z = 4, NaCl type. There is a complete solid solution series from KBr to KI [Wrzesnewsky , 1912)

NBS lattice constant:

a = 6.9174(3)A

Density

(calculated) 3.02 g/cm^

Reference intensity

I/I corundum ^-^

References

Wrzesnewsky, J.B. (1912). Z. anorg. Chem. 74, 110,

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) / nkl 26 C)

3.997 25 111 22.22 3.456 100 200 25.76

2.446 40 220 36.71 2.086 10 311 43.35

1.997 10 222 45.37

1.7290 7 400 52.91

1.5868 2 331 58.08

1 . 5454 10 420 59.75

1.4118 5 422 66.13

1.3312 1 511 70.71

1.2227 1 440 78.10

1.1694 1 531 82.40

1 . 1528 2 600 83.85

1.0935 1 620 89.56

1.0549 <1 533 93 . 81

1.0428 <1 622 95.24

.9985 <1 444 100.96

.9687 <1 711 105.34

.9592 <1 640 106.85

.9245 <1 642 112.85

.9006 <1 731 117.58

.8388 <1 800 133.34

44
Potassium bromide iodide, KBr^^i

Sample

The sample was prepared by melting together KBr

and KI in a 2:1 molar ratio. After grinding the sample was heated at 400 °C overnight.

Color

Colorless

Structure

Cubic, Fm3m (225), Z = 4, NaCl type. There is a complete solid solution series between KBr and

KI [Wrzesnewsky , 1912].

NBS lattice constant:

a = 6.7624(3)i

Density

(calculated) 2.90 g/cm

Reference intensity

'/'corundum ^ 8.4.

Optical data

Isotropic, N=1.597

References

Wrzesnewsky, J.B. (1912). Z. anorg. Chem. 74, 110.

O Internal standard W, a = 3.16516 A

CuKoi A = 1,54056 A; temp. 25 X

d (A) / hkl 2'()

3.909 15 111 22.73

3. 380 100 200 26 . 35 2.390 30 220 37.60 2.040 5 311 44. 38 1.952 7 222 46.48

1.691 5 400 54.19 1.5514 2 331 59 . 54 1.5125 7 420 61.23

1. 3805. 3 422 67.83

1.3014 1 511 72.58

1.1959 1 440 80.20

1.1431 <1 531 84 . 73 1.1273 1 600 86.20

1.0693 1 620 92.17

1.0193 <1 622 98.17

.9760 <1 444 104.22

.9467 <1 711 108.90

.9377 <1 640 110.46

.9036 <1 642 116.97

.8805 <1 731 122.04

.8453 <1 800 131.36

.8200 <1 820 139.88

45
Potassium cobalt fluoride, K^CoF^

Sample

The sample was prepared by treating a 1:1 mixture of K2CO3 and C0CO3 with HF, drying, and

heating the product for 10 minutes at 400 °C,

followed by 10 minutes at 750 °C.

Color

Medium pink

Structure

Tetragonal, l4/mmm (139), Z=2, isostructural

with K2MgFi^. and similar tetrafluorides [Riidorff et al., 1959]. The structure of K2MgF4 was determined by Brehler and Winkler [1954]

NBS lattice constants:

a = 4.0750(4)A

c = 13.089(1)

Density

(calculated) 3.256 g/cm^

Reference intensity

I/I ^ 3.4

corundum

Majol impurities

.05% Ag, Ca, Cu, Fe, Ni , Zn and Si,

.5% Al

References

Brehler, B. and Winkler, H.G.F. (1954). Heidelberger Beitr. Mineral. Petrog. 4, 6. Riidorff, W., Kandler, J., Lincke , G.,and Babel, D. (1959). Angew. Chem. 71, 672.

0 Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25

d (A) / hkl

6.53 100 002 13.54

3.890 8 101 22.84

3 .272 1 004 27.23

2.976 40 103 30.00

2.879 30 110 31.04

2.637 2 112 33.97

2.202 10 105 40.95

2 . 181 40 006 41. 36 2.163 10 114 41.72

2 .038 25 200 44 .42

1.946 3 202 46.64

1.806 1 211 50.49

1 .7394 7 116 52.57 1.6814 8 213 54.53

1 .6364 5 008 56.16

1.4956 3 215 62.00

1.4891 9 206 62.30

1 . 4403 4 220 64.66

1.4229 1 118 65.55

1.3697 1 109 68.44

1.3089 <1 O-O-IO 72.10

1.2970 1 303 72.87

1.2884 2 310 73.43

1.2756 2 208 74.29

1.2058 1 305 79.41

1.2022 2 226 79.69

1.1919 1 l-l-lO 80.52

1.1421 1 1-0-11 84.82

1.1365 1 219 85.34

1.1097 1 316 87.92

46
Potassium tungsten oxide, K2W0^

Sample

The sample was prepared by adding KOH solution

to an aqueous solution of H2W0it

Color

Colorless

Structure

Monoclinic, C2/m (12), Z = 4. The structure was determined by Koster et al . (1969).

NBS lattice constants:

a = 12.383(1)A

b = 6.1194(8)

c = 7.5526(9)

6 = 115.95 (1)

Density

(calculated) 4.208 g/cm^

Polymorphism

K2W0it undergoes a transition at 370 °C [Schmitz- Dumont and Weeg, 1951]

Additional patterns

1. PDF card 19-1004 [Gelsing et al . , 1965]

2. PDF card 21-703 [Hatterer et al., 1968]

3. Kools et al. [1970]

References

Gelsing, R. J. H., Stein, H. N. , and Stevels, J.M.

(1965). Rec. Trav. Chim. 84, 1452. Hatterer, A., Kessler, H. , and Ringenbach, C. (1968) . Compt. Rend. Paris 266C, 328. Kools, F. X. N. M., Koster, A. S., and Rieck, G.D. (1970). Acta Cryst. B26, 1974. Koster, A.S., Kools, F. X. N. M. , and Rieck, G.D.

(1969) . Acta Cryst. B25 , 1704. Schmitz-Dumont, 0. and Weeg, A. (1951) . Z. Anorg.

Chem. 265, 139.

\

!

c Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 "C

a (A) T

1 UKhblI (')

6.80 8 001 13 00 5.70 50 201 15 52

5 . 566 30 200 15 91 5.355 30 110 16 51 4.719 90 111 18 79

3.834 45 111 23 18 3.708 25 202 23 98

3 . 601 25 201 24 70 3.397 85 002 26 21 3.173 100 310 28 10

3.092 19 401 28 85 3.059 60 020 29 17

2 . 928 60 312 30 51 2.848 4 402 31 38 2.784 14 400 32 12

2.696 9 221 33 20 2.683 7 220 33 .37

2 .630 6 112 34 .06 2.359 6 222 38 .11 2.332 13 221 38 .57

2.324 9 403 38 .71 2.293 17 313 39 .26

2 . 273 45 022 39 .62 2.253 12 401 39 .98 2.240 11 512 40 .22

2.176 5 421 41 .46 2.092 3 510 43 . 22

2 . 048 11 602 44 .18 2.030 4 601 44 .59 2.006 2 130 45 .17

1.978 25 312 45 .83 1.967 10 131 46 .10

1 . 944 5 113,223 46 .69 1.899 6 603 47 .85 1.885 5 131 48 .25

1.868 A .71 1.855 11 600,404 49 .07

1 . 849 12 423 49 .23 1.835 2 203 49 .63 1.814 8 421 50 . 26

1.804 16 314 50 .56 1.788 14 330 51 .04 1.740 9 332 52 .55 1.706 11 514 53 .69 1.702 13

1 622 53 .82
Potassium tungsten oxide, K2WO, - continued

H /A 1 i UK I

1.6984 10 712,004 53.94

1.6671 3 604 55.04

1.6607 6 711 55.27 1.6351 3 713 56.21

1.6133 3 623 57 . 04

1.5946 6 224 57.77 1.5866 9 620,424 58.09

1.5742 6 223,333 58.59

1.5559 4 532 59.35

1 . 5514 4 422 59 . 54

1.5474 3 802 59.71 1.5293 7 040,114 60.49

1.5043 2 530 61.60

1.4846 5 024 62.51

1 . 4549 8 624 63 . 45

1.4620 11 315 63.59

1.4601 8 332 63.68

1.3854 6 334,531 67.56

1.3803 5 822,711 67.84

1.3715 2 441 68.34

1.3384 5 912,715 70.27

1.3337 4 913 70.56

1.3075 4 314,243 72.19

1. 3.000 3 625 72.67

48
Sodium bromide chloride, NaBr „CI

Sample

The sample was prepared by melting a 1:2 mixture

of NaBr and NaCl . After grinding it was annealed

for 18 hours at 600 °C in a sealed glass tube.

Color

Colorless

Optical data

Isotropic, N=l .577

Structure

Cubic, Fm3m (225), Z=4. There is a complete solid solution between NaBr and NaCl [Gromakov and Gromakova, 1955].

NBS lattice constant:

a = 5.7614(2)A

Density

(calculated) 2.54 g/cm

Reference intensity

'''' corundum 4.2

Reference

Gromakov, S.P. and Gromakova, L.M. (1955). Zh.Fiz.

Khim. 29, 746.

c Internal standard W, a = 3.16516 A

CuKoi A 1.54056 A; temp. 25 °C

d (A) / hkl 2 (-)

3.329 30 26 . 76 2.882 100 200 31 .00 2.037 45 220 44.43

1 .7373 6 311 52.64

1 .6632 11 222 55.18

1 .4401 5 400 64.67

1 .3216 2 331 71 .30

1 .2883 9 420 73.44

1 .1761 5 422 81 .83

1 .1089 1 511 88.00

1 .0185 440 98.28

0 .9739 <1 531 104.54

.9603 600 106.67

.9108 620 115.49

.8686 622 124.95

.8317 <1 444 135.68

.8067 <1 711 145.43

.7990 <1 640 149.18

49
Sodium bromide chloride, NaBr ..CI

Sample

The sample was prepared by melting a 2:1 mixture

of NaBr and NaCl . After grinding it was annealed

for 18 hours at 600 °C in a sealed glass tube.

Color

Colorless

Optical data

Isotropic, N = 1.610

Structure

Cubic, Fm3m (225), Z=4. There is a complete solid solution series between NaBr and NaCl [Gromakov and Gromakova, 1955]

NBS lattice constant:

a = 5.8676 (2)A

Density

(calculated) 2.37 g/cm^

Reference intensity

I/I . . 5.5

comnduni

0 Internal standard W, a = 3.16516 A

CuKa, A 1.54056 A; temp. 25 °C

d (A) / hkl 2f(-)

3.387 60 111 26.29

2.933 100 200 30.45

2 . 0742 60 220 43.60

1.7692 12 311 51.62

1.6944 18 222 54.08

1.4669 6 400 63.35

1.3463 4 331 69.80

1.3121 15 420 71.90

1.1977 9 422 80.05

1.1292 3 511 86.02

1.0375 2 440 95.88

.9918 2 531 101.91

.9780 4 600 103.93

.9277 3 620 112.26

.8949 <1 533 118.80

.8846 2 622 121.09

.8216 <1 711 139.28

.8136 1 640 142.42

References

Gromakov, S. P. and Gromakova, L. M. (1955). Zh. Fiz. Khim. 29, 746.

50
Sodium carbonate sulfate, Na.CO.SO,

4 3 4

Sample

The sample was prepared by melting together

equal molar amounts of Na2C03 and Na2S04

Major impurities

.05% Ag, Al , Ca, K and Si

Color

Colorless

Optical data

Uniaxial (-) , N ^ 1.45

Structure

Hexagonal, P3ml (164), Z=l, isostructural with

Na2S04, form I, and with a-Na2C03 . A continuous

isomorphous series exists in all proportions

from zero to 75 mol. percent Na2C03 [Schroeder

et al., 1936]. The structure of this type of

compound was determined by Gossner [1928]

NBS lattice constants:

a = 5.2284(5)A

c = 6.8808(8)

Density

(cakulated) 2.528 g/cm^

Reference intensity

corundum

Internal standard W, a = 3.16516 A

CuKCi A = 1.54056 A; temp. 25 "C

fi /A 1 JI 2 ( )

4 .528 1 100 19 .59

3 . 783 60 101 23 .50 3.440 45 002 25 .88 2.741 100 102 32 .64 2.614 70 110 34 . 28

2.263 2 200 39 .80 2.150 14 201 41 .98 1.891 35 202 48 .07 1.720 8 004 53 .20

1 . 710 4 210 D 3

c -3 . -)3

1.611 1 203 57 .14 1.5322 9 212 60 .36 1.5094 5 300 61 .37 1.4366 8 114 64 .85

1. 3825 1 302 . / z

1.3722 1 213 68 .30

1 . 3166 1 105 71 .61 1.3073 6 220 72 .20 1.2218 5 222 78 .17 1.1796 3 312 81 .54

1.1467 1 006 84 .40 1.1347 3 304 85 .51 1.1119 1 106 87 .70 1.1016 1 313, 88 .73 1.0753 2 402 91 .51

1.0407 2 224 95 .49

Polymorphism

The 1:1 composition may occur in several other

crystal forms [Khlapova and Kovaleva, 1963].

References

Gossner, B. (1928). Neues Jahrb. Mineral. Geol.,

Beilaae Bd. 57A, 89. Khlapova, A. N. and Kovaleva, E. S. (1963). J. Struct. Chem. USSR (Eng. Transl.) 4, 517. Schroeder, W.C. , Berk, A.A. , Partridge, E.P., and

Gabriel, A. (1936) . J. Am. Chem. Soc. 58, 846.

51
Sodium carbonate sulfate (burkeite), NagC03(SO^)2

Sample

The sample was precipitated by mixing boiling

aqueous solutions of Na2C03 and Na2S04 in a molar ratio of 1:2. Chemical analysis of the precipitate indicated a ratio of 1:2.0.

Color

Colorless

Structure

Orthorhombic, Z=4/3. Ramsdell [1942] reported a cell with the a and b parameters tripled. No evidence was seen here for an enlarged cell. This phase occurs over a range of solid solution [Caspari, 1924] [Schroeder et al . , 1936].

Khlapova and Burovaya [1957] reported that this

phase ("rhombic" burkeite) contained essential

H2O. However the weight loss found at NBS between 350 and 700 °C was only 0.32% after the material had been transformed to the hexagonal

form of the a-Na2S0i,. type.

NBS lattice constants:

a = 7.055 (2)

b = 9.215(2)

c = 5.167(1)

Density

(calculated) 2.571 g/cm^

Reference intensity

'^'corundum" '^"^

Polymorphism

In studies of the system Na2C03-Na2SOi+ Khlapova

and Burovaya [1957] and Khlapova and Kovaleva

[1963] found three hexagonal polymorphs of the

1:2 composition, not including this one which

they considered a hydrate. Transitions were re- ported to occur at 400 and 575 °C.

Additional patterns

1. PDF card 2-840 [Michigan Alkali Co. Wyandotte

Michigan]

2. Ramsdell [1939].

References

Caspari, W. A. (1924). J. Chem. Soc. 125, 2381. Khlapova, A.N. and Burovaya, E.E. (1957). Russ. J. Inorg. Chem. (English Transl.) 2, No. 8, 249. Khlapova, A. N. and Kovaleva, E. S. (1963). J. Struct. Chem. USSR (Eng. Transl.) 4, 517. Ramsdell, L.S. (1939). Am. Mineralogist 24, 109. Ramsdell, L.S. (1942). Am. Mineralogist 27, 230.

Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

a (A) T UK I 0 Pi / o\

9.215 8 010 9.59

4.607 5 020 19.25

4.507 17 Oil 19.68

4.172 4 101 21.28

3.854 40 120 23.06

3.795 75 111 23.42

3.526 80 200 25.24

3.439 19 021 25.89

3.307 3 210 26.99

3.072 17 030 29.04

2.801 100 220 31 . 93 2.777 55 211 32.21

2.640 75 031 33.93 2.583 75 002 34.70

2.488 5 012 36.07

2.345 6 112 38 .35 2.305 11 040 39.05

2. 279 4 310 39.51

2.191 3 140 41.17

2.147 14 122 42.04

2.142 11 301 42.15

2.105 6 041 42.94

1.978 12 032 45.84

1.929 30 240 47.07

1.904 25 132 47.74

1.898 30 222 47 .88 1.784 2 150 51.17

1.764 17 400 51.79

1.735 8 051 52.71 1.722 3 003 53.15

1.673 2 103 54.83 1.645 3 113,340+ 55.85

1.635 4 250 56 . 20 1.627 4 322 56.53 1.614 4 023 57.00

1.557 5 251 59.30

1.548 6 203 59.67

1.545 5 242 59.82

1.536 6 060 60.20

1.526 5 213 60.64

1.503 6 033 61.67

52
Sodium carbonate sulfate, NagC0j(S0^)2

Sample

The sample was prepared by melting a 1:2 molar

mixture of Na2C03 and Na2S04 . The sample was somewhat hygroscopic.

Color

Colorless

Structure

— 2 Hexagonal, P3ml (164), Z=3, isostructural with

Na2SOi4., form I, and with a-Na2C03. A continuous

series of isomorphous phases occurs in all proportions from zero to 75 mol. percent of

Na2C03 [Schroeder et al. , 1936] . The structure

of this type of compound was determined by

Gossner [1928]

.

NBS lattice constants:

a = 5.2624(4)i

c = 7.0236 (7)

Density

(calculated) 2.563 g/cm^

Reference Intensity

I/I corundum 1.1

Polymorphism

This composition may occur in several other

crystal forms [Khlapova and Kovaleva, 1963]

.

References

Gossner, B. (1928). Neues Jahrb. Mineral. Geol.,

Beilage Bd. 57A, 89. Khlapova, A. N. and Kovaleva, E. S. (1963). J. Struct. Chem. USSR (Eng. Transl.) 4, 517. Schroeder, W.C., Berk, A.A. , Partridge, E.P., and

Gabriel, A. (1936). J. Am. Chen. Soc . 58, 846.

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 X

d (A) /

9

( )

A R Q 10 100 19

85 101 23 . Z4i 3.515 50 UUz 25 . J Z 2.783 102 32 . 14

z , b Jl 0 u XXU Tin 34 .05

4 200 39 . 51

£. . Id / 11 201 41 . 65 2.106 X XX z 42 . yu 1.912 A n 202 47 .51

1

"7 1=; R xu 52 .06

3 210 53 . 12

X . D JOZ 2 203 56 . ZO 1.5471 XX 212 59 . / z 1.5190 / 300 60 . 94

1 /I Q /I 0 X 301 62 .50

1 . 4603 10 114 63 . 67

1 T Q /I Q X.J y^y 2 302 67 • U'l 1.3876 z 213 67 . 44 1.3424 X XUD 70 03

1 . 3154 c z

0 z0 nu 71 69

X . zboy 1 310 75 10

X . Zfi J

y

1 311 76 0 z 1.2318 2 zzz 9 9 9 / / 41 1.1892 3 312 80 1

A

i. . X / UD 1 006 82 30

1.1488 4 304 84 ZX 1.1337 2 106 85 60 1.1121 2 313 87 68 1.0887 <i 215 90 07 1.0837 2 402 90 60

1.0529 2 224 94 04 1.0409 <i 206 95 47

53
Sodium carbonate sulfate, NaJCOJ^SO,

0 0^4

Sample

The sample was prepared by melting Na2C0 3 and

and Na2S0it together in a 2:1 molar ratio.

Major impurities

^ .05% Ca

Color

Colorless

Structure

Hexagonal, P3ml (164), Z=§, isostructural with

Na2S04, form I, and with a-Na2C03 . A continuous

isomorphous series exists in all proportions

from zero to 75 mol. percent Na2C03 [Schroeder et al., 1936]. The structure of this type of

compoxind was determined by Gossner [1928] .

NBS lattice constants:

a = 5.2034(5)A

c = 6.683(1)

Density , (calculated) 2.501 g/cm'

Reference intensity

I/I corundum 0.7

0 Internal standard Ag, a = 4.08641 A

I A 1.54056 A; temp. 25 °C

d (A) I hkl 2:'(-)

4.505 4 100 19.69 3.739 45 101 23.78 3.341 55 002 26.66

2.684 100 102 33.35 2.603 75 110 34.43

2.253 2 200 39 . 99 2.135 25 201 42.29

1.868 35 202 48.72

1.7034 5 210 53.77

1.6707 6 004 54.91

1.6508 2 211 55 .63 1.5836 2 203 58.21

1.5181 6 212 60.98

1.5019 6 300 51.71

1.4655 1 301 63.42

1.4062 4 114 66.43

1.3527 1 213 69.42

1. 3008 5 220 72.52

1.2814 <1 105 73.90 1.2453 1 303 76.42

1.2125 3 222 78.88

1.1706 3 312 82.30

Polymorphism

This composition may occur in several other

crystal forms [Khlapova and Kovaleva, 1953]

References

Gossner, B. (1928). Neues Jahrb. Mineral. Geol .

,

Beilage Bd. 57A, 89. Khlapova, A. N. and Kovaleva, E. S. (1963) . J. Struct. Chem. USSR (Eng. Transl . ) 4, 517. Schroeder, W.C. , Berk, A.A. , Partridge, E.P., and

Gabriel, A. (1936) . J. Am. Chem. Soc. 58, 846.

54
Sodium chromium oxide sulfate, Na,(CrO,)(SO.

Sample

The sample was prepared by melting an equimolar

mixture of Na2S0ij and Na2Cr04. This material was

then annealed for 18 hours at 500 °C, followed

by 350 °C for 2 hours in a stream of oxygen.

Color

Brilliant greenish yellow

Structure

Orthorhombic , Amam (63), Z=2, isostructural with

Na2CrOij and Na2S0ij (III) [Fischmeister , 1954] . The structure of Na2CrOi,. was determined by Miller

[1936] , and the space group was corrected by

Niggli [1954]. Na2Cr04 and Na2S0it(III) form a complete isomorphous series [Fischmeister , 1954 ]

NBS lattice constants:

a = 7.055(2)A

b = 9.115(2)

c = 5.744(2)

Density

(caJculated) 2.733 g/cm^

Reference intensity

'/'corundum' 0-8

Major impurities

'^> .05% Ag and Al

References

Fischmeister, H. (1954). Acta Cryst. 7, 776. Miller, J.J. (1936). Z. Krist. 94, 131. Niggli, A. (1954) . Acta Cryst, 7, 776.

Internal standard Ag, a - 4.08641 A

CuKa , A = 1,54056 A; temp. 25 °C

d (A) I hkl 2 ( )

4 . 857 15 oil 18.25

4 . 555 3 020 19.47

4.003 50 111 22.19

3.831 45 120 23.20

3.527 55 200 25.23

2.869 75 002 31.15

2 . 855 100 211 31.30

2.687 60 031 33.32 2.511 2 131 35.73

2 . 430 20 022 36.96

2 . 280 3 040 39.49

2 . 168 2 140 41.62

2.135 6 231 42.29

2.116 3 311 42.70

2 .089 7 320 43.28

2 .000 16 222 45.30

1 .915 9 240 47.44

1.811 2 113 50.34

1.770 10 331 51.60

1 . 764 20 400 51.79

1.686 1 151 54.31

1.656 4 213 55.45

1.619 8 033 56.81

1.5926 10 242 57.85

1.5585 2 251 59.24

1.5032 2 402 61.65 1.4742 10 431 63.00

55
Sodium magnesium carbonate (eitelite), Na2Mg(C03)2

Sample

The sample was made by reacting a saturated solution of sodium hydrogen carbonate with a sus- pension of basic magnesium carbonate.

Color

Colorless

Optical data

Uniaxial (-), N =1.450, N =1.605 [Pabst, 1973]

' e o

Structure

Hexagonal, R3 (148) , Z = 3 [Pabst, 1973] ._ Eitel

and Skaliks [1929] previously reported P3 (147) as the space group

NBS lattice constants:

a = 4.9423(2)A

c = 16.396(1)

Density

(caJculated) 2.792 g/cm

Reference intensity

I/I . 1.8

Additional patterns

1. PDF card 4-737 [Wyandotte Chem. Co., Wyandotte, Michigan]

References

Eitel, W. and Skaliks, W. (1929) . Z. anorg. u. allgem. Chem. 183, 263. Pabst, A. (1973). Am. Mineralogist 58, 211.

56

O Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 "C

" {A) TI lib! 0 r-'-l / 0 1 ^

( V

5 .48 <1 003 16. 17 3.794 16 012 23.43

2.731 25 006 32.77

2.602 100 015 34.44

2.469 25 110 35.36

2.251 20 113 40.03

2.121 2 021 42.58

2.0710 18 202 43.67

1.8975 20 024 47.90

1.8486 2 018 49.25

1 . 8333 9 115 49.69

1.7925 9 205 50.90

1.6099 8 211 57.17

1.5873 2 122 58.06

1.5311 11 1-0. 10 60.41

1 . 5048 1 214 61. 58 1.4803 1 208 52.71

1.4663 4 119 63.38

1.4505 6 125 64.15

1.4264 5 300 65.37

1.3802 <1 303 67 .85 1.3665 1 0.0-12 68.62

1.3310 1 217 70.72

1.3016 <1 0.2-10 72.57

1.2695 1 128 74.71

1 .2355 4 220 77 . 14 1.2232 <1 2-0.11 78.06

1.1957 <1 1.1.12 80. 21 1.1841 1 131 81.16

1.1749 <1 312 81.93

1.1516 3 2-1-10 83 . 96 1.1297 <1 0.1.14 85.98

1.1233 <1 309 85.59

1.1163 4 315 87.27

1.0962 <1 1.2.11 89.29

1 . 0930 1 0 - 0 . 15 89 .62 1.0865 <1 0-2-13 90.30

1.0588 <1 137 93.35

1.0353 <1 404 96.15

1.0271 <1 2-0.14,318 97.18

1.0227 <1 229 97.74

1.0172 1 045 98.44

0.9996 <1 1.1.15 100.82

.9947 <1 2-1.13 101.50

.9750 <1 232 104.38

.9615 1 1-3-10 106.47

.9550 <1 324 107.53

.9488 <1 1-2-14,048 108.55

.9406 1 235 109.95

.9340 1 410 111.12
Sodium sulfate, Na^SO

Sample

The sample was prepared by heating Na2S04 at 700 °C for one hour. The sample changes to Na2S04, form V, if exposed to moist air.

Color

Colorless

Structure

Orthorhombic, Amam (63) , Z=4, isostructural

with Na2Cr04 [Frevel, 1940] . The structure of

Na2CrOij was determined by Miller [1936] . The space group was corrected by Niggli [1954]

.

NBS lattice constants: ^ a = 6.9666 (9)

A

b = 8.9511(9)

c = 5.6109(6)

Density , (calculated) 2.696 g/cm"*

Reference intensity

'^'comndufli" ^-^

Polymorphism

The polymorphism of Na2S04 is complex and not completely resolved. The form reported here

is stable at room temperature and has been re- ferred to as Na2S04, form III; Na2S0^, form I, is hexagonal and is stable above 250°C. [Kracek

and Ksanda, 1930]. Khlapova [1956] reported a form (6), stable between 600°C. and the melting

point (900°C.). Khlapova and Burovaya [1957]

discussed the phase of Na2S04 known as form V

and as the mineral thenardite. They considered it to be a hydrate.

Additional patterns

1. PDF card 8-31 [Fischmeister , 1954]

2. Das Gupta [1954]

References

Das Gupta, D. R; (1954). Acta Cryst. 7, 275. Fischmeister, H. (1954). Acta Cryst. 7, 776. Frevel, L.K. (1940). J. Chem. Phys. 8, 290. Khlapova, A.N. (1956) . Russ. J. Inorg . Chem. (English Transl.) 1, No. 11, 132. Khlapova, A.N. and Burovaya, E.E. (1957). Russ.

J. Inorg. Chem. (English Transl.) 2, No. 8, 249. Kracek, F. C. and Ksanda, C. J. (1930). J. Phys. Chem. 34, 1741. Miller, J.J. (1936). Z. Krist. 94, 131. Niggli, A. (1954). Acta Cryst. 7, 776.

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) r

i hkl 1

4.759 9 oil 18. 63 4.476 4 020 19.82 3.929 35 111 22.61

3 . 758 30 120 23.59 3.485 25 200 25. 54

2.809 100 211,002 31.83 2.636 45 031 33.98

2.465 2 131 35.42

2.377 20 022 37.82 2.238 4 040 40. 26

2.184 2 202 41.31

2.131 6 140 42.39

2.101 6 231 43.01

2 . 085 311 43.33

2.052 5 320 43.87

1. 953 18 222 46.20

1.883 9 240 48.29

1.831 1 013 49.76

1.771 1 113 51.55 1.7496 13 042 52 .24

1.7419 18 331,400 52.49

1.6954 2 142 54.01 1.6229 3 420 56.67

1 . 6206 4 213 56.76

1.6115 3 340 57.11

1. 5845 9 033 58.17

1. 5633 10 242 59.04 1.5320 3 251 60.37

1 . 4919 1 060 62.17 1.4799 2 402 62.73

1.4528 9 431 64.04 1.4425 2 233 54.55 1.4028 4 004 66.61

1 . 3748 3 351,440 68.15

1.3370 1 511 70. 35

1.3302 2 520 70.77

1 . 3168 3 062 71.60

1.3144 2 124 71.75

1.2941 3 162 73.06

1.2714 2 153 74. 58

1.2494 1 224 76.12 1.2317 2 252,531 77.42
strontium chloride hydrate, SrCl2'2H2 0

Sample

The sample was prepared by heating SrCl2-6H20 at 60 - 70 °C for several hours under vacuum.

Color

Colorless

Structure

Monoclinic, Cc (9) or C2/c (15), Z=4. ture was determined by Jensen [1942].

NBS lattice constant:

a = 11.688(1)A

b = 6.4048(5)

c = 6.6957(6)

B = 105.54(1)°

Density

(cafculated) 2.676 g/cm^

Reference intensity

The strucl/l corundum 1 .0

Additional patterns

1. PDF card 3-500 [Jensen, 1942].

References

Jensen, A. T. (1942). Kgl . Danske Videnskab. Selskab

Mat. Fys. Medd. 20, Nr. 5.

Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 "C

r1 nRi

5.63 60 200 15.74

4.523 75 Til 19.61 3.964 35 1 1

22.41 3.238 35 310 27 . 52 3.229 30 002 27.60

3.206 100 5n ,020 27.80

2.966 4 T12 30.10

2.871 20 021 31 .13 2.816 2 400 31 .75 2.784 45 220 32.12

2.690 30 221 33.28

2.659 75 311 33.68

2.645 40 112 33.86

2.608 20 312 34 . 36 2.523 35 202 35.55

2.475 30 402 36.27

2.442 14 221 36.78

2 .272 30 022 39 .53 2.261 35 222 39.84

2.189 13 511 41 .20

2.140 1 421 42.19

2.125 2 510 42.51 2.114 35 420 42.74

2.101 40 T13 43.01 2.025 30 51 2 ,131 44. 71

2.020 30 313 44.83

1 .982 9 222 45.74

1 .966 30 1 31 46. 1

1 .959 5 422 46. 31

1 . 922 5 1 147.25

1 .900 2 421 47.84

1 .8816 20 511 48.33

1 .8765 18 600 48.47

1 .8522 1

602 49.15

1 .7481 2 513 52 .29

1 .7236 2 331 53.09

1.7096 1 332 53.56

1 .6866 2 423 54.35

1 . 6540 7 621 55.15

1 . 6253 8 422 56.58

1 .6190 7 620 56.82

1 .6151 6 711 56.97

1 .6066 6 T14 57.30

1 .6020 6 223,040 57.48

1 .5979 10 314,512 57.64

1.5740 6 712,531 58.60

1 .5599 3 710 59.18

1 .5401 8 133,240 60.02

1 .5240 7 332,241 60.72

1 .5072 4 333 61 .47 58
strontium chloride hydrate, SrCl2'2H20 - continued

d (A) / hkl 2' (

' )

1

tOOO u Ol. , D /

1 .4765 4 514 U t, • o ^

1 4651 Qo 1 0 0 D 0 . H-H

1 .4609 5 602 fi'^ fid 1.4554 4 713 63.91

1 .4507 5 204 fi4 1

1 .4401 5 024 fi4 fi7

11 . 4^4? t t. u fi4 07

1 4'^nQ 1 n 24? fi^ 1

DO . 1 H

1 .4270 5 604 65.34

1 407"^ fifi '^7 DO . J/

1 .3916 7 440 fi7 ??

1 . 3836 g J O u / . u u

1 .3502 8 513 69 . 57

1 . 3443 4 442 69.92

1 . 3289 8 622 70.85

1 . 3252 5 441 71/ 1 . nfi uo

1 . 3208 9 71 ^'i

/ 0 1 71 7? 1.3127 3 822 71.86

1 • JUOH Au 714 fi?4

1

1 . 9QZLH C^HO •3Z

Tic; 77/ ni O . U 1

1 . 2886 \

•J 8?n 7^^ 4?

4 1 5n 74 'if) 1.2691 5 511 74.74

1 . 2558 4 151 75 . 67

1 ?5?? 5 5l 5 7^ 9?

1 .2488 5 134,823 76.17

1 .2416 3 151 76.69

1 .2280 2 910 77.70

1 .2244 2 733 77.97

1 .2208 6 442 78.24

1 .2112 8 731 ,642 78.98

59
strontium chloride hydroxide phosphate, Sr^Ci g5(0H) 35(P04)3

Sample

The sample was prepared by adding a NasPOi, solution to a saturated solution of SrCl2. After

boiling, the precipitate was filtered, washed,

dried, and heated to 1100 °C for one half hour. Analysis showed 3.07 percent chlorine.

Color

Colorless

Structure

Hexagonal, P63/m (176), Z=2, isostructural with

calcium hydroxyapati te , Ca50H(P0i+)3; its struc- ture was determined by Posner et al . [1958].

There is a complete solid solution between

Sr50H(P04)3 and SrsCl ( POit ) 3 . However, the struc- ture of Ca5Cl(P0i+)3 was determined by Mackie et

al . [1972] and f'ound to be monoclinic, pseudohexagonal. The data here gave no indication of a departure from hexagonal

NBS lattice constants:

a = 9.847(1)A

c = 7.219(1)

Density

(calculated) 4.119 g/cm^

Reference intensity

'^'comnduir 3.0

Additional patterns

1. PDF 16-666 [General Electric Co. Ltd., Wembly

England - for SrjCl (P0it)3].

References

Mackie, P.E., Elliott, J.C., and Young, R. A. (1972) Acta Cryst. B28, 1840. Posner, A.S., Perloff, A., and Diorio, A.F. (1958) Acta Cryst. 11 , 308.

0 Internal standard W, a = 3.16516 A

CuKCi A ^ 1.54056 A; temp. 25 °C

d (A) / hkl

8.51 2 100 10 39 5.50 2 101 16 10 4.93 3 110 17 98 4.263 13 200 20 82 4.070 9 111 21 82

3.609 13 002 24 65 3.325 11 102 26 79 3.225 20 210 27 64 2.942 95 211 30 36 2.910 100 112 30 70

2.842 55 300 31 45 2.755 3 202 32 47 60

d (A) / 2-(^)

2.645 1 301 33.86

2.464 1 220 36.44

2 .404 2 212 37. 37

L . ODD '310 0 1 u

"30 n9

9 9/17 9 31 1 0 1 1 /in 1 n 4U . 1 u

9 9 '39 cD

"309 /in "37 4U . 0/

9 1 (;9 Q 1 1

'3 /II 71^ 4 1 . / b 2.132 2 400 42.35

2.096 2 203 43.12

2.033 35 222 44.52

1 .978 11 312 45.83

1 .956 4 329 46.39

1 .928 25 213 47.10

1 . 000 1 0

•391 od 1 /IR Ho 1

. 1 D

1 OCT

1 . 8d 1 1 b

/tin 4 1 U/I Q on 4o . yu

1 . 000 1 /I1 4 An9 4U^ ^n'3 , oUo /IQ A'3 4y . Do

Qy

nn/1 UU4 i;n i^/i ou . 04

1.721 <1 223, 322 53.18

1 . byb 1 1 1 4

c;/i n7 b4 .U/

1 . 00/ c

'31 "3 0 1 i

C/I "39 b4 . ic

1 . obiL 1 9n/i 99

1 end 1 . bob 4/1 1 9 4 1 i. ct; /I

Q

bb .4y

1 .640 1 330 56.02

1 CI 9n 1 . 0 1 ^lU 0J

/i9n 1^7 nQ 0 /

1 .dUU4 9 3 "31 1^7 0 / . D4

1 .0/40 0

91/1 c. 1 4 00 . 00

1 . 541

3 cn9 by . yb

1 .5318 1 510 60.38

1 .5236 \ 0 3U4 c-.(\ 7/1 OU . /4

i . 0 1 00 1 U

"39 "3 fin Qfi DU . y D

1 .49/0 7

/ mib 1 1 K1 Ql D 1 . y 1

1 . 4943 /

'3 "39 fi9 nfi

1 .4725 1 413,422 63.08

1 /I 9/1 c

1 .4346 < 1 0 1 4 04 . y 0

1

1 . 4

/1 1

1 mU 1 1 1^1 9 0 1 C DO . ^

1 077C 1 . 3/ /o 0

c

/in/1 4U4 fiR Do nn . uu

1 0 c c 0

1 C9n fiR fifi Do . DD

1 .3563 1 333 69.21

1 . 34 1

0L C91 0^ 1 7n n7 / u . u /

1 0 0 on

1 . 3389 3

/I 9 "3 4do 7n 9/1 / u . ^4

1 . 3261 2

09/1 324 71 n9 / 1 . Uii

1 . 3224 03 cn9 71 91^

/ 1 . iib

1 .3178 4 215 71.54

1 .3067 2 432 72.24

1 .2954 9 414 72.97

1 .2774 7 522 74.17

1 .2310 3 440 77.47

1 .2142 1 334 78.75

1 .2115 1 433 78.96

1 !2021 3 424 79.70

1 .1875 1 523 80.88

1.1680 4 514 82.52

1 .1618 2 325 83.06

1.1543 2 532 83.72
strontium oxide hydrate, SrO^'SH^O

Sample

A solution of SrCla was treated with a slight

excess of three percent H2O2 and stirred. Dilute

NH40H solution was added and the precipitate was dried at room temperature. Since the crystals were very thin platelets, orientation may have

affected intensity measurements.

Color

Colorless

Structure

Tetragonal, P4/mcc (124), 1=1. The structure was determined by Vannerberg [1959].

NBS lattice constants:

a = 6.3432(5)K

c =11.197(1)

Density

(cateulated) 1-944 g/cm

Additional patterns

1. PDF card 12-521 [Vannerberg, 1959].

2. PDF card 2-1245 [Natta, 1932].

References

Natta, G. (1932). Gazz. Chim. Ital. 62, 444. Vannerberg, N-G. (1959). Arkiv Kemi 14, 17.

0 Internal standard W, a = 3.16516 A

CuKQi A = 1.54056 A; temp. 25

d (A) / hkl

6.36 2 100 13.92

5.59 100 002 15.85

4.49 2 110 19.74

4.197 7 102 21 .15 3.496 9 112 25.46

2.798 10 004 31 .96 2.759 4 202 32.42

2.750 4 211 32.53

2.560 9- 104 35.02

2.530 2 212 35.45

2.377 11 114 37.82

2.258 2 213 39.89

2.242 1 220 40.18

2.098 5 204 43.09

2.081 1 222 43.45

2.007 2 310 45.14

1 .992 5 214 45.50

d (A) / hkl

1 .979 < "I 302 45.81

1 .889 31

2

48. 1

4

1 .866 1 006 48.75

1 . 791 106 50.95

1 .758 1 320 215 51 .97

1 .723 1 116 53.10

1 .687 < \ 304 54 32

1 .678 < 1 322 54.64

1 .608 < 1 206

1 .559 216 59.20

1 .526 < ] 402 60. 64

1 .490 < ] 324 62.24

1 .444 < 1 332 64! 48

1 .434 < ] 226 64.94

1 .418 < 1 420 65.81

1 .399 008 306 66.79

1 .394 1 217 67. 1

1

1 .379 1 404 67.90

1 .374 422 68. 18

1 .367 108 316 68.62

1 .348 < 1 414 fiQ fi7

1 .336 < ] 118 70.41

1 .319 <1 334 7l!47

1 .280 < ] 208 326 73.98

1 .255 218 75.71

1 .187 1 228,416 80.93

1 .167 1 308 336 82.59

1 .155 < 1 434 83.63

1 .153 < 1 522 83.85

1 .148 1 318 84.30

1 .139 <1 219 85.09

1 .120 <1 O-O-IO 86.91

1 u 1 u 00 . D 1

1 .095 328 89 .41

1 .086 <

"1 11 • 11 • 11 nu . JO

1 .056 < ] 2-0'10 67

1 .0414 2-1.10 95.40

1.0352 1 418,516 96.16

1 .0014 < ] 2-2-10 100.56

.9960 428 526 1 01 . 31 .9891 < ] 604 102.30

.9774 < 1 3-1 -10 614 104.01 !9754 <1 542 104!31

.9580 2-1-11 C- \ II .9446 < 1 lOQ 27 .9398 < ] 438 536 110.10

.9231 <1 1 -0-12 113.12

.9133 < 1 1 -1 -12 115.00

.9053 <1 4-1 -10 116.60

.9012 < 1 528 117.44

.8952 <1 2-0-12 118.73

.8862 < 1 2-1-12 120.72
strontium phosphate , alpha Sr2P20^

Sample

The sample was prepared by adding dilute NHi^OH to a hot concentrated agueous solution of SrCl2

and NasPOif The precipitate was filtered, washed

with alcohol, and heated to 1200 °C for ten minutes .

Majoi impurities

^ .05% Al , Ba, Ca, Mg, Co, and V.

Color

Colorless

Structure

Orthorhombic, Z=4, isostructural with a-Ca2P207

[Wanmaker and ter Vrugt, 1967] , [Ranby et al. 1955]

NBS lattice constants:

a = 8.917(2)A

b = 13.169(2)

c = 5.400(1)

Density

(calculated) 3.657 g/cm^

Reference intensity

'^'corundum ^'^

Polymorphism

The alpha form is stable above 750 °C [Ranby et

al., 1955]. Below 750 °C the alpha form very slowly changes to the beta form. The beta form

is represented by PDF card 13-194 [Hoffman and

Mooney , 1960]

Add it iona I patterns

1. PDF card 12-362 [Ropp et al . , 1959]

62

0 Internal standard Ag, a - 4.08641 A

CuKa , A = 1.54056 A; temp. 25 °C

d (A) I hkl

7.40 J D Tin J.i. 95 6.60 13 020 13 41

5 . 30 3 120 15 70 5.01 3 Oil 17 70 4.462 11 200 19 OO

3.940 q ± J u Z Z 55 3.694 4 220 24 07

3 . 439 85 201 25 89 3.406 100 031 26 14 3.327 35 211 26 11

3.291 /I nU4Uyi n 9 1 07 3.182 15 131 28 02 3.128 25 230 28 51 3.087 2 140 28 90 3.048 7 221 29 9R

2.900 ^ u Tin Z>\J 81 2.700 45 002 33 15

2 .680 25 141 33 41 2.648 2 240,012 33 82 2.554 14 311 35 11

2.525 11 150 35 52 2.422 7 321 37 09

2 . 406 10 122 37 35 2.377 2 241 37 81 2.310 5 202 38

2.274 2 212 39 60 2.239 6 331 40 25 2.230 9 400 40 42 2.195 30 060 41 08 2.132 6 160 42 36

2.090 1 251 43 25

2 .044 65 232 44 27 1.987 7 430 45 61 1.982 8 161 45 73 1.976 9 312 45 88

1.966 421 13 1.913 2 322 47 49

1 . 891 6 242 48 08 1.866 17 431 48 76 1.850 30 261 49 21

1.776 3 U / -L D X 40 1.747 4 441 52 34 1.742 3 171 52 48 1.722 2 520 53 15 1.703 8 062,450 53 79

1.680 6 511 54 59 1.669 12 203 54 97 1.665 13 033 55 10 1.656 4 213 55 44 1.651 3 271 55 62
strontium phosphate, alpha ^^2^2^! ~ continued

0 d (A)

T/ riRl

1.6402 2 521 56.02 1.6370 3 133 56.14

1.6180 <1 223 56.86

1 . 6009 3 432 57.52

1.5903 7 370 57.94

1.5643 4 460 59.00

1.5554 3 143 59.37 1.5297 3 313 60.47

1.5249 2 371 60.68

1.5026 3 461 61.68

References

Hoffman, C.W.W.and Mooney, R.W. (1960) . J. Electrochem. Soc. 107, 8541. Ranby, P.W., Mash, D.H.,and Henderson, S.T.(1955).

Brit. J. Appl. Phys. 6, Supplement 4 S18. Ropp, R.C., Ala, M.A., Hoffman, C.W.W., Veleker,

T.J., and Mooney, R.W. (1959). Anal. Chem. 31, 1153. Wanmaker, W.L. and ter Vrugt, J.W. (1967) . Philips

Res. Rep. 22, 355.
strontium phosphate, alpha Sr^iPO^)^

Sample

The sample was prepared by heating a 3:2 molar

mixture of SrCOs and (NHit)2HP0it at 700°C, grinding, and reheating at 1200 °C for 15 minutes.

Color

Colorless

Structure

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

Ba3(POit)2. The structure was determined by Zachariasen [1948] .

NBS lattice constants:

a = 5.3871(2)A

c = 19.780(1)

Density

(calculated) 4.537 g/cm

Reference intensity

'^'coiundum ^'^

Polymorphism

a-Sr3(POit)2 undergoes a readily reversible, polymorphic inversion at 1305 °C to 6-Sr3(P04)2

[Sarver et al . , 1961]

Additional patterns

1. PDF card 14-271 [Sarver et al . , 1961].

2. Zachariasen [1948].

3. PDF card 2-744 is for Sr50H(POit)3 and not Sr3(PO^)2.

References

Sarver, J. F. , Hoffman, M. V., and Hummel, F. A. (1961). J. Electrochem. Soc. 108, 1103. Zachariasen, W. H. (1948). Acta Cryst. 1, 263.

0 Internal standard W, a 3.16516 A

CuKqi a = 1.54056 A; temp. 25 °C

d (A) /

6.60 1 003 13.40

4.554 7 101 19.52

A 9 9^ X UXz 21 . 01

J • O^O X u XU^ 26 . 24

J . UlD 100 015 29.59

2.694 85 110 33.23

2.494 <1 113 35.98

^X XU1 n 7/ 37.15

Z • OXO J Uz 1 38 . 82

9 9 7 1 X X 202 39 . 65

2,198 11 009 41.03

2.186 2 018 41.27

z9 . xxu Tin X 4 m/I 42.82

Z9 HQ"? Uo / / 116 43.32

9 nriQ J D

one: Z Uj 45 . 08

1.821 20 I-O-IO 50.05 1.799 2 027 50.59

X . / DOD Z z9 XX11 -)R z

9 , nouz

X , / JDU X

1 O 9 X ZZ D Z , DO

1 . 7031 q XX1 1 QJ? ^'i 7f!

1.6607 1 214 55.27

1.6107 20 125 57.14

A. , DD^ / xz 300 59.40

1 , 5087 6 0*2' 10 51.40

J. . -^you 1

O 1

"7 zl / 51 . 98

1.4360 <1 128 64.88

1.4243 <1 2-0-11 55.48

1 . 4066 1 305 , 1 • 1 • 12 66 .41 1.3521 3 0 • 1 • 14 69 . 46

1 . 3468 10 220 69 .77

1.3162 12 2- 1-10 71.64

1.2913 <1 131 73.24

1.2827 <1 312 73. 81

1 0 7 /I U • Z • X J

T /I "^c:. /4 . Jb

1 . 2697 2 309 1 A n r\ / 4 . / U

1.2517 1 134 75.96 1.2298 7 315 77.56

1 . 2087 1 2 • 0 • 14 79.18

1 . 1844 8 1 • 1 • 15 81 . 14

1 . 1643 <1 401 82 . 84

1 . 1583 <1 042 83.37

1.1484 3 229 84.25

1.1353 <1 404 85.45

1.1288 <1 0-1-17 86.05

1.1188 3 045 87.02

1.1026 2 1-2-14 88.63

1.0828 4 1-3-10 90.59

1.0461 <1 324 94.84

1.0333 5 235 95.40

1.0182 4 410 98. 32 64
strontium phosphate, alpha Sr3(PO^)2 - continued

d(A) / hkl 2'J(-)

1.0161 3 1 -O-IS 98.59

1.0057 4 3-0-15 99.98

1.0049 2 4-0-10 100.09

0.9822 <1 238 , 103.30

.9784 <1 0-4-11 103.86

.9728 <1 416 104.71

.9711 <1 1-2-17 104.97

.9675 1 0-1-20 105.53

.9542 1 3-1-14 107.66

.9508 1 0-2-19 108.22

.9422 3 2-2-15 109.68

.9414 3 3-2-10 109.82

.9237 1 419 113.00

.9170 <1 054 114.29

.9105 <1 2-0-20 115.55

.9081 1 505 116.04

.8994 1 0-4-14 117.83

.8978 1 330 118.18

.8964 2 2-1-19 118.47

.8891 <1 1-1-21 120.07

.8828 <1 1-0-22 121.50

.8782 <1 422 122.59

.8680 <1 244 125.11

.8661 <1 336,4-1-12 125.59

.8626 2 1-2-20 126.51

.8605 4 425 127.05

.8531 1 2-3-14 129.08

.8438 1 0-5-10 131.80

65
Sucrose, O^^H^^O^^

Sample

The sample used was an NBS Standard Reference

Material (Number 17) moisture less than 0.01%

ash less than 0.01%

reducing substances... less than 0.02%

Color

Colorless

Optical data

Biaxial(-), N^=1.540, Ng=1.558, N =1.564; 2V is medium ^

Structure

Monoclinic, P2]^ (4), Z=2 , structure determined

by Beevers et al. [1952] , and refined by Brown

and Levy [1963] .

NBS lattice constants:

a = 10.868(2)A

b = 8.710(1)

c = 7.761(1)

e = 102.97(1)

Density

(calculated) 1.588 £/cin Reference intensity

I/I . = 0.7

corundum

Additional patterns

1. PDF card 6-0142 [Palmer, Agriculture Res. Service, Albany, California]

References

Brown, G.M. and Levy, H.A. (1963). Science 141,

921. Beevers, C.A., McDonald, T.R.R. , Robertson, J.H.

,

and Stern, F. (1952). Acta Cryst. 5, 689.

O Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 °C

d(A) / hkl

10.59 14 100 8.34

7.58 65 001 11 .67 6.94 40 101 12.74

6.73 55 110 13.14

5.712 30 oil 15.50

5.424 11 111 16.33

5.298 14 200 16 . 72 4.884 12 201 18.15

4.706 100 111 18.84

4.523 80 210 19.61

4.354 25 020 20.38

4.259 30 211 20 . 84 4.028 30 120 22.05

3.943 11 201 22.53

3.776 18 002,021 23.54

3.690 8 121 24.10

3.591 100 211 24.77

3.531 45 300 25.20

3.457 3 012,202 25.67

3.437 5 121 25.90

3.364 11 220 26.47

3.272 5 310 27.23

3.254 10 221 27.39

3.222 7 212 27.66

3.112 9 112 28.66

2.956 2 301 30.21

2.923 6 221 30. 56 2.882 25 i22 31.00

2.856 6 022 31.29

2.799 20 130,311+ 31.95

2.777 4 312 32.21

2.742 10 320 32.63 2.711 4 222,031 33.01

2.677 10 131 33.44

2.661 4 212 33.65

2.648 2 400,122 33.82 2.586 5 l03 34.66

2.574 4 131,411 34.82 2.545 3 230 35.24

2 . 521 5 003 35.58

2 . 504 6 203 35.83

2 . 496 7 231 35.95

2.479 9 Il3 36.20

2.444 5 321 36.74 2.430 6 322 36.96

2.406 9 213 37.34

2.349 40 222,412 38.28

2.339 16 401,231+ 38.46

2.312 7 303 38.92 2.291 4 421 39.30

6
Sucrose, Cj2H220jj - continued

o d(A) / hkl

Z • ^DO Xf± TIT XX J J ^ • Oi/

£. » £.Z> J

1 1 X X

"^1 ^ X Z9

0 0 "5/1 X u ITT oX J

/in U T 2 , 189 X1 .3 Z9 A'i X1

, zu9n 2.171 5 223, 501 41.57

Z . X J J X 1 Ar\ 'iZ . J'i Z

o

. lUl 1 m z 203 43 . 02

O AQ

z . uy 1 z UflX /II O "3

z . u / -> / 1/11 XfiX , Am4iU J

/I T 2.060 6 123,510 43.92

Z • Ufl Z XU Z

O X1 JT "5 9 T , J Z J AA T

9 n 9 Q Z • UZo 1/11 fifl . Oft 9 m 4 240 232 44 97

2 . 000 1 512 45 30 1.971 1 402 46.00

1 . 956 4 430 46 . 39

X , y fiZ 3ZX

X1• Q9Q -? Z r/ D X J J , DUX A7 07

X . yz^i cD Z9 n/1 /ll 9 Ufi , ftX Z

/I 7 91 fi / . Z X 1.904 6 520,033 47.72

X . Or?-) A ZTOOo

1 A9 J , X4Z A7 Qt^ X . CSO / A HA 9Z APfiO . Xo1 G

X . oOD "3 J DXc;i X1 Aft 4 O . 9Z J X . o / U Z

yi 1 O /I ft 1.855 3 340 49.08

1 DOT X • oz o 3 14z 1 /I O "3 1 H-L

, oX _>U . UU

1 . 818 1 332 D U . X o X . ouy J J U . A1fl X X . / y D 4 9zz9 RO R1 1.773 <1 611 51.50

1.764 2 600,521 51.79

1 "7 "5 Z J^X R9D Z 1 9 . X Z

1 7 "5 T z

r\ o/i A r\A 52 79

X

1

. HQ/ Xo 1

1 c: n o /I o X_)U , Z'iz ^ ^ 97

1 Q Q /I UD X

T Ci7

1.693 5 441,502+ 54.13 1.672 2 621 54.87 1.658 2 124 55.37 1.638 3 214 56.12

1.635 2 620 56.21

67
Zinc ammine bromide, ZnCNH^j^Br^

Sample

The sample was made by dissolving Zn in hydrobromic acid and adding NHi^Br and NH4OH.

Color

Colorless

Optical data

Biaxial {-), N„ = 1.650, Ny = 1.712

Structure

Orthorhombic, Imam (74), Z=4 . The structure was determined by MacGillavry and Bijvoet [1935] .

NBS lattice constant;

a = 8.419(1)

b = 8.816(1)

c = 8.122(1)

Density , (calculated) 2.856 i/c^

Reference intensity

'/'corundun,- 2-0

References

MacGillavry, C. H. and Bijvoet, J. M. (1935) . Z. Krist. 94, 249.

0 Internal standard W, a = 3.16516 A

CuKai ^ = 1.54056 A; temp. 25 "C

a (A) / hkl

6 . 08 30 110 14.55 5.973 35 oil 14.82 4.410 55 020 20.12 4.209 13 200 21.09

4.052 95 002 21.86

3.521 25 121 25.27

3.441 19 211 25.82 3.377 19 112 26.37

3.044 50 220 29. 32 2.986 100 022 29.90

2 . 922 1202 30.57 2.773 3 130 32.26

2.764 4 031 32.36 2.436 20 222 35.87 2.309 11 231 38.97

2 . 292 132 39.28 2.272 5 321 39.53 2.225 7 123 40.50

2.205 7 213,040 40.89

2.105 7 400 42.93

2 . 052 2 141 43 . 87 2.030 15 004, 330 44.59

1.985 1 411 45.65

1.953 10 240 45.45

1.937 2 042 46.87

1 925 3 114 47 . 14 1.899 3 420 47.85

1.859 5 402 48.69

1.844 6 024 49.37

1.829 2 204 49.82

1 . 815 4 332 50 . 20 1.799 5 233 50.69

1.782 3 323 51.23 1.759 19 242 51.93 1.722 10 051 53.13

1 . 589 Q 224 54 . 26 1.674 1 431,143 54.78

1.596 2 251 57.72 1.5320 2 512 60. 37 1.4994 3 125 51.80

A 52 . 09 1.4774 5 053 62.85

1.4511 2 053,404 63.63

1.4356 1 334 64.90

1.4256 2 442,161 65.41

1.4075 5 244 55.36

1. 3870 2 424,260 67.47

1.3821 3 052 57.74

1.3534 2 006 69.38
Zinc fluoride hydrate, ZnF2*4H20

Sample

The sample was prepared by slow evaporation, at room temperature, of an aqueous solution of ZnF2.

Color

Colorless

Optical data

Biaxial (-), N^=1.460, N =1.458, N =1.448; 2V is medium. ^

Structure

Orthorhombic, P2iab (29), Z=4, isostructural

with NiF2-4H20 [Rao et al . , 1965].

NBS lattice constants: o a = 7.544(2)A

b = 12.641(2)

c = 5.292(1)

Density

(calculated) 2.309 g/cm

Reference intensity

I/I =9-5

corundum •

Polymorphism

Easwaran and Srinivasan [1965] found by comparison of powder patterns that ZnF2-4H20 was isostructural with FeF2'4H20. However, Penfold and Taylor [1960] reported FeF2'4H20 as rhombohedral. This suggests a second form of ZnF2-4H20 exists.

References

Easwaran, K.R.K. and Srinivasan, R. (1965). Proc. Nuclear Physics - Solid State Physics Symposium,

Calcutta, Part A, 171

Penfold, B.R. and Taylor, M.R. (1960). Acta Cryst.

13, 953. Rao,V.V.K., Naidu, S.V.N. , and Rao, P.V. (1965).

Indian J. Pure Applied Phys. 3, 68.

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) I hkl

5.29 6 001 16.73 4.87 100 Oil 18.19 4.844 100 120 18.30

4.098 70 111 21.67

3.776 7 200 23.54

o d (A) / hkl

6 .01 / c0

1 91

1 i. \ 9/1 D7 £14 . O/

^ .cv9Q71 D miU J 1 97 09

o . 1 DU 9t; CO U4U 9fi 9 9 CO . L C o . U/d A4 9mCO 1 9n n/i iiy . U4 3.023 9 131 29.52

L. . yob /I r\ 911 ^ 1 1 dy . 9 1 9 7^9 IX>C 9r\ 991 09 OQ ic. . jy

9 cn9

1 U

ni 9 0 1 ^: O /I CO 34 . bo

9 C C C

1 C

1/11

1 4 1 o c in 3b . 1 U 2.484 3 231 36.13

D 119 1 1 c. Ofi ^7 oD . 0/

1 U 199 OP 70

L .C.o\ 1 Ub 1 on /1jy . 4/

9 9'3A 1 /I

1 4

"511 o 1 1 /I n on 4U . oU 2.202 3 241 40.96

1 4

1 1^1

1 b 1 /II 01 4 1 . J 1 9 1 C7 1 D 9n9 /II (^C 4 1 . Db

0 T AO J1 09 /1 9 n9 4£: . \iL 4

91 9 /1 9 9Q 4<: . O

2.029 16 160,042 44.62

1 QQQ /I4 1 /ll^ 4D 09 . oc.

1 QC7 1 . yo/ 4n^;i UO 1 /\^ ot; 40 . Ob

1 . y

Q 9c;i ^b 1 /Ifi ZIQ 40 . 4y

1

1 . Q97 y^_ / 4 Z17 1 ^ H- / . 1 0

1 .887 8 400 48.19

1 O/I c

1 . o4o 9C. 0/11 04 1 ZIQ Of^ 4y . jD

T on yi

i . oU4 rD 919 cn CA bu . b4

1 70C 1 . /OD 1 C9/19 c; 1 no b 1 .uy

1 7Cn 1 . /by 1 0/111 4 1 1 CI Q/l b 1 . y4 1.751 18 322 52.20

1 70O oo 9C1 CO \ CO f^O bii .00

1 7nn 1 . /uy A4 n7i U/ 1 CO cn bo . by

1 ^QQ 1 . Doy 9 3c;i Jb 1 t^A 04 . 9RCO

1 C 7 O

1 .0/3 9 999 C/I Q/I b4 . o4

1 .667 4 171 55.06

T ceo

1 . boo 4 19 9 CC Of; bb . 00

1 .044 4 LOC. CC OP bb . oo

1 CIO 96/J /in 44U CA QO bO . oO

1 .615 r0 9cn CC n7 bb . y /

1 .610 5 162 57.18

1 .589 2 133 57.96

1 .581 2 080 58.32 1.579 2 342 58.41

1 .557 2 271 59.29

1.544 1 361 59.85

1 .541 3 043 60.02

1 .537 1 402 60.19

1.4934 5 233 62.10

1 .4671 5 520 63.34

Additional patterns

1. PDF card 1-253 [New Jersey Zinc Co.]

69
Calcium bromide, CaBtj

Structure

Orthorhombic, Pnran (58), Z=2 . The structure was determined by Doll and Klemm [1939] , and refined

by Brackett et al. [1963]. It is isostructural

with CaCl2 [van Bever and Nieuwenkamp , 1935] .

Lattice parameters

a=6. 584(6), b=6. 871(6), C=4.342(4)A [Brackett et

al. , 1963]

Density

(calculated) 3.380 g/cm^

Thermal parameters

Isotropic, overall B=1.0

Scattering factors

Ca^"*" [International Tables, 1962] Br [Cromer and Waber, 1965]

Scale factor

(integrated intensities) 2.474 x 10^

Additional patterns

1. PDF card 2-535 [Doll and Klemm, 1939]

Reference

van Bever, A.K.and Nieuwenkamp, W. (1935) . Z.Krist.

90, 374. Brackett, E.B. , Brackett, T.E.,and Sass, R.L. (1963)

J. Inorg. Nucl. Chem. 25, 1295. Crpmer, D.T. and Waber, J.T. (1965) . Acta Cryst.

18, 104. Doll, W. and Klemm, W. (1939) . Z. anorg.u.allgem.

Chem. 241, 233. International Tables for X-ray Crystallography III

(1962) , 204.

Calculated Pattern (Peak heights)

d (A) / hkl

\ — 1 c^/ic^ A *\ — 1.0'*UDO ri

"+.75 20 1 1 0 18.66

3.672 9 U 1 1 24.22

3.625 3 1 0 1 <J + • 3.435 1 0 2 0 25.92

3.292 21 2 0 0 27.06

3 . 206 100 1 1 1 27.80

3.0^^6 52 1 2 0 29.30

2.968 1 2 1 0 OU • U

2.1+9't \i 1 2 1 35.98

2.451 38 2 1 1 36.64

2.377 12 2 2 0 37.82

2.171 15 0 0 2 41.56

2.085 i d pc.

1 2.026 23 u 3 1 44.70

1 .975 2 1 1 2 45.92

1 .958 3 3 0 1 46.32

1 .883 15 3 1 1 48.28

1 . 850 B

o

c. nU 1.812 5 2 0 2 50.30

1.768 15 i 2 2 51.66

1 .725 8 2 3 1 53.04

1 .662 4 1 4 0 55.22

1 .646 5 4 0 0 5b .80

1 . 603 •o 2 2 2 57.44

1 . 585 i 3 3 0 58.16

1 . 552 1 1 4 1 59.50

1 .523 4 2 4 0 60.76

1.502 1 4 1 1 b 1 . ' u

1 .408 b 3 2 2 66.34

1.404 3 4 2 1 66.52

1 . 385 4 1 1 3 67.60

1 . 353 1 3 4 0 69.42

1 . 320 3 1

jiH d

1 .312 3 4 u 2 71.92

1.301 3 2 1 3 72.60

1 .285 4 1 5 1 73.66

1.280 2 3 3 2 74.00

1 .278 b

-I o X / H • i o

1 .247 3 2 4 2 76.32

1 .240 2 b 1 1 76.84

1 . 230 1 b 2 0 77.58

1.223 3 0 3 3 78.04

1.217 1 2 5 1 78 . 52

1.190 2 3 1 3 ttO.68

1.148 2 3 4 2 84.28

1 . 147 2 2 3 3 84.38

1 .145 2 0 6 0 84.54

1 . 1 25 2 3 b 1 86.42

1 .086 1 0 0 4 90.40

1 .070 1 b 2 2 92. 10
Calcium bromide, CaBrj - continued

0 d (A) / hkl 0 A = 1.54056 A

1.051 1 (j 1 94.22

1.022 1 1 2 4 97.76

1.016 1 5 4 1 98 . 58

1.013 1 0 6 2 99 . 00

. 985 2 1 5 3 102.84

.082 2 14 3 3 103.34

.968 i d 6 2 105.44

.964 1 b 1 3 + 106.02

.942 1 109. 76

• ^^40 nu 110.06

.936 1 %j 0c *T 110.74

.929 i D 5 1 112.06

.919 2 2 7 1 + 113.84

.909 1 1 n 14 115.88

. 907 1 5 3 + 116.20

.906 1 0 14 116.42

.884 1 2 4 4 121.24

.863 1 4 6 2 126.48

.854 1 1 1 5 128.76

. 852 1 I Q 0 129.50

.851 1 ^ 2 129.74

.814 1 5 2 4 142 . 38

.812 1 0 3 5 143. 12

.808 1 7 3 2 145.02

.802 1 3 1 5 147.68

.800 1 3 8 0 148.76

. 795 1 b 5 3 iDi . DO

.793 1 1 8 2 152.62

.789 2 2 7 3 155.20

.788 1 U 6 4 155.78

.787 1 a 2 1 + 156.52

Calculated Pattern (Integrated)

d (A) / 2 do

A = 1.54056 A

4 . 75 la i 1 0 1 a . 65

3.671 9 U 1 1 24.23

3.625 3 1 0 1 24.54

3 . 435 1 2 0 3 . '92 20 Q n P 7 - ft A

J one , dub 100 1 1X

11 ^ . oU 3.046 51 1 2 0 29.30

2.969 1 2 1 0 30.08

2 . 493 b I 2 5 . Q 9 2.451 41 2 1 1 36 . 64

2 . 377 13 2 2 0 37.82

2.171 17 0 0 2 41.56

2. 085 1 2 2 1 43.36

2.026 27 0 3 1 44 .70

1 . 975 3 i 1 2 4b. 92

1 .959 4 3 0 1 46. 32

1 .P36 1 1 3 1 46.89

1.884 IB 3 1 1 148.28

1 .850 10 3 2 0 49 .23

1.812 7 2 0 2 50 . 30

-I . / 0 0 18 2 cp O X . D D

1 .725 11 2 3 1 53.03

1.718 1 0 4 0 53.29

J- . DDci j[ n 0 D J . ??d d

1 . 646 6 q. 0 0 55 . 81

1.603 b 2 2 2 57.44

1 .585 2 3 3 0 58.17

1 .552 1 i 4 1 59. bO

1 . 523 5 2 n 0 60 . 77

1.502 1 14 1 61.71

1.408 7 3 2 2 66 . 34

1.405 1 4 2 1 66.51

1.385 6 1 1 3 67.60

1 . 353 2 3 14. 0 69 .42

1 . 347 1 0 (4 2 69 . 75

1.320 4 1 14 2 71 . 42

1.312 5 4 0 2 71.93

1 .301 4 2 1 3 72.61

1 • 285 6 1 5 1 73 . 66

1.280 1 3 3 2 74 . 00

1 • 277 9 14 3 1 74 . 17

1 .247 5 2 4 2 76. 32

1.239 3 b 1 1 76.85

1.230 2 5 2 0 77.58

1 .224 4 0 3 3 78.04

1.217 1 2 5 1 78.51

1.190 3 3 1 3 80.68

1 . 183 1 5 2 1 81.25

1.148 2 3 4 2 84.28

1.147 2 2 3 3 84.39

71
Calcium bromide, CaBr, - continued

d (A) /

26(°)

f\

— 1 .D^UoO i • 1 c. 0 b 0 0*+ • J"

1.1 1 • X PR^ ^ 1X S6 • ^+3 X1.111 • J X 1 5 1 2 87 • 78 1 .086 1 0 0 <+ 90. 

1.082 1 2 6 0 90.82 1 n 7n 5 2 2 1 . U D 

C. 6 1 1 1 n /I c: 11 5 0 1.031 1 2 0 96.70 1 .022 3 1 2 97.76

1.016 1I 5 1 1 nil 1 . 0 1 ,T C. 0 6 2 oQ

n 1 1X 2 2 1 n P . S4

.985 3 1 5 3 102.84

.982 3 3 103.34 . M r> o 1X 2 6 2 105.44 • ^ D J o o 1X 105. 94 . "+ 1 3 1 06 .02

.947 1 1 7 1 108.78

.^42 1 6 2 2 109.74 X1 5 2 X1 HQU 7 .. 77f ' c

Ji*+

D

nU 110.05 . '-'Ob p 3 2 <+ 1 1 n . 7^^ .Q29 2 5 5 1 112.07

.925 1 6 0 112.81

.919 o 2 7 1 1 1 ft"^ 1 1 0 • o J « 919 7 0 1 i 1 J 

.911 1 7 1 1 lie ii

T .909 1 1 4 115.89

.907 2 3 5 3 116. 18

.907 1 7 2 0 11^ o P i Id .

r\n ^ 'ic. 0 4 D O fl c. 2 4 1 p 1 pc: .878 1 3 7 1 122.75

.870 1 7 3 0 124.58 Q £L "7 1i o 1 3 1 O PR • no J b 1 U.Q X (iO • H 7 Q fl p 1 1 5 X1 ^PAO . 7f> f D .852 1 i 8 0 129.50

.851 2 6 2 129.75 . oH f 1X 5 <+ 3 130. 77 O 7 11 3 4 1 '^n . q7

Q'^7 . no 1 c. 7 2 2 X sJO . . 833 2 2 1 5 135.09

.828 1 4 7 1 137.10

.823 1 a 0 0 138.76

.817 1 6 3 3 141 . 10

.ei'* 2 b 2 4 142.37

.812 3 U 3 5 143.11

.808 2 7 3 2 145.0?

A d(A) / hkl

2d('') . o A = 1.54056 A

.806 1 1 7 3 145. 64 . 802 3 1X c 147 . b8

.800 2 3 8 0 1 uft . 76

.798 1 6 5 2 149.96

.795 3 5 5 3 151.55 . 7Q7 ti't 1 8 2 1 52 . 60 1 b 6 0 152 . 92

.789 5 2 7 3 155.18

.789 2 7 0 3 155.21

.788 3 2 3 5 155.41

.738 4 0 6 4 155.78

.787 2 8 2 1 156.27

.787 1 5 7 0 156.35

.784 3 7 1 3 158.90

72
Calcium chloride hydrate, CaCl2'4H20

Structure

Triclinic, PI (2), Z=2 . The structure was determined by Thewalt and Bugg [1973]

Lattice parameters

a=6. 593(2), b=6. 364(5), c=8.557(3)A, a=97.77(5),

e=93.52(4), Y=110.56(3)° [ibid.]

Density

(calculated) i.sss g/cm Thermal parameters

Anisotropic [ibid.]

Polymorphism

Three crystalline forms have been described.

[Gmelins Handbuch, 1957] . The form characterized

here apparently corresponds to the a-form [Thewalt and Bugg, 1973]

Scattering factors

Ca^"*", CI [Cromer and Waber,1965], corrected for dispersion using terms Af and Af' from Cromer

and Liberman [1970]

Scale factor

(integrated intensities) 0 . 2942 x 10^

Additional patterns

1. PDF card 1-1080 [Hanawalt et al., 1938]

Reference

Cromer, D.T. and Liberman, D. (1970) . J.Chem.Phys.-

53, 1891. Cromer, D.T. and Waber, J.T. (1965) . Acta Cryst.

18, 104. Gmelins Handbuch der Anorganischen Chemie . Calciiim,

Teil B (1957) . Pg. 468. Hanawalt, J.D., Rinn, H.W. , and Frevel, L.K. (1938) Ind. Eng. Chem. Anal. Ed. 10, 457. Thewalt, U. and Bugg, C.E. (1973). Acta Cryst. 329

615.

Calculated Pattern (Peak heights)

d (A) / hkl 2QC)

A = 1.54056 A

6.13 51 1 0 0 m , 14 5.B7 91 0 1 0 15.08

5.31 29 -1 1 0 16.68

5.25 27 n 1 J. X " 1 D • 0 0

u^ .. 7n, u 2d 1 nU

1X

u • A n i.1 (HI u u

11 i. 1X1 Q ^ 0 Q 3 U 1 1 19.82

4.40 2 -1 1 1 20.18

3 . 729 9 (J 2 23 • 84

3.633 15 1 1 0 24 . 48

3.567 53 -i -1 1 24 . 94

3.383 4 1 -1 2 26.32

3. 295 3d 1 0 2 27. U4

3.243 M- -2 1 0 27.48

3.222 16 -1 1 2 27.66

3. lao 22 u 1 2 28. 04

3. 129 34 -1 2 0 28.50

3.C64 33 2 0 0 29. 12

3. 056 24 1 -2 1 29 .20

3.021 o -1 -1 2 29 . 54

2 . 996 58 2 -1 1 + 29.80

2.938 62 0 2 0 30.40

2.930 42 0 -2 1 30.48

2 . B26 31 -1 2 1 31.64

2.806 23 Q 0 3 31 » 86

2 . 778 4 0 1 32 . 20

2.715 71 0 -1 3 32.96

2.667 9 1 -2 2 33.58

2 . 657 22 -2 2 0 33.70

2.629 74 -2 0 2 + 34.08

2 . 609 21 \ 2 34 • 34

2.572 19 2 -2 1 34.86

2.535 9 1 -1 3 35.38

2 .498 14 —2 2 1 35 . 92

2.445 Q 1 0 3 36 . 72

2 .433 10 -1 1 3 + 36 • 92

2.398 29 -2 -1 1 37.48

2.382 65 0 1 3 + 37.74

2 . 350 la 2 0 2 38.26

2.300 17 2 -2 2 39.14

2 .239 22 0 2 2 40.24

2.234 2o -2 -1 2 40 . 34

2.224 16 1 -2 3 + 40.52

2.219 30 -1 -2 2 40.62

2.205 62 2 1 1 + 40.90

2. 198 60 -d. 2 2 41.02

2. 193 25 -3 1 0 41.12

2. 156 30 -2 1 3 + 41 .86

2.105 d 0 0 4 + 42.94

2.100 8 -1 3 0 43.04

73
Calcium chloride hydrate, CaCl2'4H20 - continued

d (A) hkl 2e( )

^ A = 1.54056 A

2.096 a 0 -1 4 43. 12

2.090 26 2 -1 3 43.26

2.066 16 -1 0 4 + 43.78

2.055 6 1 1

-zo 44.02

2 . 041 6 -3 0 1 44 . 34

2.004 30 2 -3 1 + 45.20

1 .999 18 -3 1 2 45.34

1 .994 6 1 -3 2 45.46

1.980 6 2 -2 3 + 45.80

1 .974 13 -1 3 1 45.94

1 .958 6 0 3 0 + 46 . 32

1 .934 1 3 0 1 46.94

1 .919 7 -2 3 1 47.32

l.POl 6 0 -3 2 47.80

1 . 897 4 3 -1 2 47.92

1.B83 2 0 1 4 48.28

1 .878 3 0 2 3 48.42

1.865 1 0 -2 4 48.78

1.851 3 1 -2 4 49.18

1 .843 3 -2 -2 1 49.42

1.838 2 -2 0 4 49.54

1.817 5 2 2 0 50.18

1.784 5 -2 -2 2 + 51. 16

1.759 b 3 0 2 51.94

1 . 754 7 -2 3 2 + 52. 10

1 .750 16 0 -3 3 52.24

1 .745 9 3 1 0 52.40

1 . 720 1 -1 -3 1 53.20

1.716 4 2 2 1 53.36

1.696 5 U -1 5 + 54.04

1 .691 B 2 -2 4 + 54. 18

1 .679 4 -1 -3 2 54.60

1 .675 3 -1 0 5 54.76

1.672 2 0 3 2 54.88

1 .664 5 -3 2 3 + 55. 14

1 .659 7 3 1 1 55.34

1 .647 3 2 0 4 55.76

1 .635 7 -4 1 0 56.20

1.631 4 -4 1 1 56.38

1 .622 9 -4 2 0 56. 70

1 .608 6 1 3 1 57.26

1 .603 4 -4 2 1 57.44

1.592 2 -3 -1 3 + 57.88

1.582 3 4 -1 1 + 58.26

1 .578 5 1 0 5 + 58.42

1.572 4 2 2 2 58.70

1.567 3 3 0 3 58.88

1.564 3 -2 4 0 59.00

1.563 3 -1 4 0 59.06

1.560 3 -3 0 4 59.16

d(A) / hkl 2e(°)

An = 17 '^/in'^A A .0'tUOO

1 .555 2 -2 0 5 59.38

1 .551 2 U 1 5 59.54

1 .541 3 1 -4 2 59. 96

1 .533 3 3 -3 3 60.34

1.514 1 -2 1 5 61.16

1 . 506 1 -2 4 1 61.52

1 . 498 5 ~4 n 2 61 . 90

1 .493 10 -2 -1 5 + 62 . 1

1 .484 3 1 3 2 + b2.54

1 . 481 3 4 -3 1 62.70

1.474 3 3 -2 4 + 63. 02

1 .468 8 0 4 0 63.28

1.465 6 -3 3 3 + 63.44

1.454 1 -3 -1 4 63.98

1 . 452 1 -1 -3 4 64.06

1 .446 2 -3 -2 2 64.40

1 .442 3 i 2 4 64.58

1 .436 1 1 1 5 64.38

1.431 2 -3 4 1 + 65.14

1 . 428 3 3 -4 2 65.28

1 .424 3 -4 2 3 65.48

1 .420 4 0 -1 6 65. 70

1.417 3 -4 0 3 + 65.88

1.414 5 1 -3 5 + 66.04

1 .407 4 -4 3 2 + 66.36

1.403 6 0 0 6 + 66. 58

1 . 391 7 —2 2 •J

1- 67.24

1 . 377 2 -2 -3 3 + b8. 00

1.367 4 4 -1 3 + 68.60

1 .358 7 -2 -2 5 + 69.12

1 . 355 5 -3 4 2 69 . 30

1 . 344 3 ~4 1 69 » 96

1 . 340 2 -1 1 6 70.16

1.334 1 2 -4 4 70.54

1.331 2 4 -3 3 70.74

1 . 327 2. 0 3 4 iQ . 96

1 . 323 3 1

i\ 0 71.20

1.317 1 -1 -3 5 71.56

1 .314 1 -3 -1 5 71.80

1.311 1 -1 -2 6 71 .98

1.305 3 -4 -1 3 + 72.36

1 .302 2 il

-\ 72 . 54

1.297 1 3 -1 5 72.88

1.286 1 -1 4 3 73.56

1.283 4 2 1 5 73.82

1.271 1 2 2 4 74.64

1.267 1 -5 3 0 74.90

1.255 1 1 -5 1 75.74

1.254 1 3 1 4 75.82
Calcium chloride hydrate, CaCl2'4H20 - continued

Calculated Pattern (Integrated)

o d (A) hkl

A = 1.54056 A

6.13 46 1 0 0 14.44

D • 87 8d 0 1 0 15.07

5.31 28 -1 1 0 16.67

5.26 16 -1 0 1 16.85

3 • CD 1 <i 0 1 16.88

H » 2o 1 0 1 18.86

H • bU inn 1 U U 1 1 19.28

4.48 2 0 1 1 19.81

4.40 2 -1 1 1 20.18

3 « 731 1 n

1 0 0 -1 2 23. B3

3 . 633 1

1 1 0 24 . 48

3 . 568 57 -i -1 1 24 . 94

3.383 4 1 -1 2 26.32

3.295 42 1 0 2 27.04

3 • 244 -2 1 0 27 . 47

3.223 1

— 1 1 2 27 . 66

3. 179 25 0 1 2 28.05

3. 143 4 1 1 1 28.37

3. 129 37 -1 2 0 28.50

3 .065 38 2 0 0 29.11

3 . 054 7 1 -2 1 29. 22

3.021 5 -i -1 2 29.54

2.P95 6 -2 0 1 29.60

2.995 37 2 -1 1 29.80

2 . 937 74- u 2 0 30.41

2 . 930 2 0 -2 1 30 . 48

2 . 825 3d -1 2 1 31.64

2.807 24 0 0 3 31.86

2.777 4 2 0 1 32.20

c • 71

84 0 -1 3 32 . 95

2 . 673 3 -1 0 3 33. 49

2 . 667 o 1 -2 2 33 . 57

2.657 22 -2 2 0 33.70

2.639 2 0 2 1 33.94

2 • 629 81 -2 0 2 34. 07

2 . 624 25 0 -2 2 34. 14

2.610 20 -2 1 2 3J^.33 2.571 22 2 -2 1 34.86

2.535 10 1 -1 3 35.38

2 . 499 17 -2 2 1 35. 91

2 . 446 7 1 0 3 36. 72

2 .434 1 -1 -1 3 36. 89

2 .432 1

-1 1 3 36. 93

2.397 34 -2 -1 1 37.49

2.385 2 2 1 0 37.68

2.382 73 0 1 3 37.74

2.380 7 -1 2 2 37.78

2.350 21 2 0 2 38.26

2.338 1 1 2 0 38.47

2.300 20 2 -2 2 39. 14

d (A) / hkl 2dC)

A = 1.54056 A

2 . 239 25 0 2 2 40.24

2 . 234 Id -2 -1 2 40.35

2.225 10 -2 3 40.51

2 . 224 2 0 -2 3 40.53

2.219 29 -1 -2 2 40.63

^4 2 1 1 11 n Q 0 18 -2 0 3 4 0.94

32 -2 2 2 41.03

-3 1 0 41.12

2. 156 21 -2 1 3 41.86

2.156 3 1 2 1 41.86

2 . 156 14 -3 1 1 4l .87

2.107 1 1 -3 1 42 . 88

2.105 9 0 0 4 42. 93

2. 100 3 -1 3 0 43.05

2.096 5 0 -1 4 43.11

2.090 32 2 -1 3 43.25

2 . 067 14 -1 0 4 43.76

2 . 066 8 -3 2 0 43. 78

2.055 7 1 1 3 44.02

2.041 6 -3 0 1 44.33

2 , n 0 6 4 3 -2 1 45.16

5 • n n 4 37 -3 45.21

1,998 3 -3 1 2 45 . 36

1.993 3 1 -3 2 45.47

5 2 -2 3 45.79

1 Q7 A 1 -1 -2 3 45.83

1 • 976 5 -1 - n 45. 89

12 -1 3 1 45 . 95

1.959 3 2 0 3 46.32

1 . 958 5 0 3 0 46.33

1 . 934 2 3 0 1 46 . 93

1 . Q 1 q 9 -2 3 1 47.32

1.902 7 0 -3 2 47.79

1.896 1 3 -1 2 47.93

1 . 884 2 0 1 4 48.27

1.878 3 0 2 3 48 .43

1 . 866 1 0 -2 4 48 . 78

1.851 4 1 -2 4 49. 17

1 .843 3 -2 -2 1 49.42

1 A 1 -2 0 4 49 . 53

X1 . A 1 ^^ • O X o 8 2 2 0 50.18

1 . 7Atl 7 tL 51.16

X1 -• TAP f o ^ 1 -1 3 2 51.22

1 .759 7 3 0 2 51.94

1.754 5 -2 3 2 52.10

1.753 1 -3 0 3 52.14

1.749 20 0 -3 3 52.24

1.743 2 3 1 0 52.44

1.722 1 -1 -3 1 53.14

75
Calcium chloride hydrate, CaClj'AH^O - continued

a (A) TI hkl

>• = 1.54056 A

1 .715 b 2 2 1 53.37

1 . P)9B 1 1 4 53.95

1 . 696 4- 0 -1 5 54. 03

1 . 695 2 1 3 0 54. 05

1 .692 a 2 -2 4 54.17

1 . 689 1 2 1 3 54.25

1 • 679 5 -1 -3 2 54.61

1 . 675 1 -1 0 5 54.76

1 .671 1 0 3 2 54.88

1 .664 b - j 2 3 55. 14

1.663 1 -2 3 55.17

1 . 663 3 3 -3 2 55.19

1 • 659 a 3 1 1 55. 35

1 . 647 3 2 0 4 55.76

1 .635 10 -4 1 0 56.20

1 . 629 1 -4 1 1 56.43

1 . 622 14 -4 2 0 56.71

1 . 607 8 1 3 1 57.26

1 . 602 1 -4 2 1 57.48

1.592 3 -3 -1 3 57.88

1 . 589 1 U 2 4 57.98

1 . 583 1 -1 1 5 58.25

1 • 582 2 4 -1 1 58.27

1 . 580 2 0 -2 5 58.37

1.579 2 1 -4 1 58.39

1 . 577 2 i 0 5 58.47

1.572 4 2 2 2 58.70

1 .567 1 3 0 3 58.90

1 .564 3 -2 n 0 58.99

1.563 1 -i n 0 59. 07

1 .561 2 -3 0 t\ 59.15

1.555 2 -2 0 5 59.39

1.551 1 U 1 5 59.54

1 .542 4 1 -4 2 59.96

1 .533 2 3 -3 3 60 . 32

1 . 533 2 4 0 0 60.34

1.514 1 -2 1 5 61.15

1.506 1 -2 4 1 bl . 51

1 .498 4 -4 0 2 61 .90

1 .498 2 4 -2 2 61.90

1 . 493 7 0 3 3 62. 13

1 . 492 a -2 -1 5 62.15

1 .485 1 *+ • 1 od 62.47

1 .484 4 i 3 2 62.55

1 .480 2 4 -3 1 o2.70

1 .478 1 4 0 1 62.84

1 .476 1 2 -1 5 62.93

1.474 2 3 -2 4 b3.01

1.473 1 3 -1 4 63.07

1.469 12 U 4 0 63.27

/ hkl zec)

A = 1.54056 A

1.465 2 -3 3 3 63.42

1 • 464 1 -4 1 3 63. 50

1 . 454 1 -3 -1 4 63.98

1 .452 1 -1 -3 /+ 64.06

1 .446 2 -3 -2 2 64. 40

1 .442 4 L oc. 64.59

1 .436 1 1 1 5 64.89

1.431 1 2 3 0 65.14

1 .431 2 -3 4 1 65.14

1 .428 4 3 -4 2 65.28

1 .424 3 -4 2 3 65.50

1 .420 5 0 -1 6 65.71

1.417 1 2 2 3 65.86

1.417 1 -4 0 3 65.86

1.414 5 i -3 5 66. 04

1.413 3 -2 4 2 66.09

1 .408 2 2 0 5 66.34

1.407 4 -4 3 2 66.38

1.403 7 0 0 6 66.58

1.401 1 0 -4 3 66.69

1 . 392 4 -1 3 4 67. 17

1 . 391 9 -2 2 5 67.23

1 . 379 1 -3 1 5 67.94

1 . 377 3 -2 -3 3 68.00

1 . 367 6 4 -1 3 68.59

1 . 365 1 u 2 5 68.69

1 . 358 4 -4 -1 2 69.09

1 . 358 1 0 -2 6 69.12

1.358 5 -2 -2 5 69.13

1.358 3 2 -3 5 69. 13

1 .355 2 — 3 1^ cp 69.26

1.344 1 -1 -4 1 69.93

1.343 4 -4 1 4 69.97

1 .340 2 — I ]^ o 70.15

1 . 334 1 2 -4 4 70 • 55

1.331 2 -3 3 70.74

1 . 327 2 0 3 4 70.97

1 . 323 2 1 4 0 71.19

1 . 323 1 -3 3 4 71.20

1.317 1 -1 -3 5 71 .56

1.314 1 -3 -1 5 71.80

1.311 1 -1 -2 6 71 .98

1 . 305 2 -4 2 4 72.36

1 . 305 2 -4 -1 3 72.37

1.303 1 -2 1 6 72.48

1.302 1 -2 4 3 72.53

1 .300 1 -b 1 1 72.65

1.297 1 3 -1 5 72.89

1.286 1 -1 4 3 73.56

1.283 5 2 1 5 73.82
Chromium chloride, CrCI

Structure

Orthorhombic , Pnnm (58) , Z=2 [Handy and Gregory,

[1951] . The structure was determined independently and practically at the same time in four

different laboratories and reported jointly in one paper [Tracy et al . , 1961]

Lattice parameters

a=6.631, b=5.980, c=3.487A [Tracy et al., 1961]

Density

(calculated) 2.952 g/cm^

Thermal parameters

. Anisotropic; 6 ix=0. 0137, ^22=0- 0119 for all atoms

Atomic positions

Cr in 2a: 0,0,0

CI in 4g: x,y,0 with x=0.360, y=0.275

Scattering factors

Cr2+, Cl~ [Berghuis et al., 1955]

Scale factor

(integrated intensities) 0.5267 x lo'* Additional patterns

1. PDF card 6-0159 [Handy and Gregory, 1951]

2. Oswald [1961]

Reference

Berghuis, J., Haanapel, IJ. M. , Potters, M. , Loopstra, B. O., MacGillavry, C. H., and Veenendahl,

A. L. (1955). Acta Cryst. 8, 478. Handy, L. L. and Gregory, N. W. (1951) . J. Chem.

Phys. 19, 1314. Oswald, H. R. (1961). Helv. Chim. Acta 44, 1049. Tracy, J.W., Gregory, N.W. , Lingafelter, E.G. ,Dunitz, J.D., Mez, H.-C., Rundle, R.E., Scheringer,

C, Yakel, H.L.,Jr., and Wilkinson, M.K. (1961). Acta Cryst. 14, 927.

Calculated Pattern (Peak heights)

d(A) / hkl 2^r> „

100 1 1 0 19.98

3,31t 8 d U U 26.88

T nil 15 U 1 1 29 . b4

2.990 2 u 2 0 29.86

2,R99 36 2 1 0 30.82

2. 713 41 1 1 1 32.62

2.230 19 2 1 1 40 .42

2 . 220 15 2 2 0 40 • 60

2. 147 49 1 2 1 42.04

2.073 4 3 1 0 43.62

1 .909 2 1 3 0 47.60

1.873 2 2 2 1 48.58

IS U I 48.74

1.782 2 0 1

11 51.22

1.743 10 u 0 2 52.44

1.731 8 0 3 1 52.86

1.708 3 2

It U 53. oO

i . n ^ 4- 4 1 3 1 54 . 78

1 .623 6 1 1 2 56.68

1.543 1 d. 0 2 59.88

1.534 5 2 3 1 60.28

1 .494 d 2 1 2 + 62.06

1 fi o n 3 3 3 0 62 . 72

1.452 4 4 1 1 64.06

1.450 6 4 2 0 64. 18

1.371 3 2 2 2 68.36

1.363 1 3 3 1 + 68.84

1 • J j4 1 3 1 2 70 . 52

1.269 1 2 4 1 74.72

1.240 i 5 0 1 76.84

1.220 2 2 3 2 78.28

1.214 1 5 1 1 78.78

1 . 177 1 1 5 0 81 . 76

1.167 3 3 4 1 82.62

1.135 2 0 4 2 85.48

1.128 2 3 3 2 86. 10

1.125 2 1 1 3 86.46

1 lie 1.115 3 4 d. 2 87 . 42

1 .079 1 2 1

•a O 91.12

1.071 1 2 5 1 92.02

1.069 3 1 2 3 92. 18

1.029 2 n o 96.96

1.004 1 0 3 3 100.20

.976 1 1 5 2 104.30

.934 1 4 b 1 111.04

.933 1 6 0 2 111.24

.933 1 5 3 2 111.32

.874 1 7 2 1 + 123.56

.872 1 0 0 4 124.14

.855 1 1 1 4 128.44

.848 1 3 4 3 130.70

.845 1 6 3 2 131.34

77
Chromium chloride, CrCI^ - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056

100 1 1 0 19.98

3.315 9 2

nU U 26,87

3.012 18 U 1

11 29,63

2.990 1 u 2 U 29,86

2,900 43 d. 1 0 30,81

2.743 48 1 1 1 32.62

2,726 2 1 d. U 32.83

2,230 23 2 1 1 40 . 42

2.220 15 2 2 0 40.60

2. 147 1 2 1 42.04

2.073 5 3 1 0 43.62

1 .909 2 1 3 0 47.60

1 ,873 2 2 2 1 4o . b ' 1,867 24 3 0 1 48.74

1.782 3 3 1 1 51.22

1 .743 14 0 0 2 52.44

1,731 11 0 3 1 52.86

1 . 708 5 2 3 0 53.60

1 .674 6 1 3 1 54.78

1 .623 10 1 1 2 56,67

1.543 2 2 0 2 59,89

1 .534 4 2 3 1 60,28

1 . 495 4 0 4 0 62 , 03

1 .494 9 2 1 2 62.06

1 ,480 4 3 3 0 62.71

1 ,452 5 4 1 1 64.06

1 ,450 7 4 2 0 64.19

1.371 5 2 2 2 68 . 35

1,363 1 2 4 0 68.83

1 . 363 1 3 3 1 68.85

1 . 334 2 3 1 2 70.52

1 ,295 1 5 1 0 73,02

1 ,287 1 1 3 2 73, 50

1 , 269 1 2 4 1 74,72

1 ,240 2 5 0 1 76,84

1 ,220 3 2 3 2 78.29

1,214 2 5 1 1 78,78

1 , 177 2 1 5 0 81 , 75

1 . 167 b 3 4 1 82,61

1 . ] 35 3 U 4 2 85.49

.1.128 3 3 3 2 86, 10

1.124 2 1 1 3 86.48

1.115 6 4 2 2 87.42

1,079 2 2 1 3 91.12

1 ,074 1 2 4 2 91.68

1 ,071 1 2 5 1 92.01

1 .069 6 1 2 3 92.18

1.053 1 b 3 1 94.07

1.039 i 5 1 2 95.64

1.029 3 3 0 3 96.96

A

d (A) / hkl

A = 1.54056 A

1.004 2 u 3 3 100.20

, 993 1 1 3 3 101 .77

. 976 2 1 b 2 104.30

.961 1 2 3 3 106.56

. 954 1 b 4 1 107,65

.948 2 I 108.61

.945 1 2 5 2 109,14

.940 1 4 1 3 110.08

.934 2 4 5 1 111,04

.933 1 6 0 2 111,22

. 933 1 5 3 2 111.33

.931 1 6 3 1 111.58

. 922 1 6 1 2 113.27

. 921 1 2 6 1 113,59

.884 1 2 4 3 121,15

. 874 2 7 2 1 123. 55

. 874 1 b 0 3 123, 58

. 872 3 0 0 4 124, 16

. 865 2 b 1 3 125,89

.855 2 1 1 4 128,44

.854 1 4 6 0 128.79

. 847 4 3 4 3 130.71

.845 1 6 3 2 131.35

,R37 1 2 2 133.86

,835 4 2 1 4 134.64

.830 2 0 7 1 136.35

.827 1 1 b 3 137.30

.824 1 7 1 2 138.24

.Rll 3 2 2 4 143.34

.808 2 2 b 3 144 . 68

.804 1 3 1 4 146.89

.801 2 b 3 3 148.40

,797 2 3 7 0 150.33

,794 1 6 1 3 152.02

.793 1 1 3 4 152.52

.792 2 6 4 2 153.2'+

78
Copper aluminum, CUgAI

Structure

Ciibic, P43in (215) , Z=4. The structure was determined by Bradley and Jones [1933]. It was refined

first by Westman [1965] and later by Heidenstam,

Johannson, and Westman [1968] . This is the same phase of the copper-aluminum system that was called 6-CuAl (or CugAli^) by Bradley and Jones

[1933] and by Weibke [1934] ; it was later called

y-CugAli^ by Westman [1965] because its structure

is very similar to that of y-brass.

Lattice parameters

a=8.7027(5)A (published value: 8.7023(5)A) [Heidenstam et al., 1968]

Density

(calculated) 6.850 g/cm^

Thermal parameters

Isotropic [Heidenstam et al., 1968]

Atomic positions

The parameter values used were those in table 5 [Heidenstam et al., 1968], with half the "octa- hedral" Cu atoms in positions 6f and the other

half in positions 6g [Westman, 1965]

Scattering factors

Cu°, Al° [Cromer and Waber, 1965]: all factors were corrected for dispersion [Cromer, 1965]

Scale factor

(integrated intensities) 63.01 x 10**

Calculated Pattern (Peak heights)

I hkl

A = 1.54056 A

fl ^ Q Q <J i 0 0 10.16

6. 154 1 i 1 0 14.38

3. R903 4 2 1 0 22.84

3.5533 (J 2 1 1 2b. 04

2 . <^006 3 0 0 + 30.80

2.5116 2 2 2 3b. 72

2.3259 3 3 2 1 38.68

2.0509 100 3 3 0 + 44. 12

11 • n

Q Qonu

1X 4 2 1 47 . 86

J. • "TjjO i| 3 3 2 49.06

4- 2 2 51 .40

1 .7066 1 5 1 0 + 53.66

1 .6749 1 D 1 1 + b4.76

1 m i^n 1 . J i J u 1 b 2 2 bl . 12

1 .4503 6 0 0 + 64 . 16

1 . U 1 1 A c o 1 1 + 66. 14 1.2fl32 2 6 3 1 73.78

1.2562 3

4- 4 4 75.64

1I • "y^n^ C JilO c. b b 0 + 77.50

1 1 AU£i 1 J> 1 c b 3 3 + 81.14

1.1 053 \ 7 3 2 88.36

1.0712 5 7 4 1 91 .96

1.0553 1 a 2 0 + 93.76

1 .0256 2 6 6 0 + 97.36

.9173 2 9 3 0 + 114.22

.8791 3 a 5 3 + 122.38

.8617 1 10 1 1 + 126.74

.8371+ 1 10 2 2 + 133.80

.8151 4 7 7 4 + 141.82

.7944 2 10 4 2 151 .66

Additional patterns

1. PDF card 2-1254 [Weibke, 1934]

References

Bradley, A. J. , and Jones, P. (1934). J.Inst. Metals

51, 131. Cromer, D.T. and Waber, J.T. (1965) . Acta Cryst.

18, 104. Cromer, D.T. (1965). Acta Cryst. 18, 17.

V. Heidenstam, O. , Johannson, A., and Westman, S. (1958). Acta Chem. Scand. 22, 653. Weibke, F. (1934). " Z. anorg.u.allgem. Chem. 220, 293. Westman, S. (1965). Acta Chem. Scand. 19, 1411.

79
Copper aluminum, CUgAL - continued

Calculated Pattern (Integrated)

o d (A) / hkl o A = 1.54056 A

fl.703 3 1 0 0 10.16

6. 154 1 1 1 0 14.38

3.8920 b 2 1 0 22.83

3.5529 10 <> 1 1 25. 04

2.9009 6 3 0 0 30 . 80

2.9009 4 2 2 1 30.80

2.5123 4 2 2 2 35. 71 2.3259 4 3 2 \ 38.68

2.1107 1 2 2 42.81

2.0513 100 3 3 0 44.11

2.0513 53 ii 1X X1 44.11

1 tl cp n 46 . 64

1 .8991 1 c

1X 47.86

1.8554 6 3 p 49.06

1 .7764 6 4 2 2 bl .39

1.7067 1 n 3 1 53.66

1 . 7067 1 0 53.66

1.6748 1 b4.76

1 .6748 1 3 3 3 b4.76

1.6161 1 4 3 2 56.93

1 .5150 1 2 2 61.12

1.4505 8 0 0 64 . 15

1.4505 6 i| n 2 64.15

1.4118 2 5 I 66. 13

1.4118 1 b 3 2 6b. 13

1.2831 3 1X 73.78

1 . 2561 6 a. ii•t 75.65

1 .2307 3 5 5 Q 77.49

1.2307 1 O 77.49

1.2069 1 b 4 0 79.32

1 .1843 11 7 2 1X 81.15

X . X O ^ J 1

c. p 81.15

1 .1843 14 o

1. J 81.15

1 . 1629 1 6

/IH d. 82.96

1.1052 2 7 3 2 88.36

1.0712 12 7 H

1X 91.95

X • ' J J J *+ 1 aO p u 93 . 75

1.0554 1 O ti 93.75

1.0256 1

ao p C 97.36

1.0256 4 nu 97.36

.9983 2 b 6 2 101.00

.9854 2 7 5 2 102.83

.9174 3 9 3 0 114.21

.9174 2 7 b 4 114.21

.8791 2 9 4 1 122.38

.8791 o a 5 3 122.38

.8617 1 7 7 2 126.74

.8617 3 10 1 1 126.74

.8534 2 8 6 2 129.01

.845-\ 1 9 4 3 131 .36

d (A) / hkl 2en

A = 1.54056 A

Q 7/1 J 10 2 2 1 o o . o u D T7/I • no 1 o 6 6 1 ^sJ . oU

o o o

1 9 b 2 1 ofc> . O't .R151 2 8 7 1 141.83

.8151 12 7 7 4 141.83

n 1 1 • o i D 1

•3 C. 8 b b X *4 X .00

.8046 1 8 7 2 146.43

.8046 1 10 4 1 146.43

.8012 1 lu 3 3 148. 09

.8012 2 9 6 1 148.09

.7944 10 10 4 2 lbl.66

.7879 2 9 b 4 155.72

.7879 2 11 1 0 155.72

80
Copper cadmium, Cu^Cd,

Structure

_ Cubic, I43m (217) , Z=4. The structure was determined by Bradley and Gregory [1931] and refined

by Heidenstam et al., [1968].

Lattice parameters

a=9.5892(3)A (published value: 9.5888(3)A) [Heidenstam et al., 1968]

Density

(calculated) 9.156 g/cm^

Thermal parameters

Isotropic [Heidenstam et al., 1968]

Atomic positions

Cu(l) in 8c, Cu(2) in Sc. The 12(Cu,Cd) in 12e and 24(Cu,Cd) in 24g are in random arrangement

in each site, in the ratio of 1 Cu to 8 Cd.

Scattering factors

Cu°, Cd° [ Cromer and Waber, 1965]. All factors were corrected for dispersion [Cromer, 1965] .

Scale factor.

(integrated intensities) 159.5 x 10

Reference

Bradley, A.J. and Gregory, C.H. (1931). Phil. Mag.

12, 143. Cromer, D.T. and Waber, J.T. (1965). Acta Cryst.

18, 104. Cromer, D.T. (1965). Acta Cryst. 18, 17.

V. Heidenstam, O. , Johansson, A., and Westman, S. (1968). Acta Chem. Scand. 22, 653.

Calculated Pattern (Peak heights)

d (A) / hkl zen

A = 1.54056 3.Qmo 1 2 1 1 22.70

3.0315 9 3 1 n 29.44

? . 7676 9 c p p<L 2.5630 14 'K>J 0c. 1 34.98

2.3976 1

Li nu nu 37.48

2.2597 lOU 1 1 + 39.86

2. 04tta 12 o 44.;?6

i

1 • QR7~71 / 7

o

c. £1 4- D • l.flfl05 s 1

J. U 48.36

1 .6445 1 J u 55.86

1.59B4 3

t+ 2 + 57.62

1.5556 2

?

\j 59.36

i- • J J. D o 1 £- nu D X . u o

1 .4797 2

Li 62.74

1 .4455 1

tD C p 64.40

1 .4139 4 O 3 1 66.02

1 .3839 4 "-r /I 67.64

1 o 4 u • d-d. 1.3048 10 71 c.

1i + 72.36

1.2814 1

ti H 73.90

1 .2177 2 7 3 2 + 78.48

1 .1803 2

71

/IH 1 81 .48

1 1 ^ o r» i . lb<:9 1 a 2 0 + 1.1301 1 6 6 0 + 85.94

1 . 1000 i o 6 2 88.90

1 • 0857 2

7 5 2 90.38

1 .0107 1 6 5 1 + 99.30

.9687 2 8 5 3 + 105.34

.9228 1 10 2 2 + 113.18

.8981 1 7 7 4 + 118.12

.8543 3 lU 5 1 + 128.76

. 8284 1 11 3 2 + 136.82

81
Copper cadmium, CUcCd. - continued

Calculated Pattern (Integrated)

o /Ia /A 1 [A) rI hkl 26(1

A = 1.54056

3 . gif+a 1 2 1 1 o o "7 n eiiC » lU 3.032<+ 15 3 1 0 29.43

2.7682 15 2 2 2 32.31

3 2 1 4 0 0 ^7 . U A

c. • ic D U (1 AHoo 3 3 0 2.2602 100 4 1 1 39.85

2.04'+f 23 3 3 2 44.27

1 ii 4 2 2 H D • *J D

1 Q Q n A i • no U

ii b 1 0 H O • OO

1 Q Q n £^ 1 • o o u b

o

C. 4 3 1

1 .7507 1 5 2 1 52.20

1 .Gi+tS 2 5 3 0 55.86

1 C f 1 f 1 C 1 • oH H o

11 4 3 3 D J • Ob

1 Q Q O oc. 6 0 0

1 c; Q Q o u. 4 4 2 3 r • O O

1 .5556 1 6 1 1 59.36

1.5556 3 5 3 2 59.36

oc. 6 2 0 b X . U f

1 /i "7 O"? 5 5 4 1 be . ' H

6 2 2 64 . 39

1.4138 9 6 3 1 66.02

1 .38<+l 9 4 4 4 67.63

11 5 4 3 D 7 . e

1 . 3561 1 5 5 0 b"5 . C«i 1.3049 1

7 2 1 f tit JO

1 .3049 1 b 5 2 72.35

1.3049 7 b 3 3 72.35

1 . 2814 2 D 4 2 73 .90

1 .2178 3 D 5 1 78 . 47

1.2178 O 7 3 2

1 . 1987 1 8 0 0 79.98

1.1804 5 7 4 1 81.47

1 1 A 'D Q 1 t i b(i

y

C. a 2 0 AP Q7

1 1 tvOQ 1 • 1 be^: y

o

c. 6 4 4 AP0<1 • Q7^ f

1 • i H b i c 6 5 3

Ail OH -•ilH SJ

1 .1301 2 b 6 0 85.94

1.1301 2 B 2 2 85.94

1 . 1000 3 b 6 2 OO • y U

1 rt o c a

1 . IJnOO t;D 7 5 2 on ^ A '^U • JO

1 . 0590 1 8 3 3

1 n "z 11 n 11 9 2 1 y b • o 1 1.0108 1 7 5 4 99.29

1.0108 1 a 5 1 99.29

.9891 1 9 3 2 102.30

.9787 1 a 4 4 103.82

.9687 2 9 4 1 105.35

.9687 5 8 5 3 105.35

.9495 1 10 1 1 108.44

.9314 2 9 5 0 111.59

O d (A) / hkl

X = 1.54056 A

.9227 4 1 u 2 113.19

.9227 1 b 6 6 113.19

.8981 2 8 7 1 118.11

.8981 3 7 7 4 118.11

. 8981 11 8 5 5 118.11

.8682 2 9 5 4 125.06

.8543 2 11 2 1 128.76

.8543 5 9 6 3 128.76

.8543 6 10 5 1 128.76

.8476 2 8 8 0 X oU . bo

.8410 1 9 7 0 132.66

.8346 1 10 4 4 134.71

.8284 2 11 3 2 136.83

.8284 1 7 7 6 136.83

.8223 I 1

6 0 X o 7 . yj o

.8223 1 8 6 6 139.03

.8163 1 8 7 5 141.34

.8163 1

1 1 X X il 1X 141.34

.8047 2 9 6 5 146.36

.7991 2 a 8 4 149.13

.7936 1 9 7 4 152.15

.7936 1 11 5 0 152.15

.7936 1 1^ 1 1 152.15

.7936 1 11 4 3 152.15

.7829 2 11 5 2 159.35

82
Copper hydrogen phosphite hydrate, CuHPOj-ZH^O

Structure

Orthorhondsic, P2i2i2i (19) , z=4. The structure

was determined by Handlovic [1969] .

Lattice parameters

a=6.71, b=9.00, c=7.40A [ibid.]

Density

(calculated) 2.67 g/cm^

Thermal parameters

Isotropic [Handlovic]

Scattering factors

Cu°, 0°, P° [International Tables, 1962]

Scale Tactor

(integrated intensities) 4.158 x lo"*

Reference

Handlovic, M. (1969). Acta Cryst. B25, 227 International Tables for X-ray Crystallography III

(1962) . 202, 210.

Calculated Pattern (Peak heights)

d (A) / hkl 2ec)

A = 1.54056

5.38 22 1 1 0 16.46

4.07 100 1 0 1 17.84

. bu 3 0 2 0

1 Q - 7 0 4.35 10 1 1 1 20.40

3.f^4 Id 0 2 1 23. 12

3.74 63 1 2 0 23*80

3.70 10 0 0 2 24.04

o

T /i O O ^^l^.d. 0 1 2 ^ D . u ^

3. 336 13 11 c.

11 26.70

3.241 7

1i U 27.50

2.R93 10 2 1 1 + 30.88

2.857 2 1 1 U P o

c. 31.28

2 • 779 7

riuXo1X 32 . 18

2.690 9 c. u 33.28

2.629 8

11 c. 34.08

2.569 4 1 3 1 34.90

2.528 38 2 2 1 35.48

^ • 4^0 D c. 2 0 2 2.395 b 2 1 2 37.52

2.379 1 0 1 3 37.78

2.331 1 0 3 2 38.60

2.316 9 1 0 3 38.86

. 250 4 0 4 0 H U • U 2.242 b 1 1 3 40.18

2.237 4 2 3 0 40.28

2. 170 3 3 1 0 41.58

2.163 7 0 2 3 41.72

U 4 1

li 1 . QU

2.141 4 3 u 1 42.18

2.134 5 i 4 0 42.32

2.059 4 1 2 3 43.94

2.050 7

11 i 44. 14

o nu 45.24

1.940 2

o 1i O 46.78

1.933 2

<J

o

c. i 46.96

I .914 3 3 0 2 + 47.46

I .905 2 0 3 3 47.70

1 0 11 2 4 0 48.68

1 .848 b 1 4 2 + 49.26

1.833 4 1 3 3 49. 70

1.818 3 2 2 3 50. 14 1.812 5 2 4 1 + 50.32

1.793 1 3 3 0 50.88

1.783 1 i 0 4 51.18

1.762 4 3 2 2 51.86

1.750 4 1 1 4 52.24

1 .745 2 3 3 1 52.40

1.711 1 0 2 4 53.52

1 .693 2 1 b 1 b4. 14

1 .678 b 4 0 0 54.66

A

83
Copper hydrogen phosphite hydrate, CuHPO.-ZH-O - continued

d (A) / hkl 0 A = 1.54056 A

1 .668 6 2 4 2 55.00

1 .663 4 0 4 3 55. 18

1 .658 b 1 2 4 + 55.38

1 .649 1 ^ 1 0 55.68

1 . 630 1 3 1 3 56 . 42

1.620 3 2 0 4 56.78

1.614 5 1 4 3 57.02

1 .594 2 2 1 4 57.78

1 .586 1 3 n 0 58. 10

2 I •J 2 -f Do •

1 .555 1 3 2 3 59.40

1 .551 3 3 4 1 59.56

1.537 1 4 2 1 b0.14

1 .528 1 4 0 2 60.56

1.506 1 n 1 2

1 . 490 2 4 3 62.28

1.458 2 3 4 2 + 63.78

1.454 2 0 b 3 63.98

1 .450 2 3 3 3 64.16

1 .447 2 4 2 2 64 • 34

1 .436 3 1 6 1 + 64.88

1.425 3 2 3 4 + 65.42

1 .408 1 3 1 4 66.34

1 .398 1 i 4 4 66.88

1 . 390 2 Q 5 2 67 . 30

1 .369 2 2 0 Q 68.46

1.361 i 4 3 2 + 68.92

1.359 2 3 2 4 69.06

1.345 1 (4 0 69.88

Jl • O ^ 1 2 5 1.334 1 2 5 3 70.52

1.325 2 4 2 3 71.06

1.322 1 4 4 1 71.26

1 .320 2 5 0 1 71.38

1.315 1 2 4 71. 74

1.306 1 1 1 72.26

1 .302 1 1 3 5 72.54

1.297 2 2 2 5 72.88

1.286 1 2 0 73.60

1 • 284 2 6 2 73.70

1.281 1 0 5 3 73.90

1 .267 2 H) 2 1 + 74.88

1 .259 2 1 6 3 + 75.44

1.228 1 3 5 1 77.66

1 .216 1 1 4 b 78.62

1 . 141 1 3 3 5 + 84.88

1.112 1 0 8 1 + 87.68

1.074 1 0 2 1 91.68

1.070 1 4 6 2 92.04

1 .063 1 1 8 2 92.90

1.006 1 1 5 6 99.96

Calculated Pattern (Integrated)

d(A) / hkl

A = 1.54056

5.38 21 1 1 0 16.46

4.97 100 i 0 1 17.83

4.50 3 u 2 0 19.71

4.35 1 0 1 1 1 20 . 39

3 . f^4 I 7 u 2 1 23.11

"X "7/1 1 2 0 ox 7Q

3.70 9 0 0 2 24.03

3.422 23 0 1 2 26.02

3 . 355 1 2 0 0 26. b5

3. 336 14 1 2 1 26.70

3.240 a 1 0 2 27.51

3.056 3 2 0 1 29.20

3.049 10 i 1 2 29.27

2 . R93 li 1 1 30.88

2 . 858 2 U 2 2 31.27

2.780 9 0 3 1 32. 17

2.690 11 2 2 0 33.28

2.629 10 1 2 2 34.07

2 . 568 4 1 3 1 34.90

2 . 528 45 2 2 1 35.48

2.485 3 2 0 2 36. 11 2.396 b 2 1 2 37.51

2.379 1 u 1 3 37.78

2 . 330 1 u 3 2 38.60

2.315 1

i 0 3 38.87

2.250 0 4 0 40.04

2.242 5 1 1 3 40.19

2.236 2 2 3 0 40.30

2.171 3 3 1 0 41 . 57

2. 163 8 0 2 3 41 . 72

2.153 3 0 4 1 41.93

2.141 b 3 0 1 42.17

2. 133 5 1 4 0 42.33

2 . 059 1 2 3 43.94

2 . 050 9 1 4 1 44. 15

2.003 8 3 2 0 45.24

1 .941 3 2 1 3 46.77

1 .933 2 3 2 1 46.96

1.914 2 3 0 2 47.46

1.914 1 2 3 2 47.46

1 . 905 2 0 3 3 47.69

1 . 869 2 2 4 0 48.69

1.P50 3 0 0 4 49.21

1 .848 5 1 4 2 49.27

1.833 b 1 3 3 49.70

1.818 3 2 2 3 50.14

1.812 1 0 1 4 50.31

1.812 5 2 4 1 50.32

1.793 1 3 3 0 50.88

1.783 1 1 0 4 51.18

84
Copper hydrogen phosphite hydrate, CUHPO3-2H2O - continued

d (A) /

A = 1.54056 A

1 1 6 3 2 2 ^ 1 . M7

1 7aQ 1 1 4 52 .25

X • f HO 3 3 1 52 .46

1.711 2 0 2 4 53. 51

1.692 2 1 5 1 54.15

X

1 • ^;77 D / / U 4- 0 0 54 . 67

11 • DOo 0 2 4 2 55. 01

1X Q q. 3 S5 . 2

1

1 Q Q 1 2 4 55 . 37

1.657 ^ 3 0 3 55.41

1 4 1 0 55 . 69

1 T n c. t 1 3 .42

X1 tf; 5 n • 0 ^ u {\ 2 0 14 56 . 78

X1 f^y ii. • 0 X "+ -k•J 1 4 3 57. 03

1.591+ 2 2 1 4 57.78

X

1 •

c:DOOA ^ 3 4 0 58. 10

1 c; 7c 1 0 3 4 58. 57

1 6;7T X • O r 0 5 2 58 . 62

1 3 2 3 59 . 39

1.551 ^ j 4 1 59.55

1 cr « Q c 4 2 1 60.13

X • D(CO \ 4 0 2 60 . 55

1 . n A X • D U 0

'J c 14 2 61.51

2 4 3 (32.28

1.458 2 3 4 2 63.79

1 It CO X 2 5 2 KD J •. 79t ^

1 /I c fi 1 . 43'+ 1X 0 5 3 63.98

1 . 4-50 »

•J <^

1 tj £l 7 1X 4 2 2 64 . 34

1.436 1 4 3 1 64.86

X • M- OO LL 1 6 1 64 • 88

1 0 7 1X 1 1 5 65 .34

1 ti 0 X • Hii 0 0 c3 3 14 65 . 42

1 fi r\ 0 X • M- U 0 3 1 4 66 .33

1.398 2 1 4 4 66.89

1 Q r* 1 t oy U

'Jc. 0 6 2 67.30

X • 00

T

K0 2 6 0 68 .46

1 • 00

1

1X 2

X • OD X

1X 1 6 2 68 . 93

1.359 :5 3 2 4 69.06

X • OM-D 1 4- 4 0 69 . 89

X • 0 oy 0

c. 2 1 5 70.23

1 3 4 3 70.53

X • 0 0"+ 1- i. 2 5 3 70 . 53

X • 0 u ;3 4 2 3 71.05

1.323 1 4 4 1 71 .20

1.320 2 5 0 1 71.37

1.315 2 2 4 4 71.73

1.306 1 5 1 1 72.26

1.302 2 1 3 5 72.54

d (A) / hkl ZdC")

A = 1.54056 A

1 . 297 2 2 5 72 . 89

1 . 286 1 b 2 0 73.59

1.284 2 2 2 73.71

X . d 0 ^ 1^ U 6 3 7 . r(9

1 .267 1 2 1 74.88

1 . 267 1 i 5 4 74 • 89

1.259 1 4 3 3 75 .44

1 . 259 1 1 D

z0 / 3 . 4 D

1 0 ti Q X 5 1 2 7^, 1 1.228 2 6 1 77.66

X . £l X 0

1X 1 4 5 7 ft . ft 1 / 0 . 0 X

1 . ? n IX X . d u ^

1X 3 4 4 7Q . S

X . X ' 7 I 5 0 3 81.60

X1 .. 1 ftQ X tj ^ X1 5 1 3 1.143 1 0 5 5 84.72

X

1 •.11 u?H ^ X1 2 7 2 0 • 0 -J

1 1 a 1 X . 1 *+ X

1X 3 3 5 Ril Aft

X1 .. 1 It 1 L ^ X ]_ 0 3 6 0 U -• QSj7 X . X " X1 1 7 3 0 0 • 0 1_ 1.112 2 0 8 1 87.67

X1.11? . 1 X c_

1 3 6 3 87.69

1 . n Tlx X . U / X 0 2 1 Q^ X1 .. ft7 0 '

1 n7? 1X 3 5 7 X . 0 »J X

1 • niJ 7/ nU X1 4 6 2 QP n

s

1 .063 2 1 8 2 92.90

1 n 1 fl X • u X 0

1X 4 6 3 OA^0 • <15 Q^

X1 • nu nu A0

1X i 5 6 QQ Q^

X • U U £1 c 2 1 7 1 U 0 • 4 8 QQ 1 • X

1X b

1X X U ^ • U i-J .986 1 1 3 7 102.71

.979 1 2 8 3 103.77

.970 1 3 8 2 105.16

.Q67 1 6 4 2 105.66

.945 1 4 5 5 109.25

.944 1 5 3 5 109.42

85
L-Cysteine, HSCH2-CH(NH2>COOH

Structure

Monoclinic, P2i(4), Z=4 . The structure was determined by Harding and Long [1968]

Lattice parameters

a=11.51(l), b=5. 240(5), c=9.517(10)A, 3=109.13°

[ibid.]

Density

(calculated) 1.434

Thermal parameters

Isotropic: carbon (1) 1 26

(11) 1 26 sulfur (1) B=3 81 nitrogen (1) 1 26 sulfur (2) 4 99 (11) 1 74 carbon (3) 2 37 oxygen (1) 1 58

(13) 2 21 (11) 1 74

(2) 1 58 (2) 2 45

(12) 1 42 (12) 2 45 hydrogen (all) 1 42

Scatter ing factors

C°, H°, N°, 0~^, S°. The sulfur factors were corrected for the real part of the dispersion.

[International Tables, 1962]

Scale factor

(integrated intensities) 0.5947 x lo'* Additional patterns

1. PDF card 13-722 [Eli Lilly Co., Indianapolis,

Indiana .]

Reference

Harding, M.M. and Long, H.A. (1968). Acta Cryst.

B24, 1095. International Tables for X-ray Crystallography III

(1962) , 202, 214.

Calculated Pattern (Peak heights)

d (A) / hkl 1 — 1 c A r\c ^ A A - I.c>4Udo ri

10.88 42 I 0 0 8.12

8.98 M U 0 1 9.8m

8 . MO 1 - 1 0 1 1 0 . B2

6.02 3 1 0 I iM.70

5.B2 2 -2 0 I 16. OM

5.M3 1 1 2 0 0 16.30

M.72 86 1 1 0 + 18.78

M.53 too 0 1 1 19.60

M . M9 92 0 0 2 1 9. 7M M.M5 3M "l 1 1 1 9.9M

M.2t 1 M "2 0 2 21.10

3.96 1 M 1 J I 22. M6

3.82 M -3 0 1 23. 2M

3.802 IB -2 1 1 23.38

3.773 29 2 I 0 23. B6

3. 7M5 M 11 0 2 23. 7M 3.62S MM 3 0 0 2M.&M

3.BIS 5M -1 1 2 2B . 32

3 . M22 3M -3 0 2 26.02

3 . M 1 1 \ 0 1 2 26.10

3.281 20 -2 1 2 27.16

3.227 B8 2 1 1 27.62

3. 1 66 M -1 0 3 26.16

3.087 1 B -2 0 3 * 28.90

3.0M6 3 1 1 2 29.30

3 •03B 3 3 0 1 29. MO 2.996 7 0 0 3 29.60

2.980 &3 3 1 0 £ V . 6 2.866 M -3 I 2 31.16

2. 80S 1 -3 0 3 3 1 .68

2.76) IV -M 0 2 32. MO 2.7J9 BO M 0 0 32.92

2.712 M 1 • 1 1 3 3 3.00

2.673 3 1 0 3 33. BO 2.660 2B -2 1 3 33.66

2.626 7 3 I 1 3M. 1 2 2.620 1 1 0 2 0 3M.20

2.612 1 1 2 1 2 3M . 30

2 . 60B 0 1 3 3M.M0

2 . 5M 7 <f 1 2 0 3B. <:o

2 . B 1 6 n 0 2 1 3S.66

2 . B02 3 ^ I 2 I 3B.66

2 . M73 7 -3 1 3 36.30

2.MB6 I M 3 0 2 36. B6

2.MM3 8 -M 1 2 36.76

2.M12 2 M 1 0 37. 2M

2.M03 2 I 2 1 37. MO 2.39M 2 M 0 I 37. 5M

2.382 17 1 1 3 37 . 7M 2.370 9 -2 0 M 37. 9M

86
L-Cysteine, HSCH^-CHCNH^-COOH - continued

d (A) / hkl ' 0 A = 1.54056 A

2 t 360 2 2 0 38.10

2,293 2 - 1 2 2 39.26

2,273 6 -3 0 39.62

2 , 2'(8 1 1 0 0 <40.06 2t22| 15 -s 1 3 HO. 58

2,208 2 2 2 1 '0.8H

2,177 H 1 1

"4 1 2,161 5 -3 2 1 HI .76

2 , 1 g g 3 -1 1 « H 1 .86

2. l'«6 <* 1 2 2 '42(06

2,121 5 -5 0 3 •42.58

2 -H 0 •42.96

2 -5 1 1 <43.0'4 2 , OBS «»3 1 •43.36

2t081 8 -3 2 2 •43. '46

2 t 066 I 0 1 * •43.78

2 • OHS 1 ** 0 2 '4<4 . 1 6 2(019 1 2 3 '4 •4. 86

2(009 1 3 0 3 •45. 10

J (998 1 ^2 2 3 -45. 36

1(963 "4 3 2 1 •45.72 1(977 1 3 2 2 2 •45(86

1(972 5 0 1 '45*98 1(967 3 -5 1 3 <46( 12

1 (952 1 I '46(*48

1 ( T J / I 2 1 '46.86 1.99^ I ( ' t o 1 1 1 « •47(16

t ( 9 1 5 2 -3 2 3 •47('*'4 1(907 7 H I 2 '47.6«4

1 (901 7 2 2 S7 .82

1 ( 866 1 * 2 0 •48.20

1(875 2 3 I 3 * •46.50

1(871 3 I 2 3 * •18.62

1 ( 8 '4 5 2 5 1 I •49.36

1 (8<<1 3 -6 0 3 •49, •48

1(796 0 0 5 50. 72 1(791 <4 0 5 50(86

1(791 5 -5 1 « 50(9-4

1(767 3 -6 I 1 51 .06

1 (76** 7 ^3 1 5 * 51.76

1(760 5 -2 2 •< 51 .92

1(753 3 - 1 2 '* 52.12

1 ( 7'<9 2 0 3 52.26

1(737 s f 6 I 3 52 .66

1(725 1 1 3 0 53.06

1(715 0 3 1 53.38

1(711 3 -6 0 « 53.50

1 (706 3 0 2 53.66

I (701 2 0 I 5 53.8'4

1 (678 1 1 3 1 5'4.66

d (A) / hkl

A = 1.54056 A

1 .673 3 5 2 0 54.82

1 .663 '4 2 3 0 55. 16

1 (628 2 0 3 2 56, H6

1(613 3 i»2 3 2 57 .0'4 1.607 3 1 I 5 57.30

1 .599 3 3 1

'4 57.58

1 (59^4 3 6 1 1 57.78

1 .563 2 1 3 2 56. 2*4

1 (573 1 3 3 0 58.62

1 (569 2 »'7 1 2 56.82

1 (557 1 -6 0 5 59.32

1 (553 2 7 0 0 59.<46

1 (5^43 2 • <4 0 6 59.88

1 (5<«| 2 -5 2 '4 59.98

1(529 1 -1 3 3 60. •46

1 .525 1 -3 2 5 60.68

1 (507 2 •4 0 S 61 .50

1 ( '496 1 2 1 5 61 .96

1 ( '493 2 ^•4 3 I 62* IH

1 ( H90 3 6 2 0 62*2<4

1 (<463 2 0 2 5 62(60

1 («475 J 5 1 3 62*96

1 ( <458 6 1 2 63*80

1 ('453 5 2 2 6^4*02

1 .'419 1 1 2 S 65*76

1 ••406 •p2 3 '4 66. •••4

1 .38'4 J 3 1 5 67.6'4

1 (360 *7 2 1 67.88

1.376 1 -8 1 3 68.06

1 (373 1 '7 2 3 68.26

1 (339 -6 2 5 70.26

1(313 6 2 2 71 .8'4 1*310 -2 I 7 72.02

1 (297 7 1 2 72.8'4

1 .29«4 -I •4 1 73.0'4

1*287 • 2 3 5 73.5'4

1 (275 • 9 0 3 7*4. 3*4 1(271 "8 1 5 7«4.58 1(261 2 2 7b*32

1 (252 3 5 75.96

87
L-Cysteine, HSCH2-CH{NH2)-COOH - continued

Calculated Pattern (Integrated)

c d (A) / hkl 0 A = 1.54056 A

1 0 1 8 7 30 I 0 0 B > 1 2

P t T T ^ 0 0 I 9 >83

e»<< 1 1 • 1 0 1 10< 50

6,03 3 1 0 \ 14, 69

3 • 3 * -2 0 1 16. 04

^3 • <4 it f 1 "t 1 1 1 1 2 Q

ny 1 6 • 2 9

<4 A 7 li -1 0 2 16 .71 •72 7 J 1 1 0 18 .78

4,53 100 0 1 I 19 .59

"•30 a o C 7 0 0 2 19 .73

3 2 -

1111 1 7 4,21 1 5 -2 0 2 21 . 10 3.95 15 1 1 I 22. 46

3.82 3 -3 0 1 23. 24

3«80 1 1 5 -2 1 1 23 38

1 » 7 ^ 2 7 2 1 0 5 6 3,744 45 1 0 2 23. 75

3,625 49 3 0 0 24. 54

3»5I5 61 -1 1 2 25 32

3,423 3 1 -3 0 2 26 >01 3*412 4 4 0 1

z, C O > U7

3.281 23 -2 I 2 27 > 16 3*227 67 2 1 1 27 >62

3,168 5 - 1 0 3 28 > 15 3.089 9 -3 1 1 28 .88

^ . n Q 7

1 0 - 2 0 3 2 o > 90

3.046 3 1 I 2 29 .29

3.035 2 3 0 1 29 .41 2*997 5 0 0 3 29 .78

2.981 6 7 3 1 0 29 .95

2,866 S " 3 1 z

'1 1 J 1 .171 o 2 t 605 1 -3 0 3 31 .88

2,761 23 -4 0 2 32 .40

2,719 59 4 0 0 32 .92

2*711 1 7 - 1 1 3 33 .02

2.674 2 1 0 3 > 4 9 2*660 32 -2 1 3 33 .67 2*626 6 3 1 1 34 > 1 1 2.620 9 0 2 0 34 20

2,612 9 2 1 2 34 .30

2 .602 3 0 1 3 34. 44 2*547 1 1 1 2 0 35. 2 1 2.515 5 0 2 1 35 .66 2.502 4 -1 2 1 35. 87

2,473 8 -3 1 3 36 .30

2(456 1 7 3 0 2 36 .56 2.443 9 -4 1 2 36 .76

2,413 2 4 1 0 37 >23 2*403 I 1 2 I 37 .40

2,394 1 4 0 1 37 .54

d (A) / hkl 0 A = 1.54056 A

2,382 21 11

1I 37.74

2,370 10 n 14 37.94

2*360 3 2 2 0 38,10

2 .360 3 -I 0 ** 38.10

2.293 1 ~ 1 « 39,26

2.293 1 U

11 39.27

2.273 7 3 n ilT 39.62

2*248 13 0 0 40.08

2,224 7 -2 2 2 40.53

2*224 1

11 40.53

2,222 IS 11 40,57

2.207 2 2 £

11 40,85

2*177 S H 1 1 4 1.43

2*161 5 -3 2 I 41 .76

2, 159 2 i

•1 41 .60

2. 152 1 " 1 1 4 1.95

2,147 4 1 2 2 42.06

2, 123 3 2 1 42.54

2t 121 5 -5 0 42.58

2, 104 2 - 4 0 42.96

2, 100 i - 5 1

1 43.03

2,085 6 - 3 1 M 43.36

2,084 1 -5 1 2 43.39

2,080 6 ^3 2 2 43.46

2,066 2 0 1 4 43.79

2»048 1 4 0 44.19

2.019 1 - 1 2 3 44.86

2.009 1 3 0 3 45.09

1 ,998 J -2 2 3 45.36

1 ,983 4

1J1 45.71

1*977 17 £ £ £ 45.86

1.973 1 u & 45.97

1.971 2 5 0 1 46.00

1 .966 I -5 1 3 46. 12

1 .952 1 " 4 1 46.48

1 ,937 1 — 4 2

11 46.87

1 .926 1 1 1 4 47.15

1,915 2 -3 2 3 47.44

1 ,906 9 4 1 2 47.63

1 .901 8 - 4 2 2 47.82

1,887 1 4 2 0 48.20

1 .876 1 - 1 0 5 48.49

1 ,876 1 3 1 3 46.49

1.872 1 2 0 4 48.60

1.871 3 1 2 3 46,61

1.845 2 5 1 I 49.3b

1,841 3 -6 0 3 49.47

1*798 5 0 0 5 50.72

1.796 2 -6 1 2 50.78

1 4795 1 -4 0 5 50.63

88
L-Cysteine, HSCH2-CH(NH2)-COOH - continued

d (A) 7 hkl 2d(°)

A = 1.54056

1.792 2 3 2 2 50.92

1.791 £ -5 1 H 50 . 9'< 1.791 2 2 3 50 .96

1.789 1 - 2 1 5 1.01

1.787 1i -6 1 1 b 1 . u o

1.766 2 -1 I 5 5 1.72

1 » 76'< 9 -3 1 5 5 1.77

1.763 2 2 1 5 1.82

1.757 1 -2 2 *< 51.99

1 .753 3 - I 2 52.12

1 . 7<49 1 « 0 3 52.27

1.737 7 -6 1 3 52.66

1.725 1 -5 2 1 5 3.03

1.725 1 1 3 0 53.06

1*717 1 -3 2 '» 53.31

1.716 2 -5 2 2 53.3'4 1.715 0 3 1 5 3.39

\ * 1 I i

1 6 I 0 1.711 1 • o U

u t 1 en 3 J . b U 1.706 a

1 0 2 H b J . 6 o

1.701 1 0 1 5 53.es

1.680 1 3 0 5*4 . 59

1 .67ti 1 1 3 I 54.66

1.673 5 2 0 5t . 6 1 1*665 1 •»2 3 1 55.10

1 .663 6 2 3 0 55. 19 1.62b z 0 3 2 56 . ** 7

1 . 6 I H 1 <i 2 2 5 7.03

1.613 3 "2 3 2 5 7.0**

1 « 6 1 2 1 ^7 0 3 57.10

1 .607 2 2 3 1 57.30

1.606 2 1 I 5 57.31

1.599 * 3 1

«« 5 7.58

1 . S9H 6 1

II 5 7.78

1 . 5S3 3 I 3 2 58.24

1 .575 1 5 2 I 58.55

1 . 57H 1 3 3 0 58.62

1.569 3 -7 1 2 58.82

1.557 ~ 6 0 b 7 . J 1 1.555 1 -I 0 6 59 . 36

1 .553 2 7 0 0 59.45

1 •SHt 2 -'^ 0 6 59.87

1 * 5H 1 2 -5 2 5 9.97

1.539 1 -6 2 I 60.07

1.530 2 -1 3 3 60.48

I .52'* 1 -3 2 5 60.71

1 .507 2 ** 0 H 61 .49

1 .'97 1 2 I 5 6 1.96

I .H93 2 -4 3 1 62. 12

I .'491 2 6 2 0 62.23

A

T

1 hkl 260

A = 1.54056 A

1 . 489 2 7 1 0 b2.Z9

1 U O 1 2 0 2 5 6 2.60

1 . U T -4 3 2 6^.71

1 . U "7 C 5 1 A 'J 07

1 . U X. 7 1 • 1 O ^ 1 3 3i. 1 t 7 0 J • b /

1 .457 6 I 2 63.81

1.453 5 2 2 6 4.02

1.419 * 1 2 5 6 5.77

1.406 * -2 3 4 6 6.44

1.364 3 1 5 6 7.65

1 .380 -7 1 5 67.88

1.379 -7 2 1 6 7.89

1.376 -8 1 3 6 8.06

1.373 - 7 2 3 6 6.26

1.348 * -5 3 3 6 9.67

1.344 -4 0 7 69i94

1.339 7 0 2 70.23

1.338 2 -6 2 5 7 0.27

1.330 1 ^4 2 6 7 0.79

1.313 2 6 2 2 7 1.84

1.310 2 -2 1 7 72.01

1 . <C T / 7 1 2 7 2.84

1*294 ~ 1

11 7 3.04

1.287 -2 3 5 73.53

1 .275 -9 0 3 74.35

1 .271 -8 1 5 74.59

1 .261 -8 2 2 75.32

1 .252 -4 3 5 75.96

89
Iron fluoride hydrate, FeF2'4H20

Structure

Hexagonal, R3m(166) , Z=3. The structure was de- termined by Penfold and Taylor [1960]

Lattice parameters

a=9.50(l), c=4.82(l) A [ibid.]

Density

(calculated) 2.19 g/cm~

Thermal parameters

Isotropic [ibid.]

Atomic positions

In a disordered atomic arraingement , the 6 fluoride atoms and 12 water molecules were found to occupy one set of 36-fold positions, each site

containing on the average ( and . The

hydrogen positions were not determined [ibid.].

Polymorphism

Two kinds of white crystals precipitated together; the form "A", described here, and a form "B" which appeared to have a very similar structure with the c doubled [ibid.]

Scattering factors

Fe2+ [Thomas and Umeda, 1957]

0") [Berghuis et al., 1955]

Scale factor

(integrated intensities) 3.406 x lo"*

Additional patterns

1. PDF card 22-626 [Ostrovskaya and Amirova, 1969]

Calculated Pattern (Peak heights)

rla /A \ {/if I hkl 2dC) „ A = 1.54056 A

4.75 lOU 1 1 0 18.66

4.16 57 1 0 1 21.36

3.13 b 0 2 1 28.50

2.74 11 0 0 2.61 3b 2 1 1 34.30

2.374 1 2 2 0 37.86

2.080 5 2 0 2 43.48

2.062 1 1 3 1 43.86

1 . 905 1

1 2 2 47 . 70

1 .892 9 4 0 1 48.06

1.795 5 4 1 0 50.82

1.758 5 3 2 1 51 .98

1.657 B ii 1 2 55.40

1 . 583 <2 3 3 0 58.22

1.564 1 0 4 2 59.00

1.557 1 0 5 1 b9.30

1.522 2 i 1 3 60.82

1 .486 2 2 3 2 62.44

1 .480 d. 2 4 1 DC . / 4- 1.413 1 5 1 1 66. 08

1.386 2 0 3 3 67.52

1.371 1 0 0 0 68.36

1 .331 1 2 2 3 70 . 74

1 . 317 2 5 2 0 71 .56

1.214 1 1 6 1 78.76

1 . 197 1 1 4 3 80.08

1 . 192 1 1 0 4 80.48

1 . 142 1 3 b 1 84.84

Reference

Berghuis, J., Haanapel , IJ. M. , Potters, M. , Loopstra, B. O., MacGillavry, C. H. , and Veenendaal,

A. L. (1955). Acta Cryst. 8, 478. Ostrovskaya, T.V., and Amirova, S.A. (1969). Zh. Neorgan. Khim. 14, 1443. Russ. J. Inorg. Chem.

(English transl . ) 14, 755. Penfold, B.R. , and Taylor, M.R. (1960). Acta Cryst.

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

26, 293.

90
Iron fluoride hydrate, FeF2-4H20 - continued

Calculated Pattern (Integrated)

d (A) /

{ ) \ = 1.54056 A

Ll "7 c: loo 1 1 0 18.67

L. 1 A 6 0 1 0 1 c i . 0 D 3.13 5 0 2 1 28.50

2.74 1 3 0 0 32 . o3

£1 • b i 42 2 1 1

r • J / o 1 <L 2 0 o 2 0 2 2.062 1 1 3 1 43. b6

1 . °n5 lb 1 2 2 47.70

1 Q Q 1

4 0 1 M- O . U D

1 7 n c

7 4 1 0 3 U . o i

1 7 c; Q i • (On 7 3 2 1 CI on

1 .657 11 3 1 2 55.40

1.583 2 3 3 0 D8.22

1 C £L C 2 0 4 2

1 c: c; 7 i U b 1 U Q :J Q

1 c: o O 3 1 1 3 O U . O i

1 • 486 3 2 3 2 62.45

1 . 480 3 2 4 1 o2.74

i . 4 i

2 b 1 1 bb . u o

1 "7 0^ 1 . OOD 3 U 3 3

i, 7 t; 1

1 . J / 1 2 6 0 0 bO • OD

1.331 2 2 2 3 70 .74

1.317 3 5 2 0 71 .56

1.307 i 4 2 2 1.302 1 4 3 1 1.214- 2 1 b 1 78.75

1 . 197 2 1 4 3 80 .09

1 . 192 1 i 0 4 80.49

1.142 cd 3 b 1 84 . 84

1 . 1 2 1 3 3 3 86.16

1.019 1 2 3 98.25

.965 1 b 2 105.89

. 1 B 1 1 109.32

. Q 3 4- 1 5 1 4 111 1 ti

.026 1 4 6 1 112.55

.871 ]_ _3 3 124.35

.812 1 9 1 2 143.10

.807 1 i 5 5 145.13

. 799 1 9 2 1 148.96

. 795 1 u 9 3 lbl.61

.785 1 3 4 5 157.76

. 784 i 2 8 3 158.80

91
Lithium hydroxide hydrate, LiOH'H.O

Structure

Monoclinic, I2/in (12), Z=4. Pepinsky [1939] determined the structure and piiblished his data in terms of the C2/m cell with a=7.37kX, b=8.26kX,

c=3.19kX, and B=110°18'. Rabaud and Gay [1955]

did further work, and Alcock [1971] refined their

data to determine all the hydrogen positions.

Lattice parameters

a=6.95, b=8.28, c=3.20A, e=95.23°.

Density

(calculated) i .53 g/cm

Ttiermai parameters

Isotropic: hydrogen(l) :B=12 . 3 ;hydrogen (2) : B=14 .

[ Alcock, 1971] ; lithiimi: B=3.82; oxygen (1) :B=2 .87 oxygen (2) : B=4.67.

Atomic positions

Alcock [1971]

Scattering factors

Li^, 0° [International Tables, 1962]

H° [McWeeny, 1951]

Sea le factor

(integrated intensities) 0.1301 x 10^

Additional patterns

1. PDF card 1-1062 [Dow Chemical Co., Midland,

Michigan]

Reference

Alcock, N.W. (1971). Acta Cryst. B27, 1682. International Tables for X-ray Crystallography III

1962, pg. 202. McWeeny, R. (1951). Acta Cryst. 4, 513. Pepinsky, R. (1937) . Z. Krist. 102A, 119. Rabaud, H. and Gay, R. (1957). Bull. Soc. Frany

Mineral Crist. 80, 166.

Calculated Pattern (Peak heights)

d (A) / 2dr) o A = 1.54056 A

4.14 2 C 2 0 21.44

3.47 3 -2 0 0 25.68

7 <57 o o 1 1 30.02

2.80 24 1 0 1 31.94

2.66 100 -2 2 0 33.70

2.56 11 -1 3 0 34.96

2.43 45 -1 2 1 36.96

O i 1 U 40 . 50

2.167 3 2 1 1 41.64

2.086 1 C 3 1 43.34

2.070 6 C 4 0 43.70

1.958 8 _3 0 1 46.34

9 ~ i. •3D 1 49.60

1.777 3 -2 4 0 51.38

1.742 13 2 3 1 52.48

1.733 6 -4 0 0 52.78

1.664 3 1 4 1 55.14

A . D " O

1X a c 5 5.80

1.611 1 -1 5 0 57.14

1.593 2 c 0 2 57.82

1.557 2 -1 1 2 59.32

1.500 2 -2 0 2 61.78

1 AQ 7 1 1

•5C. 61.92

1.470 3 C 5 1 63.22

1.445 2 4 1 1 64.44

1.422 3 _ 3 4 1 65.58

1.380 1 C 6 0 67.86

1 .374 2 _ 1X a 68.18

1.367 1 -5 1 0 68.58

1.353 1 -3 1 2 69.40

1.346 1 _ -a 5 0 69.82

1.326 1 2 2 2 71.02

1.254 1 -5 2 1 + 75.80

1.179 1 -4 2 2 81.56

92
Lithium hydroxide hydrate, LiOH-H^O - continued

Calculated Pattern (Integrated)

rl /A \ a (A)

1 rI nkl 2dC)

A = 1.54056 A

t\ . lA 2 c 2 0 21.45

3.47 3 -2 0 0 2 5.68

2.97 64 0 1 1 30.02

2.80 24 1 0 1 31 .94

2.66 100 -2 2 0 33.70

2.56 11 -1 3 0 34.96

2 .A3 46 -1 2 1 36.96

2.225 6 -3 1 0 40.50

2.167 4 2 1 1 41 .64

2 .086 1 c

a

1 43.33

2.070 7 c 4 0 43.69

1 .957 10 _ -3 0 1 46.35

1.837 11 -2 3 1 49 .59

1 .777 3 -2 4 0 51.37

1 .7A2 16 2

•5 1 52 .49

1 .733 7 -4 0 0 52.79

1.66A 4 1 4 1 55.13

1.646 1

•3 2 1 55.80

1.611 1 -1 c 0 57 .14

1.593 3 c 0 2 57.82

1.557 2 -1 1 2 59 .32

1 .501 2 -2 0 2 61.77

1.498 2 1 1 2 61.91

1 .469 4 0 1 63.23

1.445 4 1 1 64 .45

1.422 4 -3 4 1 65.59

1 .380 1 c 6 0 67 .86

1.374 2 -1 3 2 68.18

1 .374 1 -4 3 1 68 .20

1.367 1 -5 1 0 68.58

1.353 1 _ -3 1 2 69 .40

1.346 2 _ 3 5 0 69.82

1.326 2 2 2 2 71 .02

1 9 R A 1 C. 11 1.254 1 -1 6 1 75.81

1.239 1 -5 3 0 76.90

1.179 1 -4 2 2 81 .57

1.121 1 1 5 2 86.82

1.098 1 4 5 1 89 .09

93
Magnesium chloride (chloromagnesite), MgClj

Structure

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

CdCl2 - The structure was determined by Pauling

[1929]

Lattice parameters

a=3. 632(4), c=17 . 795 (16) A [Ferrari et al., ]963]

Density

(calculated) 3.540 g/cm^

Thermal parameters

Isotropic, overall B=2.0

Scattering factors

Mg2+, cl~ [International Tables, 1962]

Scale factor

(integrated intensities) 1.022 x lo"*

Reference

Ferrari, A., Braibanti, A., and Bigliardi,G. (1963)

Acta Cryst. 16, 846. Hanawalt, J.D., Rinn, H.W., and Frevel, L.K. (1938) Ind. Eng. Chem. Anal. Ed. 10, 457. International Tables for X-ray Crystallography III

(1962) , pg. 202. Pauling, L. (1929). Proc. Nat'l. Acad. Sci. USA 15, 709.

Calculated Pattern (Peak heights)

d (A) / hkl 2d(°)

A = 1.54056 A

5.P3 24 0 0 3 14.92

3.097 13 1 0 1 28.80

2.966 53 0 1 2 + 30.10

2.569 100 1 u 4 34.90

2.356 5 0 1 5 38. 16

1 .977 3 1 0 7 + 45.86

1.816 4b 1 1 0 + 50.20

1 .737 3 1 1 3 52.66

1.567 1 u 2 1 58.90

1 .549 7 1 1 6 + 59.64

1 .483 11 0 2 4 + 62.60

1.439 1 2 0 5 + 64.74

1 .338 1 1 1 9 70.32

1.284 4 2 0 8 73.72

1.178 2 1 2 2 + 81 .64

1 . 148 8 2 1 4 + 84.24

1.048 b 1 2 8 + 94.56

.989 1 2 1 10 102.38

.908 1 2 2 0 + 116.06

.868 1 3 1 2 + 125.04

.856 3 i 3 4 + 128.24

.812 2 3 1 8 + 143.04

.783 1 1 3 10 + 159.06

Calculated Pattern (Integrated)

d (A) I hkl ^o( ) ^ = 1.54056 A

5. P3 19 0 0 3 14.92

3. 097 12 10 1 28.80

2.966 13 0 0 6 30.10

2.066 4U 0 12 30.11

2 . 568 100 10 4 34.90

2 . 357 5 0 15 38.15

1 . 977 i 0 0 9 45.85

1 .977 3 10 7 4b . 86

1 . P 12o 0 18 50.19

1.816 26 110 b0.20

1 . 736 3 113 b2. 67

1 . 567 1 0 2 1 b8.90

1 .549 2 1 0 10 59.64

1 .549 b 1 1 6 59.65

1 . 549 2 2 0 2 59.65

1 .483 4 U 0 12 62.58

1.483 11 0 2 4 62.60

1 .439 1 0 111 64.74

1 .439 1 <d 0 b 64.75

1.338 1 1 1 9 70.33

1 .284 6 2 0 8 73.71

1 . 179 1 U 1 14 61.63

1 . 178 1 0 2 10 81 . 63

1.178 2 12 2 81.64

1.149 7 1 112 8U.23

1 . 149 7 2 14 84.24

1 . 049 2 1 0 16 94.54

1 . 049 5 12 8 94 . 55

1 .048 2 3 0 0 94.56

.989 1 2 1 10 102.37

.908 2 0 2 16 116.04

.908 2 2 2 0 116.06

. 868 1 1 118 125. 02

.868 1 1 2 14 125.03

.868 1 2 2 6 125.04

.868 1 3 12 125.05

.856 2 U 1 20 128.22

.856 2 3 0 12 128.25

.856 2 0 3 12 128.25

.856 3 13 4 128.26

.812 4 2 1 16 143.02

.812 4 3 18 143.04

.783 1 1 0 22 158.98

.783 2 1 3 10 159.06

.783 1 0 4 2 159.08

Additional patterns

1. PDF 3-0854 [Hanwalt et al . , 1938]
Manganese oxide (partridgeite), alpha MnjOj (revised)

Structure

Orthorhombic , Pcab (61), Z=16. The structure was determined by Norrestam [1957] and confirmed by

Geller [1971] . The structure had previously been

reported as a cubic, C-type sesquioxide [Pauling

and Shappell, 1930; Swanson et al . , I960].

Lattice parameters

a=9. 4161(3) ,b=9. 4237 (3) , c=9.4051(3)A (;gublished

values: 9.4157(3), 9.4233(3), 9.4047(3)A) [Geller, 1971]

Density

(calculated) 5.026 g/cm^

Thermal parameters

Isotropic:

Manganese (1) B=0.335 oxygen (6) B=0.641

Manganese (2) B=0.416 oxygen (7) B=0.684

Manganese (3) B=0.577 oxygen (8) B=0.606

Manganese (4) B=0.584 oxygen (9) B=0.517

Manganese (5) B=0.573 oxygen (10) B=0.629

oxygen (11) B=0.598

Atomic positions

Geller [1971]

Polymorphism

Above 35°C, a-Mn203 becomes cubic. (Substitution

of less than one cation 'L Fe^^ for the Mn^ ion

makes the compound cubic, at room temperature.)

[Geller, 1971] . The alpha form described here was called 3-Mn203 by Morozov and Kuznetcov [1949]

A polymorph called Y~Mn2'-'3 prepared by dehydration of Mn203-H20, and was somewhat unstable

[Verwey and deBoer, 1936] .

Scattering factors

Mn^"*" [Cromer and Waber, 1965] , corrected for dispersion [Cromer, 1965].

O^" [Tokonami, 1965]

Scale factor

(integrated intensities) 54.67 x lo'

Additional patterns

1. PDF card 10-69 [Swanson et al., I960].

Calculated Pattern (Peak heights)

d (A) / hkl 2e{')

X ^ J ^.J.fJ'yfj

t .706 i u 0 2 + 18.84

3.844 18 1 1 2 + £1

'j>'\J . IP1 C- 3. 1379 < 1 2 1 2 + 28.42

2.7185 100 2 2 2 32.92

0 c; 1 c "7

c- . o i r) ^ d. 3 1 2 + 3b . 66

?<^ • T. J KMn H nU U

IIH U + 38 . 20

4 1 1 + UH flU . A?O t. 2. 10S4 < 1 2 4 0 + 42.92

2.0069 9 3 3 2 + 45.14

1.9210 1 Z 2 4 +

(1 "7 Q Q

1 • 8462 10 3 4 1 + • Sic. 1.7191 2 b 1 2 +

1 .6643 27 4 4 0 + 55.14

1 .6143 2 3 3 4 + 57.00

1 . 5686 < L U 0 6 + ziQ • nd.

1 . 5272 2 1 1 6 + bU « TO ^ i b 0 2 +

1 .4524 4 b 1 4 + 64.06

1.4196 11 2 6 2 + 6b. 72

1 . 3883 3 6 1 3 + (^7 an

1 "7 R O o 2J 4 4 4 r> ^ u o

1 Tt "Z 1 /I < i 3 5 4 + f U . f u 1.3052 < 1 4 b 0 + 72.34

1 .2814 1 1 7 2 + 73.90

1.2802 1 2 1 7 + 7 Q

1 .2585 < 1 b 4 2 +

~7C / 1 Q

1 . 1956 < 1 b 6 1 + QyJ • dd.

1 . 1772 1 0 8 0 + Bl .74

1.1755 1 0 0 8 81 .88

1 . 1591 1 1 1 + 83 .30

1.1579 1 1 1 8 + 83.40

1.1419 < 1 6 2 0 + 84.84

1,1406 < 1 2 0 8 + 84.96

1.1252 1 b 5 3 + 86.40

1. 1097 < 1 2 8 2 + 87.92

1 .1087 < 1 2 2 8 88.02

1.0945 < 1 1 3 8 89.46

1.0798 2 6 6 2 + 91 .02

References

Geller, S. (1971). Acta Cryst. 327, 821. Morozov, I.S. and Kuznetcov, V.G. (1949). Izvest.

Akad. Nauk. SSSR Otdel . Khim. Nauk, No. 4, 343. Norrestam, R. (1967). Acta Chem. Scand. 21, 19. Pauling, L. and Shappell, M. D. (1930). Z. Krist.

75, 128. Tokonami, M. (1965). Acta Cryst. 19, 486. Swanson, H. E., Cook,M., Isaacs, T., and Evans, E.H.

(1960). Nat'l. Bur. Std. U.S. Circ.539,No.9, 37. Verwey, E.G.W., and deBoer, J.H. (1936). Rec.trav.

chim. 55, 531.
Manganese oxide (partridgeite), alpha Mn203 (revised) - continued

Calculated Pattern (Integrated)

d (A) I hkl

A = 1.54056 A

3 , 5 o 1 2 1 23. 11

3.8'+'+ 5 2 1 1 23. 12

3.842 o 1 1 2 23. 13

2 . 7179 loo 2 2 2 32. 93

2 . 3559 0 4 0 38. 17

2 .•3540 4 0 0 38. 20

2.3513 5 0 0 4 38. 25

2. 0078 4 3 3 2 45. 12

2 . 0072 2 3 3 45. 13

2 .0069 n 3 2 3 45. 14

1 .8475 oc. 3 4 1 49. 28

1 .8471 2 M- 3 1 49. 29

1 .8468 2 1 4 3 49. 30

1 . 8460 > 4- 1 3 49. 33

1 . 8458 c 1 3 4 49. 33

1 , 81+54 2_ 3 1 4 49. 34

1 .6652 13 M- 4 0 55. 11

1 .6642 13 U 4 4 55. 14

1 . 6636 1 < X kj 4 0 4 65. 17

1 . 5286 1 1 6 1 60. 52

1 . 5275 o 1 1 bO . 57

1 .5258 1 1 1 6 60 . 64

1 . 4536 1 5 1 64. 00

1 .4533 ]^ b 4 1 64. 01

1 . 4530 1X 1 5 4 b4. 03

J. * ^ ^ d '-r 1 4 5 64. 06

1 1

'j 1 4 64. 06

1.^519 1 4 1 5 64. 08

1 • 3 7 2 6 2 6568

1 U 1 QR "7

I 6 2 2 b5. 73

-I

I 2 2 6 b5. 79

1 .3892 1 3 6 1 67. 35

1 .3889 1 1 6 3 67. 37

1 . 3885 1X 6 3 1 67. 39

X • wJ o o u

1X 6 1 3 67. 41

1 7 A 7 1 1 3 6 67. 46

1.3871 1 3 1 6 67. 47

1 . 3589 4 4 4 4 69. 06

1 . 2822 X 1 7 2 73. ri5 1.2814 7 2 1 73. 90

1 . 2800 \ 2 1 7 73. 99

1 .1780 i u B 0 81 . 67

1.1770 i a 0 0 8175

1 . 1756 0 0 8 81. 87

1 .1599 1 1 8 1 83. 22

1 . 1590 1 d 1 1 83. 30

1.1577 1 1 1 8 83. 42

1 . 0804 2 b 6 2 90. 95

1 . 0799 2 2 6 6 91. 00

1.0795 2 b 2 6 91

04

96
Manganese oxide hydroxide, groutite, alpha MnOOH

Structure

Orthorhombic, Pbnm (62), Z=4. It is isostructural with goethite (a-FeOOH) and diaspora (a-AlOOH)

[Gruner, 1947] . The groutite structure was determined by Collin and Lipscomb [1949] and re- fined by Glasser and Ingram [1968]

.

Lattice parameters

a=4.560, b=10.700, c=2. 870(A) [Glasser and In- gram, 1968]

Density

(calculated) 4.171 g/cm^

Thermal parameters

Isotropic [Glasser and Ingram, 1968]

Atomic positions

Glasser and Ingram [1968]

.

Polymorphism

MnOOH occurs also as two other minerals: manganite (y form,monoclinic) and feitnechtite (g form,

hexagonal)

.

Scattering factors

Mn^"*" [International Tables, 1962]

o2- [,Suzuki, 1960]

Scale factor

(integrated intensities) 0.7057 x lo'*

Additional patterns

1. PDF card 12-733 [Thompson, R.M. ,Univ. of British Columbia, Vancouver, British Columbia,

Canada.

]

Reference

Collin, R.L. and Lipscomb, W.N. (1949) . Acta Cryst.

2, 104. Glasser, L.S.D. and Ingram, L. (1968). Acta Cryst.

B24, 1233. International Tables for X-ray Crystallography III

1962, 210. Suzuki, T. (1960). Acta Cryst. 13, 279.

Calculated Pattern (Peak heights)

d(A) / hkl

A = 1.54056 A

5.35 9 0 2 0 16.56

<<.20 loo I 1 0 2 1.16

1

1i 2 Q 25 . 6h

2.610 I 3 0 31 .82

2,67H 29 0 H 0 33.48

2.529 13 0 2 J 35. H6

2,H29 M 1 0 1 36.98

2.366 48 1 1 I 37.96

2«308 1 7 1

<4 0 39.00

2.260 2 2 0 Q 39.50

2.230 2 2 1 0 HO. 42

2.212 7

1I J 11 40.76

2 . 0 0 S

1111 45.12

1 .957 3 n u— 11 46. 36

1 .937 H 1 c U 46.86

1.798 3 I H 50.72

1 .783 2 o n 51.16

9

•> 11

1 51.88

1.735 6 2 U 52.70

1 .693 26 £ 11 54. 12

1 .606 18 I 5 I 57.34

1 .596 7 2, 1 57.70

1 • 3 o u 3 nu 5 9.16

1.515 9 1 61.14

1 .485 1 62.50

1 .t62 H 3 2 0 63.56

11 7 n 64.22

1 t H 3 S t) 0 0 2 64.94

1 . 'OH I 2 0 66.52

I .398 3

» nu 66.86

1 • 358 3 1 1 2 69. 12

1 .3H3 3 n

U

t1 69.98

t . > 1

1

1 . J J J

1i

1 1 7 0.62

1 .326 1 1 ym, 71 ,02

1 .303 1

11 72.50

1 .278 M 1 3 2 74.14

1 •26H 3 0 * £ 75.06

1.262 2 6

11 7Q' 3 .• 2 aO

1 .257 2 3 J

11 75.58

1.218 1

1 u C 78.42

1.215 1 2 0 2 78.72

1.212 2 Q 8 1 78.90

1 « 200 3 3 H 1 79.84

1.157 1 3 6 0 83.50

1.154 3 2 8 0 * 63. 76

1.133 2 I 0 85.62

1 . 106 2 2 2 88.30

1 .078 1 3 7 0 91 .24

I .073 I 3 6 i 91.76

1 .070 2 2 8 1 * 92.06

97
Manganese oxide hydroxide, groutite, alpha MnOOH - continued

t1 (A \ J hkl

A = 1.54056 A

1 . n i o 1 f U 6 1 9 I 9 2.34

1 • 056 1 2 5 2

1 • 05 H 1 2 9 0

\ tOZ'i 1 3 2 2 9 7 . 5 M

1 .020 2 1 7 2 98. 12

1.016 1 4 3 I QT a A A o • o O

1 .006 1 4 5 0

o u o o

T T • »

1 • 004 1 £ 2 1 f1 n ? u 1.003 1 0 10 1 1 U U • ' u 1.001 2

3 3 2 100. &6

.Oct 1

1 1 1 0 1 U 6 • 1 M

• 9'48 1 3 8 1 .933 1

1i

1 3 111 1 u

. 90 I 1 3 6 2 .899 2 2 8 2 1 1 7.90

.890 2 4 1 2 1 19.98

.87 1 4 4 7 1 12 4.42

.869 2

XL nu 11 12 4.96

.866 1 4 3 2 17c A u 1 * b . O T .862 1 3 7 2 126.70

• es8 2 1 5 3 * i Z 7 . o U .856 1 2 3 3 128. 2Q

. 85M 1 2 1 1 I 12 8.78

.852 1 0 1 2 1 129,54

• 850 1 2 9 2 130.10

. 8<(3 I 0 6 3 132.04

.827 1 5 4 1 137.44

.824 1 4 5 2 138.46

.823 1 3 8 2 138.86

Calculated Pattern (Integrated)

d (A) / hkl o X = 1.54056 A

5,35 9 0 2 0 16.56

4.19 1 00 1 1 0 21.16

^ » *i ^ n 3 . T / U

1 1 1 1 1 5& nU 2 5 . 6S

2,809 40 1 3 0 31 .83

2.675 34 0 4 0 33.47

2,529 15 0 2 I 35.46

2,429 5 1 0 1 36.98

11

111 3 7.95

2.307 21 1 4 0 39.00

2,280 2 2 0 0 39,49

2*230 2 2 1 0 40.42

2.212 8 1 2 1 40,76

2.008 O 1 3 1 4 b , 1 2

I .957 3 0 4 1 46,36

1 .937 5 1 5 0 46,86

1 .921 1 2 3 0 47,28

1 .798 4 1 4 1 50.73

1,783 2 0 6 0

C 1 to b 1 . 1 o 1.761 13 2 1 1 5 1.88

1 .735 9 2 4 0 52.71

I .693 38 2 2 1 54.11

1 .606 26 1 5 I 57.33

1,596 oT 2 3 1 3 / • / U

1 .560 5 2 5 0 59.16

1.515 1 3 0 6 1 6 1.13

1,485 2 2 4 1 62.50

1,462 6 3 2 0 63.58

1.449 71 / u O ~ t & 1

1 .435 9 0 0 2 64.93

1 .405 2 2 6 0 66.51

1 .398 4 3 3 0 66.85

1 .358 6 1 1 2 69.13

1.343 H 3 0 1

L. Q Q A O T • T O 1.333 2 3 1 I 70.61

1 .326 J 1 2 2 7 1.02

I .303 1 3 2 1 72.49

1.276 6 1 3 2 74.13

1.26b 5 0 4 2 7 5.05

1,262 2 2 6 1 75.25

1.257 3 3 3 I 75.58

1.219 3 1 4 2 78.41

1.214 1 2 0 2 78.73

1.212 3 Q 8 1 78.90

1 .200 5 3 4 1 79,84

1.16 1 1 2 7 1 83,12

1.157 2 3 6 0 83,50

1.154 3 2 8 0 83.78

1.153 1 1 5 2 83.83

1.138 1 3 5 1 85.23

1.134 4 4 1 0 85.61

98
Manganese oxide hydroxide, groutite, alpha MnOOH - continued

o d (A) / hkl

9 /3 / 1) A = 1.54056 A

1 • 1 1 8 1 0 6 2 87.10

t • 1 06 3 2 4 2 88.30

1 • 086 1 4 3 0 90.37

1 .078 1 3 7 0 91.23

1 .073 2 3 6 1 9 1.77

1 «070 1 2 8 1 92.05

1 .070 1 0 1 0 0 92.09

1 .068 5 I 9 I 92.33

1 .0&6 2 2 5 2 93.65

1.054 2 2 9 0 93.89

I .02S 3 3 2 2 97,55

1 .020 4 1 7 2 98.12

1.016 2 4 3 1 98.65

1 . 006 2 4 5 0 99.92

1 . OOH 1 2 6 2 100.23

1 .003 2 0 1 0 1 100.40

1 tOOl 3 3 3 2 100.55

.979 1

1 1 0 1 103.75

.969 1 2 10 0 105.35

.951 2 1 1

0 108.13

.948 1 3 8 1 108.73

.942 1 0 2 3 109.76

.933 3 1 1 3 111.35

.901 2 3 6 2 117.58

.899 4 2 8 2 1 17.90

.899 2 5 2 0 1 17.92

• 890 2 3 9 1 119.82

.890 5 4 1 2 119.98

.879 1 2 1 3 122.36

.67 1 7 4 7 1 124.40

• 870 5 2 2 3 124.49

.869 2 5 0 J 1 24.80

.866 2 4 3 2 125.64

.862 2 3 7 2 126.71

• 658 1 (j 1 0 2 127.79

.658 6 1 5 3 127,79

. 856 2 2 3 3 128.18

.854 1 2 t 1 1 128.79

• 652 2 1 2 I 129.54

.650 3 2 9 2 130.10

.843 3 0 6 3 132.05

.837 2 3 10 1 1 33.96

C3 5 4 1 137.44

.824 4 4 5 2 138,46

• 823 1 4 9 0 136,62

.823 2 3 6 2 138,87

99
Octahydro-l,3,5,7-tetranitro-l,3,5,7-tetrazocine (alpha HMX) C^HgNgOg

Structure

Orthorhombic, Fdd2 (43) , Z=8. The structure was determined by Cady at al. [1953].

Lattice parameters

a=15.14, b=23.89, c=5.913A [ibid.]

Density

(calculated) 1.839 g/cm^

Thermal parameters

Isotropic: carbon(l) B=2.731, carbon(2) B=2.641,

nitrogen (1) B=2.093, nitrogen (2) B=2.374, nitrogen(3) B=2.992, nitrogen(4) B=2.900, oxygen(l)

B=3.587, oxygen (2) B=4.234, oxygen (3) B=3.003,

oxygen (4) B=3.658, hydrogen (3) =3.60, hydrogens

(1) , (2) , and (4) B=0.0

Atomic positions

Erratum: in Cady et al . [op. cit.], Yjjqj should

be -0.0599 in order to derive the structure fac- tors they give

Polymorphism

There are 4 known polymorphic forms. The alpha

modification described here is stable in the range 103 to 162 °C. [Cady, et al., 1963]

Scattering factors

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

Scale factor

(integrated intensities) 26.64 x lo'*

Reference

Cady, H.H., Larson, A.C., and Cromer, D.T. (1963). Acta Cryst. 16, 617. International Tables for X-ray Crystallography III

(1962) . 202.

Calculated Pattern (Peak heights)

c d (A) / hkl 2e(°}

A = 1.54056 A

6. 39 1 d 2 0 13.84

31 u 4 0 14.82

5.37 lOU 1 1 1 16. bO

t . 53 34 1 3 1 1 9 . b 8 3.79 12 4 0 0 + 23.48

3.61 4b i b 1 + 24.64

3.52 bO 2 6 0 2b. 26

3.46 17 3 3 1 25.74

2 • 986 17 0 8 0 + 29 • 90

2.901 7 1 7 1 30.80

2.A70 11 U 2 2 31.14

2.75f+ 34 0 2 32.48

2.746 23 4 6 0 32.53

2 . 677 b b 1 1 Oo .44

2.550 4 3 7 1 + 3b. 16

2.501 1 2 4 2 35.88

2.469 6 b 2 0 36.36

2.391 2 1 9 1 37.58

2 . 373 8 U 6 2 37.88

2.325 3 o 4 0 + 38.70

2.287 lb 4 2 2 39.36

2.281 a 2 10 0 39.48

2.265 3 2 6 2 39.76

2.183 4 3 9 1 41.32

2. 170 3 4 4 2 41. b8

2.115 1 b 7 1 42.72

2 . 024 1 7 1 1 44.74

2.021 Z 1 1

1 44.82

1 . 991 1 U 12 0 4d » bii

1 .968 1 7 3 1 46.08

1 .948 3 i 1 3 46.58

1 .P26 2 2 12 0 47. 16

1 .898 2 1 3 3 47.38

1 . 892 2 b 9 1 48 . 06

1 .809 1 1 5 3 50.40

1.804 1 a 4 0 50. b4

1.743 1 1 13 1 52.44

1.714 i 3 5 3 53.42

1 .691 1 b 11 1 54 . 18

1 .658 1 3 13 1 bb.38

1.614 3 2 12 2 + 57.02

1 .580 1 a 2 2 58.36

1 .540 2 6 4 2 60 . 02

1.484 1 7 11 1 62.56

100
Octahydro-l,3,5,7-tetranitro-l,3,5,7-tetrazocine (alpha HMX) C,H„N„0„ - continued

4 0 0 0

Calculated Pattern (Integrated)

c a (A)

.... r

1 nkl 2dC)

A = 1.54056 A

6. 39 1 eL Z Q 13.84

5. P7 30 U 4 0 14.82

5. ^7 100 1 1 1 16.50

^ . S3 3t) 13 1 19. 58

3.79 4 3 11 23.45

3.78 10 4 0 0 23.48

3. (SI 46 1 5 1 24.65

3.61 3 4 2 0 24.65

3.52 56 2 6 0 25.25

3.46 13 3 3 1 25. 74

2 . P93 4 3 b 1 29.83

2.Q86 IH 0 8 0 29.90

2.901 d i 7 1 30.80

2 . 870 13 0 2 2 31.14

2.754 40 2 0 2 32. 48

2 . 743 d 4 6 0 32.61

2.684 1 2 2 2 33.36

2.678 5 b 1 1 33.43

2. 553 1 b 3 1 35.12

2.551 4 3 7 1 35. 16

2.501 1 2 4 2 3b. 88

2 . 469 7 D 2 0 36. 36

2.391 3 1 9 1 37.58

2.374 10 0 0 2 37.87

2.347 4 b 5 1 33. 31

2 . 344 1 4 8 0 38.36

2.324 D 4 0 38.71

2.287 17 4 2 2 39.37

2.278 3 2 10 0 39.52

2.265 3 2 6 2 39. 76

2 . 1 83 5 3 9 1 41 .32

2.171 14. 4 4 2 41 .57

2.115 1 b 7 1 42.71

2. 024 1 7 11 44.74

2.020 1 ill 1 44 . 82

1 . <=>91 2 .0 12 0 45. 53

1 . 968 1 7 3 1 46. 08

1 .948 4 1 1 3 46.58

1.925 2 2 12 0 47. 17

1 . 898 2 13 3 47.88

1 . 391 2 b 9 1 48. 07

1.809 1 15 3 b0.40

1.804 1 d 4 0 50.55

11 H i ^ U

1 J i • 0 J

1 .743 1 1 13 1 52.45

1 .714 2 5 5 3 53.42

1 .691 1 b 11 1 54. 19

1 .658 1 3 13 1 55.38

1 .648 1 b 1 3 bb. 73

1.615 2 D 8 2 b6.99

d (A) / hkl

0 a /

A = 1.54056 A

1.614 1 9 1 1 57. UO 1.613 2 2 12 2 b7. 03

1.586 1 9 3 1 58. 13

1 . 580 1 6 2 2 58 . 36

1 .540 3 8 4 2 60.02

1.518 1 b 13 1 0O.97

1 .484 1 7 11 1 62.56

1 .440 1 2 4 64.66

1 . 377 1 4 0 4 68. 03

1 . 320 1 3 17 1 71 .42

101
Octahydro-l,3,5,7-tetranitro-l,3,5,7-tetrazocine (beta HMX) C,H„N,0,

4 o 0 I

Structure

Monoclinic, P2j/n (14), Z-2. The structure was determined first by Eiland and Pepinsky [1955]

Cady, Larson, and Cromer[1963] used Eiland's and

Pepinsky 's data and did a least squares refine- ment with anisotropic temperature factors, but

did not determine the hydrogen positions. Choi

and Boutin [1970] collected new 3-dimensional

data from neutron diffraction analysis and re- fined parameters for all atoms including hydrogen .

Lattice parameters

a=6.54, b=11.05,c=7.37A, 3=102 . 8 [Eiland and Pepinsky, 1955]

Density

(calculated) i.89 g/ cm Thermal parameters

Isotropic : hydrogen (1) :B=2 .892 ;hydrogen (2) 3=2 .726 hydrogenO) :B=2.790;hydrogen(4) B=3.686[Choi and

Boutin, 1970] . Nitrogen (1) :B=1 . 616 ; nitrogen{2):

B=l. 468,-nitrogen (3) : B=l . 361 ,-nitrogen (4) :B=1.676 oxygen (1) :B=2. 282; oxygen (2) :B=2 . 769 ; oxygen(3):

B=3.063; oxygen{4): 8=2.523; carbond) B=1.294;

carbon{2) B=1.600.

Atomic positions

Choi and Boutin [1970]

Polymorphism

There are 4 known polymorphic forms. The beta

modification described here is the stable form

at room temperature [Cady et al . , 1963].

Scattering factors

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

Scale factor

(Integrated intensities) 1.303 x lo'* Additional patterns

1. PDF card 3-0225 [Soldate and Noyes, 1947]

Reference

Cady, H.H., Larson, A.C. , and Cromer, D.T. (1963). Acta Cryst. 16, 617. Choi, C.S. and Boutin, H.P. (1970) . Acta Cryst.

B26, 1235. Eiland, P.F. and Pepinsky, R. (1955) . Z. Krist. 106,

18. International Tables for X-ray Crystallography III

(1962) , pg. 202. Soldate, A.M. and Noyes, R.M. (1947). Anal. Chem.

19, 442. ,02

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

6.02 39 C 1 1 14.70

5.52 40 11

11 U 16.04

5 .40 y - 11 u i. 16. 40

4.85 1

— 11

1111 18. 26

4.32 100 11 U 1 20. 56

4.02 8 1 1 1 22.08

3.86 53 _ 1I Cp 11 23.00

3 , CQ 11 n U 9c. 24. 76

3.42 7

nu11 26.06

3.40 23 11 c.

11 26. 18 3.32 9 -1 1 2 26.84

3.28 28 fi a

z> 11 27.18

3.19 1

i. _) nU 27.96

3.06 13 _ oc

1111 29.12

3.04 6 -

L 3O

11 29.32

3.01 33 c 2 2 29.64

2.94 4 c 30.34

2 . 80 7 7

1111 31.92

2.76 7

rV. At u 32. 38

2.70 3 c 0U

•) c. 33.14

2.62 1 2 1 1 34.16

2.57 1 u

3

D 9 34. 86

2.53 A

*T

1 AH u 35.38

2.46 2 1 A

1 36.50

2.43 7 _ 9 o

c. 9 37.02

2.41 8 2 3 0 + 37.26

2.26 3

11 3 9 39.78

2.22 1 1 T

c. 3 40.56

2.197 2 u

"3 41.04

2.190 8 L

9c. 41.18

2.178 4 -2 3 2 I- 41.42

2.158 2 c. u

9 41.82

2.133 */. — 1 1 4 2.34

2.119 2 c 1

•3 + 42.64

2.113 2

r

L

11 42.76

2.088 5 2 4 0 43.30

2.027 1

"3 44.68

2.010 D c. c. 9 + 45.06

1 .984 2

-3o C U 45.70

1 .958 2 1 d.

-3 46.3 2 1.926 2

a 0 1 47.16

1.913 1 _ 3 2 2 47.50

1 flQ 7 c 3 1 1 1.883 1 0 5 2 48.30

1.872 2 -3 3 1 48.60

1 .862 3 2 3 2 + 48.86

1.842 1 0 6 0 49.44

1.817 2 -2 5 1 50.18

1.810 1 C 4 3 50.38

1.801 4

_ 3 0 3 50.64
Octahydro-l,3,5,7-tetranitro-l,3,5,7-tetrazocine (beta HMX) C^HgNgOj - continued

d (A) / hkl

X = 1.54056 A

1 7Q A t pu n 1.769 1 1 6 0 51.62

1.739 1 -2 0 52.58

1.710 1 2 5 1 53.54

1.685 1 3 4 0 54.42

L » \J \J ~ C.

1X 3 54.96

1.659 1 -2 2 55.34

1.627 I -1 6 2 56.50

1.615 1 0 3 56.98

1.59A 1 -A 0 2 57.78

1.578 1 -A 1 2 58.44

1.57 3 1 -2 3 4 58.64

1.550 3 1 6 2 + 59.60

1.521 1 2 6 1 60. 84

1.467 1 -1 6 3 63.34

Calculated Pattern (Integrated)

d (A) / hkl

2d('')

0 A = 1.54056 A

O •ur. no u 1

11 14 . 69

5 . 52 14 y 2 0 16.03

5 . 52 24 i Q 16 .03

5 . (4.0 I -i 0 X 1 • ^9 4.R5 11 -1 1 1 18.26

14 , 32 100 1 0 1 ? n . s 5 tf.02 9 1 1 1 ^2.09

3. «6 57 -i 2 1 23.00

3.59 1 0 Q 2 24.76

3.U2 6 U 1 2 26.05

3.tt0 24 1 2 1 26. 17

3.32 lU -1 1 2 26.85

3.28 30 0 6 1 27. 18

3.19 8 1 3 0 27.95

3.19 5 2 0 0 27.96

3.06 lU -2 1 1 29.12

3.06 4 2 1 0 29.13

3.04 b -1 3 1 29.32

3.01 38 0 2 2 29.63

2.94 5 -1 2 2 30.34

2. BO 92 1 3 1 31.91

2.76 t3 0 4 0 32.38

2.76 2 2 2 0 32.39

2.70 4 -2 0 2 33.14

2.62 1 2 1 1 34.15

2.57 1 0 3 2 34.85

2.53 4 1 4 0 35.38

2.46 2 -1 4 1 36.50

2.43 2 -1 U 3 37.01

2.43

j 7 -z 2 2 37. Ul

I 2.41 1 -2 3 1 37.27

2.41

1 9 3 0 37.27

a (A) I hkl

A = 1.54056 A

2.26 4

1X C. 39.79

2.22 1 -1 2 3 40. b6

2. 19B 2 J 2 3 41.03

? . 1 QO LlJ u il

c. 41.18

2. 17B 4 £1 0c. 41.42

2. 178 1 C.

-z

J. 41.43

2. 159 2 2 0 2 41.81

2.133 5 -3 1 1 42.34

1X 1 0 2.119 1

11 <i 42.64

2.112 1 u

1

i. 42.77

2.088 i -2 4 1 43.30

2.088 4 2 4 0 43.30

0 n 0 7 1 -1 3 3 2.011 4 2 2 2 45.05

2.008 2 0 3 3 45. 11

1 .P84 3 2 0 45.70

1 .959 2 1 2 3 46.32

1 . 925 2 3 0 1 4 7.17

1.913 1 -3 2 2 47.50

1 .897 3 3 1 1 47.92

1 .882 1 U 5 2 48.31

1 .872 3 -3 3 1 48.59

1 . '1 0 0 1 -2 3 3

4 8.85

1 .062 3 2 3 2 48.86

1 . 842 2 U 6 0 49.45

1.816 i -2 5 1 b0.18

1.810 1 U 4 3 bO.38

1 . i^n 1 I . • U i. 5 -3 0 3 50.65

1 .797 2 0 0 4 50.77

1 .769 2 1 6 0 51.61

1 .743 1 -1 6 1 52.45

1 . 739 1 -2 0 4 52.58

1 2 b 1 53 . 54

1.685 1 4 0 54.42

1 .669 3 1 4 3 54.97

1.659 i -2 2 4 55.33

1 .628 2 -i 6 2 56.49

1.615 1 0 3 4 56 . 98

1 .594 1 -4 0 2 57.78

1 .578 1 -4 1 2 58.43

1 .573 1 -2 3 4 58.65

1.550 3 1 6 2 59.60

1 c: n 2 -3 b 1 b9 .61

1 .522 1 2 6 1 b0.d3

1 .467 2 -i 6 3 63.34

1 .463 i -4 3 2 63. b3

1 .U52 1 b 1 64.09

1 .401 2 2 6 2 06.70

1 . 354 1 -3 4 4 n9.37

103
Potassium zinc bromide hydrate, KZnBrj-ZH^O

Structure

Orthorhombic, P2j2^2^ (19), Z=4. The structure

was determined by Holinski [1967] .

Lattice parameters

a=9. 327(2), b=13. 067(4), c=6.786(2)A [ibid]

Density

(calculated) 3.053 g/cm^

Thermal parameters

Isotropic: bromine(l): B=2.86; bromine (2) :B=2 .97 bromine (3) :B=2 .86 ; zinc : B=2 . 28 ; potassium:B=3 . 51 water(l): B=2.58; water(2): B=3.31.

Atomic positions

To conform to the symmetry arrangements used in the International Tables I [1952] ,the values for

the X parameters were replaced by -x. The value

for X should be -0.0129 in order to derive

structure^ factors given by Holinski [op. cit . ]

Scattering factors

0°, k"*", Zn2+ [International Tables, 1952] Br" [Cromer and Waber, 1965]

Scale factor

(integrated intensities) 12.89 x lo'*

Reference

Cromer, D.T. and Waber, J.T. (1965). Acta Cryst.

18, 104. Holinski, R. (1967). Dissertation , Technischen Hochschule, 3392 Clausthal-Zellerfeld, W. Germany.

Calculated Pattern (Peak heights)

o

rl /A 1 a (A) I UK I 26(1 „ A = 1.54056 A

7.58 6 1 1 0 11.66

6.53 18 C 2 0 13.54

6.C2 14 C 1 1 14.70

5 . 49 4 7 1 0 1 16.14

5.35 11 1 2 0 16.56

5.06 13 1 1 1 17. 52

A. 706 21 c 2 1 18.84

4.3<52 1 2 1 0 20.20

4 1 2 1 3.844 32 2 0 1 23.12

3.795 2 2 2 0 23.42

3.687 5 2 1 1 24.12

3.666 4 C 3 1 24.26

Q All 6 3 1 3 1 <:o . lU

3.312 5 2 2 1 26.90

3.283 13 C 1 2 27.14

3.184 100 1 0 2 + 28.00

3.097 5 1 1 2 28. 80

3.089 3 1 4 0 28.88

3.023 2 3 1 0 29.52

2.944 1 0 4 1 30. 34

2.882 48 2 3 1 31.00

2.826 28 3 0 1 31.64

^ » t b i 2 i 1 1

"2 0 O Q 2.743 1 2 0 2 32.62

2.685 7 2 1 2 3 3.34

2. bib 5 2 4 0 33.46

2.595 2 3 2 1 34.54

2.573 1

1 3 2 34 .84

2.489 3 2 4 1 36.06

2.371 4 3 3 1 37.92

2.360 1 1 5 1 38.10

2.321 3 2 3 2 38.76

2.292 3 3 0 2 3 9.28

2.285 2 1 4 2 39.40

2.252 2 3 4 0 40.00

2.205 6 4 0 1 40.90

2.198 5 1 0 3 41.02

2.178 20 C 6 0 + 41.42

2.171 12 1 1 3 41.56

2.161 3 2 5 1 + 41.76

2.138 2 3 4 1 + 42.24

2.083 1 1 2 3 43.40

2.071 1 C 5 2 43.68

2.055 10 4 3 0 44.02

2.035 10 2 0 3 44.48

2.028 30 3 3 2 44.64

2.024 20 1 6 1 * 44.74

2.008 4 0 3 3 + 45.12

2.002 3 3 5 0 45.26

104
Potassium zinc bromide hydrate, KZnBrj-ZH^O - continued o d (A) / hkl A = 1.54056 A

1.961 8 4 3 1 46. 10 1 .963 5 1 3 3 46.22 1 .9A3 3 2 2 3 46.70

1.919 1 5 1 47.34

1.901 1 4 1 2 47.80

1.895 6 2 6 1 + 47.98 1 . 84A 1 1 2 3 3 + 49 . 38

1.833 1 0 6 2 49.70

1.828 2 4 4 1 + 49.84

1.811 1 3 1 3 50.34

1.798 14 1 6 2 + 50.72

1.767 2 1 7 1 51.68

1.758 1 4 3 2 51.96 1 .7A0 1 4 5 0 52.56 1 .73^ 2 5 2 1 52.74

1.725 7 3 6 1 + 53.04 1 .697 5 C C 4 54.00

1.686 2 4 5 1 + 54.38

1.682 2 C 1 4 54 . 50 1 . 669 1 1 0 4 54.98

1.663 11 5 3 1 55.20

1.658 6 4 4 2 + 55.38

1.635 2 C 7 2 + 56.20 1 . 62 A 3 4 0 3 56.64

1.611 1 1 7 2 57.14

1.609 1 1 8 0 57.20 1 .606 1 2 5 3 57.32

1.588 1 0 8 1 58.04

1.579 1 3 6 2 58 .40 1 .575 2 5 4 1 + 58.54

1.566 1 1 8 1 58.94

1.559 1 1 3 4 59.24

1.555 3 6 0 0 59 .40 1 . 549 3 4 6 1 + 59.62 1 .530 1 5 3 2 60.44

1.521 3 4 3 3 60.84

1.518 2 c 5 0 61.00 1 .497 3 2 3 4 + 61.92

1.487 3 2 6 3 62.40

1.462 1 5 4 2 63.60

1.454 1 4 4 3 + 63.98

1.431 1 6

•3 1 + 65.12

1.423 1 0 5 4 65.54 1 .409 1 3

•3 4 66.28 1 .404 2 1 9 1 + 66.56

1.386 2 2 9 0 + 67. 50

1.367 2 5 3 3 68.62

1.358 1 2 9 1 69.10

1.355 1 3 4 4 69.30

1.338 3 C 6 4 70.28

Calculated Pattern (Integrated) r A = 1.54036

A

7.59 1 1 0 1 1 .65

6.53 22

C 2 c 13.54

6.02 17 0 1 1 14.70 5 .49 59 1 0 1 16.14

5.35 1 4 1 2 0 16.55

*= .06 1 6 1 1 I 17.51

4.707 27 c 2 1 13.84

4.392 1 2 1 0 20 .20

4.202 5 1 2 1 21.13

3.843 45 2 0 1 23.12

3. 796 1 2 2 0 23.42

3.687 6 2 1 1 24.12

3.666 5 0 3 1 24. 26 3.412 91 1 3 1 26.10

3.393 4 c 0 2 26.24

3.313 6 2 2 1 26.89

3.284 1 9 0 1 2 27.13

3.189 100 1 0 2 27 .96

3.183 87 2 0 o o n 1 <1 o . U 1 3.098 7 1 1 2 28 .80

3.083 1 1 4 0 28.94

3.025 3 3 1 0 29 .51

2.943 2 0 4 1 30.34

2.882 75 2 1 31.01

2.866 3 1 2 2 31.19 2 . 826 46 3 0 1 31.63

2.763 2 3 1 1 32.38

2.744 2 2 0 2 32.61

2.685 10 2 1 2 3 3.34

2.676 4 2 4 0 33 .46 2 .594 3 3 2 1 34.55

2.573 22 1 3 2 34.84

2.530 1 2 2 2 35.46

2.489 5 2 4 1 3 6.05

2.371 6 3 3 1 37.92

2.359 2 1 5 1 38. 11 2.321 4 2 3 2 38.76

2.292 4 3 0 2 39.27

2.282 1 1 4 2 39 . 46

2.252 3 3 4 0 40 .00

2.229 1 0 1 3 40.44 2 .20 5 1 0 4 0 1 40 .89

2.198 2 1 0 3 41.02

2.178 34

C 6 0 41.^3

2.174 1 4 1 1 41 .49

2.168 1 1 1 3 41.63

2.163 1 3 2 2 41.72

2.161 3 2 5 1 41 .76

2.138 1 0 2 3 42.24

2.137 3 3 4 1 42 .25

105
Potassium zinc bromide iiydrate, KZnBr^'ZH^O - continued

rl /A 1 1 hkl

A = 1.54056 A

2.089 1 4 2 1 43.27

2.083 2 1 2 3 43 . 39

2.070 1 0 5 2 43.68

2.056 1 7 4 3 0 44.01

2.035 1 3 2 0 3 44 . 48

2 .028 48 3 3 2 44.63

2.024 6 1 6

1 44.73

2.021 1 1 5 2 44 . 80

2.011 2 2 1 45.04

2 .007 6 0

5

3 45.13

2.001 1 3 5 0 45 .29

1 .967 1 3 4 3 1 46 . 10

1.963 2

1 3 3 46. 22 1.943 6 2 2 3 A6 .71

1.919 2 3 5 1 47.33

1.901 2 4 1 2 47.80

1.898 1 4 4 0 47.89

1 .895 8 2 6 1 47.97

1 . 892 6 2 5 2 48 .04

1.876 1 3 4 2 48.47

1 .847 1 5 1 0 49. 31

1 . 84 A 1 9 2 3 3 49 . 39

1.833 i_ 0 6 2 49 . 70

1.830 1 1 7 0 49 .77

1.829 1 0 3 49.81

1.828 2 4 4 1 49.85

1.811 1 1 3 50 . 33

1.800 2 c 7 1 50 .68

1 . 799 4 0 1 50 .71

1.798 22 1 6 2 50 .72

1 .767 3 1 7 1 51.68

1.758 1 4 3 2 51 .97

1 .740 1 4 5 0 52 . 56

1.734 2 2 1 52 . 74

1.727 5 2 4 3 52 .96

1.725 11 3 6 1 53.04

1.723 3 3 5 2 53.10

1 .706 1 2 6 2 5 3 . 69

1 .697 10 0 0 4 54.01

1 .686 1 3 3 3 54 . 36

1.685 1 4 5 1 5 4. 39 1.682 1 0 1 4 54 . 50

1.669 2 1 0 4 54.97

1.662 21 5 3 1 55 .20

1.656 1 4 4 2 5 5.43

1 .656 1 1

1 4 55.45

1 .636 •a 0 7 2 56.19

1 .635 1 5 0 2 56.23

1.633 1 0 8 0 56.27

1 .624 6 4 0 3 56 .65

d (A)

r/ hkl 2(9r^

A = 1.54056 A

1.61 1 1 1 7 2 57. 13

1 .60Q 1 1 8 0 57.21

1 .606 1 2 5 3 57.33

1.588 2 C 8 1 58.03

1 .579 2 3 6 2 58.40

1 .576 1 4 2 3 5 8.53

1.576 2 5 4 1 58.53

1.565 1 1 8 1 58.95

1.559 1 1 3 4 59 . 24

1.554 ' 6 0 0 59.41

1.550 3 4 6 1 59 .62

1 .549 1 2 2 4 59.65

1 .548 2 4 5 2 59 .67

1 .547 1 1 6 3 59.72

1.530 2 5 3 2 60 .44

1.521 6 3 3 60.84

1.518 1 5 5 0 60.97

1 .499 2 3 5 3 61 .86

1 .497 6 2 3 4 61.93

1 .487 6 2 6 3 6 2 .40

1.462 2 5 4 2 63.60

1.454 1 4 4 3 63.98

1.454 1 1 8 2 63.99

1 .433 1 2 4 4 65 .04

1.431 2 6 3 1 65.13

1.423 1 0 5 4 65.55

1 .409 2 3 3 4 66.27

1 .404 2 1 9 1 66.57

1 .403 1 2 8 2 66 . 57

1.387 2 5 6 1 67 .48

1 .386 2 2 9 0 67.51

1.376 1 2 7 3 68 . 10

1 . 367 3 5 3 3 68.62

1.358 3 2 9 1 69 . 10

1 .355 2 3 4 4 69.28

1.343 1 1 0 5 69.99

1.338 6 0 6 4 70 . 28

1.325 1 1 6 4 71 . 10 1.311 1 1 8 3 71.96

1 .30 8 3 4 3 4 72.13

1.307 1 7 0 1 72. 19

1 .302 3 4 6 3 72 .56

1.283 3 1 3 5 73.76

1 .2739 1 2 8 3 74 .41 1.2652 3 6 6 0 75.01

1.2485 1 2 3 5 76. 19 1.2438 2 3 0 5 76.53

1 .2402 5 7 0 2 76 .79

1.2325 1 4 9 0 77.36

1.2291 3 6 3 3 77 .62
Potassium zinc iodide liydrate, KZnlj-ZH^O

Structure

Orthorhoinbic, P2i2i2i (19), Z=4. The structure

was determined by Holinski [private comm. ,1973]

Lattice parameters

a=9. 950(3), b=13. 727(4), c=7 . 072 (2) A; published

value: b=13.726 [ibid]

Density

(calculated) 3.584 g/cm'^ Thermal parameters

Isotropic [Holinski, op. cit.]

Scattering factors

0°, k"*", Zn^"*" [International Tables, 1962]

I~ [Cromer and Waber, 1965]

Scale factor

(integrated intensities) 36.27 x 10**

Reference

Cromer, D.T. and Waber, J.T. (1965) . Acta Cryst.

18, 104. Holinski, R. , Dissertation, 1967; Technischen Hochschule, 3392 Clausthal-Zellerfeld, W. Germany.

International Tables for X-ray Crystallography ,111

1962, pgs. 202,204.

Calculated Pattern (Peak heights)

d (A) / hkl

26C)

A = 1.54056

8.05 4 1 1 0 10.98

6.86 10 \j C. U 12.90

6.28 o

r\

\J 1 1 5.76 61 1 U

11 15.36

5.65 7

11

"5 U 15.68

5.31 8 1 1 1 16.68

6 c. U U 17,82

*t • V ^ H

1 ik 1 *t n C 1 1L flO m no\J\J A. 414 2

11 c. 1 20.10

4.070 46 nu 1 21.82

3.900 4 2 1 1 22.78

3.841 18 c\j a

X 23.14

2 . D 84 inn 11

1 t *T • O ^ 3.537 7 c VJ o

£. 25.16

3.501 3 c o

c. 1X 25.42

3.424 9 0 1 2 26.00

3.368 79 C 3 nU 26.44

11 nu ^? AD . 7^f *T 3.238 2 1 11 c. 27.52

3.225 3

a 1

J. 27.64

3.087 2 0 4 1 28.90

3.040 45 c 3

X 29.36

3 .004 *T D _J n 1 4. X T 7Q 7 ? 2.934 2

3

J

1X1X 30.44

2.882 1 c. nU c 31.00

2.820 6 2 1 2 + 31.70

2.751 1 3

c. 1I 32.52

2 .693 0 1

<- X 1

"3

.5 C. 2.623 2 C ** 11 34.16

2.510 4

3

D a

1 35.74

2.439 4 2 3 2 36.82

2.419 1 u 37.14

2.385 1

a A 0

a 7 AO 0 ( . O 0 2.347 9 H u

11 38.32

2.287 25 o U 39.36

2.260 2 3 4 1 39.86

2.220 1 X 40.60

2.185 1 Q 1 O

a U AT*fr 7 Q i • ^ O 2.179 11 11 a 41.40

2.139 41 a C 42.22

2.132 27 2 0 3 42. 36

2.126 14 1 6 1 42.48

2.105 2 2 1 3 42.92

2.095 8 C 3 3 43.14

2.088 9 4 3 1 43.30

2.051 3 1 3 3 44. 12 2.034 2 2 2 3 44.50

2.027 1 3 5 1 44,68

1.994 8 2 6 1 45,44

1.989 6 2 5 2 45.58

A

107
Potassium zinc iodide hydrate, KZnlj-ZH^O - continued

d (A) / A = 1/ •O'tUoO ^AH'^f,

A

1.931 16 2 3 3 47.02

1.921 4 3 0 3 + 47.28

1.916 5 5 0 1 47.42

1.886 19 1 o 48.22 11 •

flO ^JQ7 1 4 48.96

1.857 1 1 1 1 49.0 2 1.845 1 5 2 1 49.36 1 .820 12 3 6 1 50.08

1.815 7 3 c 2 50.22 1 • o 1 

2 3 50 . 36

1.784 1 *( c5 1 51.16

1.767 20 5 3 1 51.68

1.741 2 1 0 4 52.52

1.734 2 c u i 52.74 11 • 71r ^ i ? 2 U ( i. 53.38

1.711 7

/. (J 53.52

1.673 1 5 4 1 54.84

1.668 1 0 8 1 55.02

1.658 4 6 0 0 55.36 1 A "3 fl

I, •O DO 4 4 6 1 56.10 1 .627 2 1 4 56. 52

1.622 4 5 3 2 + 56.72

1.602 4 4 3 3 57.46

1.574 1 5 3 58.60 1 • Do 13 5 2 3 4 58.96

1.559 6 2 6 3 59.22

1.548 1 C 4 2 59.68

1.523 3 6 3 1 60.78 1 .476 2 3 4 62.90 1 A "7 C 3 1 9 1 62.98

1.471 3 3 6 3 63.16 1 .469 2 5 6 1 63.26

1.458 2 2 9 0 63. 78 1 .443 2 - 3 64.52 2 2 9 1 6 5.28

1.399 4 C 6 4 + 66.82

1.386 1 1 9 2 67. 50

1.385 2 1 6 4 67.56

1.382 2 6 2 67.74 1 ^ 7 C 4 4 3 4 68.16 1 .370 5 4 6 3 68.40

1.3426 3 6 6 0 70.02

1.3393 4 1 3 5 70.22

1.3330 1

"7f i 1 70.60

1.3187 3 7 0 2 71.48

1.3005 5 6 3 3 + 72.64

1.2901 3 3 9 2 73.32

1.2805 1 C 9 3 73.96

1.2787 1 4 9 1 74.08

1.2401 2 2 9 3 76.80

Calculated Pattern (Integrated)

d(A) / 200 X = 1.54056 3 1 1 0 10.97

6.86 fl c 2 0 12 .89

6.29 5 0 1 1 14.08 - • f o 52 1 0 1

-J • O I? 5 1 2 0 15.67 7 1 1 1 16.67

4.975 5 2 0 0 17.81

4.925 1 2 0 2 1 18 .00

*1 • + 1 *T 2 1 2 1 20.10 L OA a 45 2 0 1 21.82 — • 7 U i 3 2 1 1 2 2.78 3 .842 17 0 3 1 23.13

3.584 100 1 3 1 24.82 - • -> J O 6 0 0 2 2 5.16 ^ . ~ u u 2 2 2 1 2 5.43 • H c H 7 0 1 2 26 . 00

3.368 70 2 3 0 26.44

3.332 88 1 0 2 26.73 2 1 2 27.53 2 3 1 0 27.65 - • n Q 7 U o ' 1 0 4 1 2 8.89

3.041 49 2 3 1 29.35

3.003 49 3 0 1 29.73 0 Q Q 7 1 1 2 2 29.78 Q ^ 1 3 1 1 30.45

"5 0 0 9 • O £1 1 2 0 2 31.00

2.825 2 2 4 0 31.65

2.821 5 2 1 2 31 .70 ^ 7 In 1 1 3 2 1 3 2.52 6 m D V ^ 2 2 1 3 2 2 2 4 1 J *t . i J 2.511 4 3 3 1 35 .74

2.439 5 2 3 2 36.83 1 3 0 2 D • J O 5 a 4 0 3 7.69

<: . 3h f 1 

4 0 1 3 O . 3 J 2 .294 2 1 0 3 39.24

2.288 29 0 6 0 39 .35 d • d. { O 1 2 5 1 39 . 57 o o i n / • «i o U 1 3 4 1 39.86 o o n <i • ^: d 0 4 2 1 2 1 4 3 0 41.28

2.176 1 1 2 3 41.47

2.139 ^8 3 3 2 42.22

2.130 14 2 0 3 42.40

2.126 7 1 6 1 42.47

2.105 1 2 1 3 42.93

2.0Q6 9 0 3 3 43.13

2.088

R 4 3 1 43.30

2.051 1 1 3 3 44.13

108
Potassium zinc iodide hydrate, KZnlj'ZH^O - continued

o d (A) / hkl

A = 1.54056 A

2.035 2 c. C. 44.49

2.026 1 _) 1 44.69

1.99A 9 2 6 1 45 .44

1.988 3 2 5 2 45.60

1.937 1

1X 46 .86

1.931 19 c

-5 47.01

1 .921 2 U

2 47.27

1.921 1 0 6 2 47.23

1.916 4 5 0 1 47 .42

1.890 1 u

7f i 48.11

1 .886 25 1 D 48 .21

1.859 1 AH

Q n

c. 48.96

1.857 1 1 7 1 49.03

1 .845 1 5 2 1 49.35

1 .820 15 2 c 1 50 .08

1.815 1 D

c

I? £. 50.22

1.810 2 C. *+A -1D 50.38

1.784 1 4 5 1 51.17

1.768 9 0 0 4 51 .66

1.767 1 8

c a 1 51 .69

1.741 2

11 U

A*+ 52.53

1.734 2

c; U

9 52.74

1.715 1 0 7 2 53.38

1.711 8 A 0 3 53.51

1.673 1 c

-) A 1 54.84

1.667 1 U

QO 1 55.02

1 .658 5 O U 55.35

1.638 4 4 6 1 56.10

1.627 2 1 3 4 56.52

1.622 ^

a 56.72

1.620 1 1 o

•a 56.79

1 .603 5

A*t

:i -J 57.45

1.574 1 3 5 3 58.59

1.565 7 2 3 4 58.95

1.559 8 c. c

a 59.22

1.548 1 !3 A •5

£. 59.69

1.523 3 C

•11 60.78

1 .477 2 3 3 4 62.83

1.474 4 1 9 1 62.99

1.471 1

Q c "a 63.14

1.469 3

C

-3 O 1 63.26

1.458 3

•5C c U 63.77

1 .443 2 5 3 3 64.52

1.428 3 2 9 1 65.28

1 .400 1 1 0 5 66.74

1.399 6 0 6 4 66.82

1.387 1 1 9 2 67.48

1.385 2 1 6 4 67.56

1 .382 2 5 6 2 67.75

1.375 5 4 3 4 68.17

d (A) / hkl P 6/")

A = 1.54056 A

1 .370 5 6 3 68.41

1 .3427 4 6 6 0 70 .01

1 .3390 4 1 3 5 70.24

1.3331 1 7 3 1 70.59

1 .31 89 5 7 0 2 71 .47

1 .3010 3 3 0 5 72.61

1.3004 4 6 3 72.65

1 .3003 2 4 9 0 72.66

1 .2902 5 3 9 2 73.32

1 .2806 1 C 9

3 73.96

1 .2788 1 ^ 1 74.07

1 .2401 2 2 9 3 76.80

1.2095 2 6 0 4 79.11

] .2002 1 8 3 C 79.85

1 .19^4 1

1 6 5 80.32

1 .1932 3 5 9 1 80.41

109
Sodium D-tartrate hydrate, (CHOH-CO^Nal^'ZH^O

Structure

Orthorhoitibic , P2i2i2i (19) , Z=4. The structure

was determined by Ambady and Kartha [1968]

Lattice parameters

a=ll. 460(5), b=14. 670(5), c=4.959(3)A [ibid.]

Density

(calculated) 1.833 g/cm^

Thermal parameters

Anisotropic [ibid.]

Scattering factors

H°, C°, 0°, Na"*" [International Tables, 1962]

Scale factors

(integrated intensities) 2.400 x 10**

Reference

Ambady.G.K. and Kartha, G. (1958). Acta Cryst. B24

,

1540. International Tables for X-ray Crystallography III

(1962), 202.

Calculated Pattern (Peak heights)

d (A) / hkl

A = J. 54056 A

9.02 1 00 I 1 0 9 . 80

6.171 10 1 2 0 14.34

5,727 29 2 0 0 Ih.'ib

M ,696 25 0 1 I 18.88

•,548 1 H 1 0 I 19.50

. 498 22 1 3 0 19.72

3.867 6 1 2 1 22.98

3.720 2 2 3 0 23 . 9Q

3.666 0 4 0 24.26

3.633 35 2 1 1 24.48

d (A) / hkl

A = 1.54056 A

3 . 482 22 0 3 1 2S . 56

3,383 4 3 2 0 2 6.28

3.331 22 1 3 1 26.74

3.069 1 2 4 0 28,88

3.009 2 3 3 0 29.66

2.965 1 8 3 1 1 30.12

2.864 20 4 0 0 3 1,20

2.857 25 1 4 1 3 1.28

2.798 49 3 2 I 31.96

2.668 8 4 2 0 33.56

2.645 4 3 4 0 33.86

2.621 I 4 2 4 1 3 4.18

2.614 1 1 2 5 0 34,28

2.573 8 3 3 I 34.84

2 .525 2 0 5 1 35,52

2.481 28 4 0 I 36,18

2.473 1 8 4 3 0 36.30

2.466 1 2 1 s 1 36.40

2.445 5 4 1 1 * 36.72

2.424 4 1 0 2 37.06

2.391 4 1 6 0 37.58

2.349 5 4 2 1 38.28

2.334 1 4 1 38,54

2.327 3 3 5 0 3 8,66

2.311 22 2 5 1 38.94

2.304 1 3 1 2 2 39,06

2.264 1 5 1 0 3 9.78

2.258 3 4 4 0 39.90

2.249 6 2 6 0 40.06

2,212 1 0 3 2 40.76

2.187 3 5 2 0 Hi .24

2.173 5 2 2 2 4 1.52

2.154 9 1 6 I 4 1.90

2.106 1 3 S 1 42.90

2.080 I I nu 43.48

2,062 10 •» 43.88

2.054 1 1 — 1^ 1I 44.04

2 . 050 6 4 5 0 44.14

2,022 1 1 4 2 44.78

2.001 4 2 1 4^.26

1.968 2 2 7 0 46,08

1 .933 2 2 4 2 46.96

I ,930 2 0 7 1 47.04

1.914 4 3 3 2 47.46

1.904 3 I 7 1 47.74

1 .894 4 6 1 0 48.00

1 .860 8 4 1 2 48.94

110
Sodium D-tartrate hydrate, (CHOH-CO^NayZH^O - continued

d (A) / hkl

A = 1.54056 A

1 « 8 M 8 3 2 0 '49.26

I t 8 3 7 1 3 7 0 '4 9 . b 8

1 tsav 3 2 7 1 «49 . 80

1 * fl 1 7 2 2 n la

1 # o 1 U 3 5 H 1 3 0 . O

1 t o U 0 2 3

n\f b 0 • b 0

t 7 o a 7 2 S 2 t n 7 *> 3U . » t

I #779 2 6 3 0 bl .32

1 ^ 7 A 9 11 6 1 J ^1 A 9 3 1 • u ^

1 • 7 Q 11 1 t / 3 U 1

<4 3 2 3 • & ^

\ 9 t ~ f 2 2 B 0 Ck3 o u * • J 1

1 7 U 7 2 4 6 I b2 • bU

I #732 J 6 2 I 52#a2

1 • 7 ? 1 2 1 6 2 3 J • 1 O

1 # / U 1 J i 8 1 3 t O O

1 # 6 9 7 3 5 \ 3 ~ • U U

1 • A Q it i • O 7

~ n «4 0 w 11 In

1 .6'47 2 2 8 I bb.76

1 . A 1 A 1 • O J O I 0 3 U3 ^ 1 A 6 • 1 o

1 • 6 2 6 1 1 1 3 ^3 OA •

1^3 AO

1 • 600 1 6 B 0 a f • 3

~

1 . Q 7 3 1 2 3 ^73 A A / • o o

1 f S92 2 S 3 2 57#d8

1 t S 8 H 3 9 b I 3 O • 1 O

1 . CL Q n 1 # 3 o U 2 2 i 3 3 D • .J O

1 . ^ A A 1 # 3 O O 2 3 e 1 3 O t o 1

1

1 A# ^3 3 9 2 7 0 1 (La u n

1 #551 3 1 3 3 59. 5*4

1

t •# 3 4~ 7/ 2 7 1 J * C.Q 7 9

1 • 3 ^ ^

11 2 7 2 CO O |j

1 ^ 1 7 1 • 3 1 /

1 3 nU 3 A 1 n 9

1 # 3 ( J

11 6 0 2 6 1 • 20

1 #51 1 3 2 3 3 + 61.32

1 . t n Q 1 # 3 U 3 2 6 I 2 O 1 • 3 6

1 . U O 1 • " T 3 11 7 "4 0 6 2 . 0 '4

1 . U Q Q 1 • *1 O O 6 2 6 2 . J 6

1 . U O A 1 # " e o 1 3 2 3 o 2 . ~ 6

1 tHSa 2 7 3 1 62.6<4

I .'77 \ B 7 1 62.88

1 0 1 0 0 63.34

1 . <432 J 7 "4 I 6B. 10

1 « '428 2 2 8 2 6B.28

I .'417 I

•4 9 0 6B.B6

1 .HI2 1 6 7 0 66. M

1.370 1 8 1 1 68. "42

i .227 \ 6 7 2 77.78

1 .222 \ 0 2 «4 78.12

t .220 \ s S 3 78.3«4

1 . 1 7S 1 0 1 1 2 8 1.96

Calculated Pattern (Integrated)

d (A) / hkl zec)

X — 1 CiyinCfL A n — I .O^UoO /I

9.03 1 00 1 1 0 9.79

6.178 1 1

I 2 0 14.32

b . 7 30 32 0 Q 15.45

•4.698 28 0 1 1 18. 87

H.55 1

1 5 I 0 I 19.49

4.516 4 2 2 0 19.64

•4 . 496 24 1 3 0 19.72

3.867 7 1 2

11 22.98

3.720 2 2 3 0 23.90

3.667 4 0 4 0 24.25

3.633 44 2 1 1 24.48

3.482 27 0 3 1 25.56

1 . 1 o o J • J d o B J c

nu 2 6.28

3.339 I 3 2 2 1 26.68

3.332 19 1 3 1 26.74

3.089 1 2 4 0 28.88

3.010 2 3 3 0 29.6b

^.764 25 J

11 1 3 0.13

2.865 24 4 0 0 31.19

2.856 24 1 4 1 3 1.30

2.797 68 3 2 1 31.97

2.669 1 1 4 2 0 33.55

2.646 B 3 3 3.85

2.622 20 2 4 1 34.17

2.612 8 2 5 0 3*4.31

2.573 1 1 3 3 1 34.84

2t525 2 0 5 1 35.52

7 ^ U Q 1 Z # ^ O 1 36 uT u 1 36.18

2.479 3 0 0 2 36.20

2.472 5 4 3 0 36.31

2.466 1 1

1 5 I 36.40

2.446 4 4 1 1 36.71

2.44b 2 0 o U 36.73

2.423 5 1 0 2 37.07

2.391 6 1 6 0 37.58

2.350 7 4 2 1 38.27

2.349 1 0 2 2 38.29

2.334 11 3 4 1 1 A ^ 4 J O . D T 2.327 3 3 5 0 38.66

2.311 32 2 5 1 38.94

2.301 2 1 2 2 39.11

2.265 1 5 1 0 39.77

2.258 4 4 4 0 39.90

2.249 7 2 6 0 40.06

2.2 11 1 0 3 2 40. 77

2.193 1 0 6 1 4 1.13

2. 188 4 5 2 0 4 1.23

2. 173 6 2 2 2 4 1 .b 1 2.171 3 1 3 2 4 1.55

2.154 1 3 1 6 1 4 1.91

111
Sodium D-tartrate hydrate, (CHOH-C02Na)2-2H20 - continued

0 d (A) / hkl

X = 1.54056 A

2> 106 1 JJ

11 42.90

2.080 1 3 0 2 43.48

2.06J 8 2 3 2 43.85

2.062 7 1 7 0 43.88

2.060 2 5 1 1 U1 J1 .• QT 74t

2.059 2 3 1 £ 43.93

2.055 8 4 4 1 44.03

2.054 3 0 4 2 44.05

2.050 2 4 5 0 44.14

2.022 2 1 4 2 4 4.79

2.002 3 5

1

1 45.27

2.001 3 3 2 2 45.28

1.968 3 2 7 0 46.08

1 .934 3 2 4 46.95

1.930 2 0 7

11 U1 7/

.• DU J

1 . 9 1 M 6 3 3 47.47

1.904 4 1 7 1 47.74

1 .894 5 6 1 0 47.99

1 .894 1 0 5 2 48.00

1.860 2 4 6 0 4 8.93

1 .860 1 1 4 1 z 48.94

1 .848 4 6 2 0 49.26

1 .837 I 3 7 0 49.57

1 .829 4 2 7 1 49.80

1.816 7 4 2 2 c n . 1 a 3 U • 1 o

1.810 3 5 4 1 50.38

1 .806 1 5 5 0 50.49

1.798 12 2 5 2 50.73

I .779 3 6 3 0 51.31

1.769 2 6 1 1 51.61

1.751 1 4 3 i 52.21

1.746 3 2 8 0 52.34

1.741 2 4 6 « 52.51

1 .732 1 6 2 1 52.81

1.721 3 1 6 i b J . 1 /

1 .701 1 1 a

11 53.86

1 .697 2 5 5 I 53.98

1.697 2 3 5 2 54 .00

1.694 5 6 4 0 54.09

1.675 1 6 3 1 St.//

1.647 4 2 QO 1 55.76

t .636 1 J 0 3 56. 17

1 .626 2 1 1 3 56.55

1 .601 1 4 7 1 57.52

1 .601 1 6 5 0 57.53

1 .598 2 7 2 0 57.64

1 .597 3 1 2 3 57 .68

1.591 2 5 3 2 57.90

1 .585 2 5 6 1 58. 17

I .584 2 3 6 2 58. 1 9

O d (A) / hkl

A = 1.54056 A

1 .579 1 2 t 3 58.40

1 .568 2 3 8 I 58.83

1 .555 3 7 0 1 59.40

1 .552 4 1 3 3 59.53

1.548 1 0 9 1 59 . 66

1.547 1 5 7 0 59.74

1 .546 1 7 1 I 59.77

1 .542 1 2 7 2 59.96

1 .523 1 6 5 1 60.75

1.517 1 3 0 3 6 1.03

1.513 I 6 0 2 61.20

1.511 4 2 3 3 61 .32

1 .509 I 3 t 3 61 .39

1 .505 1 6 1 2 61 .56

1.495 2 7 4 0 62.03

1 .488 2 4 6 £ 62.36

1.486 1 3 2 3 62.46

1.482 1 6 2 2 62.64

1.482 7 3 1 62.65

1.476 5 7 1 6 2.69

1.467 0 1 0 0 63.35

1.460 1 5 5 2 63.69

I .432 1 5 8 0 65.09

1.431 I 7 4 J 65. 12 1.430 ' 7 5 0 65.20

1 .429 1 1 3 3 65.24

1 .428 I 2 8 2 65.30

1.417 I 4 9 0 65.87

1.412 » 6 7 0 66. 1 4

I . J 7 0 8 1 1 o o • *f i

1 • 362 0 9 2 68.88

1 .353 [ 8 2 1 69.43

1.348 3 5 3 69.72

1.227 6 7 2 77.79

1 .222 0 2 4 78.12

1.219 5 5 3 78.35

1.175 0 1 1 2 81 .96
Yttrium titanium oxide, Y^TiO

Structure

Orthorhombic, Pnam (62), Z=4. The structure was determined by Mumme and Wadsley (1968)

Lattice parameters

a=10.35(l), b=11.25(l), c=3.70(l)A [ibid.]

Density

(calculated) 4.713 g/cm

Thermal parameters

Isotropic [ibid.]

Scattering factors

0^" [Suzuki, 1960]

Y^+j Ti"** [Cromer and Waber,1965] . These factors were corrected for dispersion [Cromer, 1955]

Scale factors

(integrated intensities) 10.05 x lo'*

Additional patterns

1. PDF card 21-1464 [Carton and Wanklyn, 1968]

Reference

Cromer, D.T. (1965). Acta Cryst. 18, 17. Cromer, D.T. and Waber, J.T. (1965) . Acta Cryst.

18, 104. Carton, G. and Wanklyn, B.M. (1968) . J. Mater. Sci.

3, 395. Mumme, W.G. and Wadsley, A.D. (1968) . Acta Cryst.

B24, 1327. Suzuki, T. (1960). Acta Cryst. 13, 279.

Calculated Pattern (Peak heights)

d(A) hkl o A = 1.54056 A

7t61 1 1 0 1 1 .62

Bi63 2 0 2 0 15.74

5.18 1 1 2 0 0 17.12

3 I 2 0 17. 9H

M .70 b 2 1 0 18.86

3.61 2 2 2 0 23. 3H

3.53 24 I 3 0 25.24

3.33 2 I 1 1 26.76

7H 2 3 0 29.40

3.01 100 2 0 I 29.66

d (A) / hkl

26^")

A = 1.54056 A

2.94 9 3 2 0 30.36

2.9| 4 2 1 I 30.72

2.71 2 1 4 0 32.98

2.63 25 0 3 1 34.02

2.587 8 H 0 0 3 4.61

2 .552 9 1 3 1 35. 1 4 2.539 8 3 3 0 35.32

2.521 4 4 I 0 35.58

2.462 3 3 1 1 36.46

2.302 7 3 2 I 3 9.10

2. 198 4 1 5 0 4 1.02

2. 130 1 4 3 0 42.40

2.121 2 4 0 I 42.60

2.093 6 3 3 1 43.18

2.064 111 4 1 I 2.055 3 2 4 I 44.02

2.036 2 5 1 0 44.44

1.984 3 4 2 1 45.68

1 .943 1 5 2 0 46.72

1.904 3 4 4 0 4 7.72

1 .890 1 1 5 1 48.10

1.875 4 0 6 0 48.52

1 .850 23 0 0 2 49.22

1 .845 55 H 3 1 49. 3h

1.796 1 1 1 2 b 0 . 7

1 .783 2 5 1 1 51.18

1 . 720 6 5 2 I 53.20

1 • 705 1 6 1 0 53.72

1 .693 1 4 4 1 54.12

1.679 2 3 5 1 54.60

1.667 1 b 4 0 55. U4

1 .651 1 0 1 6 1 * 55.62

1.647 7 3 6 0 55.76

1.638 4 1 3 2 56.10

1.627 4 b 3 1 56 . bo

1.591 5 2 6 1 b7 . 90

1.580 1 5

Jc 3 2 58.36

1.567 5 6 3 0 58.88

1.563 7 6 0 1 59.04

1.549 2 6 1 1 b9 . 66

1 .524 1 5 5 0 60. 74 1.519 2 H 6 0 60.96

1 .505 1 0 3 6 1 * 6 1 . b8

1.495 2 3 3 2 62.02

1.492 2 4 1 2 6 2.18

I .470 1 6 4 0 63.18

1.466 2 7 1 0 63.38

1 .443 1 6 3 1 64.52

1 .430 1 7 2 0 65.18

1.418 1 2 7 1 65.82

1.415 1 I 5 2 65. 94

113
Yttrium titanium oxide, Y^TiO^ - continued o d (A) / hkl o A = 1.54056 A 1 » 390 6 7,32 1 • 3 & 9 5 I 2 6 6 . H 8 1 , 367 6 H 1 68.62 1 ,363 7 1 1 68.82 1 . 3 P 7 2 7 0.98 Q 6 2 7 1 . 6n 1 . 3 n & 1 6 2 7 2.26 1 ,29H 1 8 0 0 73.08 i ,28S 8 1 0 73. 6H

1,281 7 1 7 3 . 9H \ ,2m 1 9 0 7 6 . 7 H J ,23<< 7 «t 1 7 7.26 1 ,230 1 3 6 2 7 7.52 1 ,200 2 0 3 79.88

1,196 3 6 3 2 80.20

1,193 2 8 2 1 80 • HH 1,176 i| I 9 1 8 1.88

1,17s

HH 6 2 82.04

1,172

H 0 3 3 82.20 1 , 1 6 M 1 3 3 8 2.86

1,16 1 g 3 1 8 3.12

1.1^1 I 6 2 8 4.00 1 , 1M9 7 1 2 84.20

1,131 > 7 2 2 85.82 1 , 1 20 3 9 1 8 6.90 1 . 1 1 1 » , 1 1 4 & 2 8 7.78 11 ., 11 nU 97 « 5 a 1 8 7.94 1 , 108 2 7 6 1 88. 10 1 , lot 1 7 3 2 88.50 1 , 093 9 I 1 8 9.62

1,070 5 T

nU 9 2.08

1,067 « 3 3 9 2.40 1 ,060 8 0 2 93.20 1 ,05S 1 a 1 2 93.74

1,04'* • 7 7 I 95.10 1 ,0H1 1 5 2 3 95.42 1 ,031 2 1 9 2 96.74 1 ,028 3 S 9 I 97 .08 1 .02S 3 1 6 3 97 .40 1 • n 7 n I 5 3 3 9T flO • *1 UT I 2 6 3 " T • •* * 11 ,, nw nu 3^ 1 6 0 3 1 n n - 14 n i u u • u ,992 3 3 9 2 * 101 .88

,987 2 3 ^ 3 102.56

,972 1 8 7 I 104.78

,939 1 10 1 110.16

,93'* 1 1 12 0 111.18

,926 1 5 9 2 1 12.54

,925 1 0 0 << 112.76

,923 2 8 6 2 113.20

.911 1 10 5 1 15.40

Calculated Pattern (Integrated)

a (A) 1 rlKl hbl

A = 1.54056

A

7.62 I 4 1 1 0 11.61

5,63 2 0 2 0 15.74

5,18 10 2 0 0 17.12

4,94 2 I 2 0 17.93

4,70 5 2 1 0 18.86

3,81 2 2 2 0 2 3.34

3,53 2 4 1 3 0 25.24

3,51 1 0 1 I 25.32

3,33 2 1 1 I 26.76

3.04 78 2 3 0 29.39

3,01 100 2 0 1 29.66

2,94 9 3 2 0 30.37

2,91 4 2 1 1 30. 72 2,71 2 1 4 0 32.98

2,63 27 0 3 1 34.01

2,588 8 4 0 0 34.64

2,552 1 n I 3 1 3 5.13

2,539 8 3 3 0 35,32

2.522 4 4 I 0 35.57

2.462 3 3 1 1 36,46

2.302 8 3 2 1 39,09

2,199 I 5 0 41 .02

2,188 1 1 4 1 4 1.22

2,130 1 4 3 0 42.41

2, 120 2 4 0 1 42.60

2,093 9 3 3 1 43.18

2,084 If 11 1 4 3,39

2.055 3 2 4 1 44.03

2,036 2 5 1 0 44.46

1,984 4 4 2 1 45.69 1 ,943 1 5 2 0 46,72 1 , 904 •1 J

iif

Q 47,72 1 ,890 1 1 5 1 48. 10 1 ,878 2 3 4 1 48.42 1 ,675 4 0 6 0 48.51 1 ,850 22 0 0 2 49,21

1,846 If 3 1 49.33 1 ,845 16 1 6 0 49.35 I ,798 I 1 1 2 50.74

1,784 2 5 1 I 51.17

1,720 7 5 2 1 53.21

1,705 2 6 1 0 5 3.71 1 ,693 2 4 4 I 54.12

1,679 3 3 5 I 54.60

1,667 1 5 4 0 55.04 1 ,651 1 3 1 6 1 55.62 1 ,649 1 6 2 0 55,69

1,647 I 3 6 0 55,75 1 ,638 4 I 3 2 56. 10 1,627 5 5 3 1 56.50

114
Yttrium titanium oxide, Y^TiOj - continued

o d (A) / hkl 26(1

A = 1.54056 A

1 f B91 6 2 6 1 57 • 90

1 tSSO 20 2 3 2 58 a 36

1 .S&7 S 6 3 0 58, 88

t ;S66 2 3 2 2 56. 93

1 tS63 7 6 0 I 59 1 03

1 tSH? 3 6 1 1 59 1 66

1 tS23 2 s s 0 60 1 75

1 f BIS 2 •» 6 0 60. 97

1 tSOS 9 3 6 1 61 , 57

1 tSOb M 0 2 6 1 57

J .H95 3 3 3 2 62 < 02

i tM92 1

1^ 1 2 6 2 < 1 8

1 .H7H 1 0 7 I 63. 01

I .H70 2 6 0 63. 18

1 t<«66 2 7 11 0 6 3 . HO

1 •'4<43 1 O C

1 tMSO 2 7f 2 0 6 5 1> 1 a

1 tHlS 1 2 7 1 65 82

1 .«»|6 2 1 B 2 65 .93

1 .390 2 S o > 1 9

1 7 3 0 68 , J 1

\ •369 1

1 2 68 1 H 7

1 •367 2 6 1 6 8 .62

1 ^363 1 7 1 1 68 .83

1 ^327 2 •4 2 70 . 9 7

1.317 2 0 6 2 7 1 .59

1 »306 9 1 6 2 72 .26

1 •30t 1 s 6 1 72 .61

I .29H 2 8 0 0 73 .08

1 •2as 1 g 1 0 7 3 • 6H

1 .281 1 7 I 7 3 .9H

1 •25'4 1 I 2 7 5 . 8 1

1 •2««1 2 1 9 0 76 .73

1 •23<4 1 7 1 77 .26

1 ^231 I 2 2 7 7 . H 7

1 •230 1 3 6 2 7 7 .52

1 •21<< I g J I 7 8 . 7 6

1 .201 2 6 6 1 79 .81

1 ^200 S 2 0 3 79 .89

1 • 1 96 3 2 80 .21

1 • 193 1 g 2 1 80 > HO 1.177 «4 1 9 1 8 1 . 7 9

I • 176 1 g 5 2 8 1 . 8H

1^176 1 6 7 0 81 .85

1.17b 1 8 *« 0 8 1 .89

1 • 1 7S 3 3 9 0 81 .90

1 • 1 7*4 2 6 2 82 .OH

1 • 172 2 7 S 1 82 . 18

1 . 172 3 0 3 3 82 .21

1 • 16'« 1 1 3 3 82 • 85

O d (A) I hkl

A = 1.54056 A

1.161 2 e 3 1 83.11

1.151 I

<4 2 8H .00

1 . 1 H9 1 7 1 2 8H.20

1.13 1 1 7 2 2 85.82

1.120 3

JJ 9 1 86.90

1.111 2 2 87.78

1 . 1 to 1

(13 g 1 87.92

1 . 109 1 3 3 3 87.95

1 • 108 2 7 6 1 88. 1 1

1 • lOH 1 7 3 2 88.51

1 ^093 1 9 1 89.62

1 .078 1 9 2 1 9 1.23

1 .070 1 5 9 0 92.09

1 .067 6 H 3 3 92.39

1 ^060 2 Q 2 93.19

1 .056 1 g 2 93.73

1 .OHH 1 7f 7 1 95. 10

1 .OHl 1 5 2 3 95. H3

1 .031 2 1 9 2 96.73

1 .028 H 9 1

ft 97.07

1 .025 3 1 3 97 . HO

1 .02H 1 9 Q 97.57

1 .020 1 5 3 3 98.13

1.011 1 2 6 3 99.32

1 .003 2 o n 3 100.31

• 993 I

1 n 1 1 10 1.76

.992 I 7 2 101 .83

.992 1 8 H 2 101 .87

.992 H 3 9 2 101 .88

.987 3

> ^ 3 102.55

• 972 2 g 7 I 10H.78

• 962 1 9 2 2 106.35

.959 1 8 5 2 106.86

.955 1 5 10 1 107.53

• 955 1 7 9 Q 107.59

• 9H5 1 6 H 3 109.20

.939 2 10 H 1 110.15

. 93H 1 1 12 0 111.18

• 926 1 5 9 2 112. 53

• 925 2 0 0 H 1 12.76

.923 1 8 6 2 113.16

• 923 1 9 H 2 1 13.21

.911 2 1 0 5 I 1 15.39

115
CUMULATIVE INORGANIC INDEX

Vol. or sec. Aluminum, Al 1 Aluminum antimony, AlSb 4 Aluminum bismuth oxide, Al^BijO, 11m Aluminum chloride, AlClj 9m

Aluminum chloride hydrate (chloraluminite),

AlCU-BH^O 7 Aluminum fluoride hydroxide silicate, topaz, Alj(F,OH)2SiO, Im

Aluminum nitrate hydrate, A1(N03)3'9H20 .... 11m

Aluminum oxide, (corundum), alpha Alfi^ .... 9 Aluminum oxide hydrate (bb'hmite), alpha

AljO,-HjO 3 Aluminum oxide hydrate, diaspore, beta AljO,-HjO 3 Aluminum phosphate, Al( POj), 2m

Aluminum phosphate (berlinite), AlPO,

(trigonal) 10 Aluminum phosphate, AlPO, (orthorhomhic) . . 10 Aluminum silicate (muUite) 3Al203-2Si02 .... 3m

Aluminum tungsten oxide, Al2(W04)3 11m Ammonium aluminum fluoride, (NH4)jAlPj .... 9m

Ammonium aluminum selenate hydrate,

NH4AI (SeO,)j.l2H,0 9m

Ammonium aluminum sulfate, NH,Al(SO,)2 .... 10m

Ammonium aluminum sulfate hydrate

(tschermigite), NH,A1(S0J,. 1 2HjO 6 Ammonium azide, NH4N3 9 Ammonium beryllium fluoride, (NH4)2BeP< .... 3m

Ammonium boron fluoride, NH4BF4 3m

Ammonium bromide, NH^Br 2 Ammonium cadmium chloride, NH^CdClj 5m

Ammonium cadmium sulfate, (NH^),Cd,(SO.), 7m

Ammonium cadmium sulfate hydrate,

(NH4)2Cd(SO,) 2-6H20 8m

Ammonium calcium sulfate, (NH4)2 Ca2(S04)3 8m

Ammonium chlorate, NH^CIO, (orthorhombic) 7 Ammonium chloride (sal-ammoniac), NH,C1 . . . 1 Ammonium chromium sulfate hydrate,

NH4Cr(SO,)2-12H20 6 Ammonium cobalt (II) chloride NH4C0CI3 ... 6m

Ammonium cobalt fluoride, NH4C0F3 8m

Ammonium copper bromide hydrate,

(NH4),CuBr4-2H,0 10m

Ammonium copper chloride, NH.CuCl, 7m

Ammonium copper chloride hydrate,

(NH4),CuCl4.2H30 9m

Ammonium copper fluoride, NHjCuP, 11m Ammonium gallium sulfate hydrate,

NH4Ga(S04)2- I2H2O 6 Ammonium germanium fluoride, (NH4)2GeF6 ... 6 Ammonium hydrogen carbonate (teschemacherite). (NH4)HC03 9 Ammonium hydrogen phosphate, NH4H2PO4 4 Ammonium iodate, NH4IO3 10m

Ammonium iodide, NH4I 4 Ammonium iridium chloride, (NH4)2lrCl6 8 Ammonium iron fluoride, (NH4)3FeF6 9m

Ammonium iron sulfate, NH4Fe(S04)2 10m

Page

1172

5

61

4

6

3

38

41

3

34

3

75

6

5

3

4

5

6 49

6

5

5

76 59

7

5

9

6

7

564

756

6

9

'Further work on this program is in progress, and it is antic- ipated that additional sections will be issued. Therefore, the ac- cumulative index here is not necessarily the concluding index for the project. m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Ammonium iron sulfate hydrate,

NH4Fe(S04)2-12H20 6 Ammonium lead chloride, (NH4)2PbCl6 11m

Ammonium magnesium aluminum fluoride, NH4MgAlF, 10m

Ammonium manganese chloride hydrate,

(NH4)2MnCl4.2H20 11m Ammonium magnesium chromium oxide hydrate,

(NH4)2Mg(Cr04) 2-6H20 8m

Ammonium manganese(II) fluoride, NH4MnF3 5m

Ammonium manganese sulfate, (NH4), Mn, (SO.), 7m

Ammonium manganese sulfate hydrate,

(NH4) 2Mn(S04) 2-6H20 8m

Ammonium mercury chloride, NH4HgCl3

(revised) 8m

Ammonium molybdenium oxide phosphate

hydrate, (NH4)3(Mo03),2P04-4H20 8 Ammonium nickel(II) chloride, NH4NiCl3 6m

Ammonium nickel chromium oxide hydrate,

(NH4)2Ni(Cr04)2-6H20 8m

Ammonium nitrate (ammonia-niter), NH4NO3 . . 7 Ammonium osmium bromide, (NH4)20sBrs 3 Ammonium osmium chloride, (NH4)20sCl6 .... Im Ammonium palladium chloride, (NHjjzPdCl, 6 Ammonium palladium chloride, (NH4)2PdCl6 . . 8 Ammonium platinum bromide, (NH4)2PtBr5 .... 9 Ammonium platinum chloride, (NH4)2PtCl5 5 Ammonium rhenium oxide, NH4Re04 9 Ammonium selenium bromide, (NH4)2SeBr6 .... 8 Ammonium silicon fluoride (cryptohalite),

(NH4)2SiF. 5 Ammonium sulfate (mascagnite), (NH4)2S04

(revised) 9 Ammonium tellurium bromide, (NH4)2TeBrs 8 Ammonium tellurium chloride, (NH4)2TeCl6 8 Ammonium tin chloride, (NH4)2SnCl6 5 Ammonium vanadium oxide, NH4VO3 8 Ammonium zinc fluoride, NH4ZnF3 8m

Ammonium zirconium fluoride, (NH4)3ZrF7 .... 6 Antimony(III) fluoride, SbF, 2m

Antimony(III) iodide, Sblj 6 Antimony(III) oxide (senarmontite), Sb^Oj

(cubic) 3 Antimony(III) oxide, valentinite, Shfi,

(orthorhombic) 10 Antimony(IV) oxide (cervantite), Sb204 10 Antimony(V) oxide, Sbfi^ 10 Antimony, Sb 3 Antimony selenide, SbjSe, 3m

Antimony (III) sulfide (stibnite), SbjS, 5 Antimony telluride, SbjTe, 3m

Arsenic, As 3 Arsenic acid, HjASjOio 7m

Arsenic(III) iodide, Aslj 6 Arsenic oxide (arsenolite), AS2O3 (cubic) .... 1 Arsenic oxide, claudetite, AS2O3 (monoclinic) 3m

Barium, Ba 4 Barium aluminum oxide, BaAl204 5m

Barium arsenate, Ba,(As04)2 2m

Barium borate, BaB,Oj 4m

Barium borate, BaB,0, 3 7m

Barium borate, high form, BaB204 4m

Barium bromate hydrate, BaiBrOs) 2'H 2O 8m

Barium bromide, BaBrj 10m

Barium bromide fluoride, BaBrF 10m

Page

1010

11

10

8

8

12

14

10

6

16

4

71

66

7

6

37

4

4

9 18

144

16

31

10

14

76

8

6 84

1751

9

7

116

6

1041963 10

116
CUMULATIVE INORGANIC INDEX—Continued

Vol. or sec. Page

Barium bromide hydrate, BaBrj-HjO 3m 10 Barium calcium tungsten oxide, Ba^CaWO^ ... 9m 10 Barium carbonate (witherite), BaCO, (ortho- rhombic) 2 54 Barium carbonate. BaCOjCcubic) at 1075 °C . . 10 11 Barium chlorate hydrate, Ba(C104)2-3H20 .... 2m 7 Barium chlorate hydrate, Ba(Cl03)2-H20 8m 21 Barium chloride, BaClj, (orthorhombic ) 9m 11 Barium chloride , BaClj, (cubic) 9m 13 Barium chloride fluoride, BaClF 10m 11 Barium fluoride, BaF^ 1 70 Barium hydroxide phosphate, Ba5(OH)(PO<)3 11m 12 Barium iodide, Balj 10m 66 Barium lead chloride, BaPbCl^ 11m 13 Barium molybdenum oxide, BaMoO^ 7 7 Barium nitrate (nitrobarite), Ba(NO,)j

(revised) Urn 14 Barium oxide, BaO 9m 63 Barium oxide, BaO^ 6 18 Barium selenide, BaSe 5m 61 Barium silicon fluoride, BaSiP,, 4m 7 Barium sulfate (barite), BaSO, (revised) 10m 12 Barium sulfide, BaS 7 8 Barium tin oxide, BaSnO, 3m 11 Barium titanium oxide, BaTiO, 3 45 Barium titanium silicate (fresnoite), Ba,TiSi,0, 9m 14 Barium tungsten oxide, BaWO, 7 9 Barium zirconium oxide, BaZrO, 5 8 Beryllium, alpha, Be 9m 64 Beryllium aluminum oxide (chrysoberyl),

BeAljO^ 9 10 Beryllium aluminum silicate, beryl, Be,Al3(Si03),

.

9 13 Beryllium calcium oxide, Be,,Ca, ,0,, 7m 89 Beryllium chromium oxide, BeCr^O^ 10 12 Beryllium cobalt, BeCo 5m 62 Beryllium germanium oxide, BejGeO^ 10 13 Beryllium lanthanum oxide, BejLa^O; 9m 65 Beryllium niobium, Be^Nb 7m 92 Beryllium oxide (bromellite), BeO 1 36 Beryllium palladium, BePd 5m 62 Beryllium silicate, phenacite, BeSijO, 8 11 Bismuth, Bi 3 20 Bismuth fluoride, BiF, Im 7 Bismuth(III) iodide, Bil, 6 20 Bismuth oxide (bismite), alpha Bi^Oj 3m 16 Bismuth oxide bromide, BiOBr 8 14 Bismuth oxide chloride (bismoclite), BiOCl . . 4 54 Bismuth oxide iodide, BiOl 9 16 Bismuth phosphate, BiPO^ (monoclinic) 3m 11 Bismuth phosphate, BiPO, (trigonal) 3m 13 Bismuth sulfide (bismuthinite), BijS3 (revised) 5m 13 Bismuth telluride, BiTe 4m 50 Bismuth telluride (tellurobismuthite), Bi^Te, 3m 16 Bismuth vanadium oxide, low form, BiVO,

(tetragonal) 3m 14 Bismuth vanadium oxide, high form, BiVO^

(monoclinic) 3m 14 Boric acid, HBOj (cubic; 4m 27 Boron oxide, B2O3, phase 1 10m 70 Cadmium, Cd 3 10 Cadmium ammine chloride, Cd(NH3)2Cl2 10m 14

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Cadmium bromide, CdBr^ 9 17 Cadmium bromide chloride, CdBrCl 11m 15 Cadmium carbonate (otavite), CdC03 7 11 Cadmium chlorate hydrate, CdCClOJi-eHjO .. . 3m 19 Cadmium chloride, CdCl^ 9 18 Cadmium chromium oxide, CdCr^O, 5m 16 Cadmium cyanide, Cd(CN)2 2m 8 Cadmium fluoride, CdFj 10m 15 Cadmium iron oxide, CdFe^O^ 9m 16 Cadmium manganese oxide, CdMnjO, 10m 16 Cadmium molybdenum oxide, CdMoO, 6 21 Cadmium nitrate hydrate, Cd(N03)2-4H20 7m 93 Cadmium oxide, CdO 2 27 Cadmium oxide, CdO (ref. standard) 8m 2 Cadmium selenide, CdSe (hexagonal) 7 12 Cadmium sulfate, CdSO, 3m 20 Cadmium sulfate hydrate, SCdSO, -SHjO 6m 8 Cadmium sulfate hydrate, CdSO^-HjO 6m 10 Cadmium sulfide (greenockite), CdS 4 15 Cadmium telluride, CdTe 3m 21 Cadmium tungsten oxide, CdWO, 2m 8 Calcium, Ca 9m 68 Calcium aluminum germanium oxide,

Ca,Al2(GeO,)3 10 15 Calcium aluminum hydroxide, Ca3Al2(OH)i2 .. Hm 16 Calcium aluminum oxide, Ca3Al206 5 10 Calcium aluminum oxide, 12CaO-7Al203 9 20 Calcium aluminum sulfate hydrate (ettringite), 6CaO-Al2Q-3SOj-31H20 8 3 Calcium Bromide, CaBr2 Hm 70 Calcium bromide hydrate, CaBr2'6H20 8 15 Calcium carbonate (aragonite), CaCO,

(orthorhombic) 3 53 Calcium carbonate (calcite) CaCO, (hexagonal) 2 51 Calcium chloride fluoride, CaClF 10m 17 Calcium chloride (hydrophilite), CaCl2 11m 18 Calcium chloride hydrate, CaCl2-4H20 11m 73 Calcium chromium germanium oxide,

Ca,Cr2(GeO,), 10 16 Calcium chromium oxide, CaCrO, 7 13 Calcium chromium silicate (uvarovite), Ca,Cr2(SiO,)3 10 17 Calcium fluoride (fluorite), CaF, 1 69 Calcium fluoride phosphate (fluorapatite),

Ca,F(P0,)3 3m 22 Calcium gallium germanium oxide,

Ca3Ga2(Ge04)3 10 18 Calcium hydroxide (portlandite), Ca(OH)2 .... 1 58 Calcium iron germanium oxide, Ca3Fej(GeO,)3 10 19 Calcium iron silicate (andradite), CajFejSijOjj 9 22 Calcium iron silicate hydroxide, julgoldite,

Ca,Fe,Si,0,o (OH,0)2(OH)2 10m 72 Calcium magnesium silicate (diopside),

CaMg(SiO,)2 5m 17 Calcium molybednum oxide (powellite),

CaMoO, 6 22 Calcium nitrate, Ca (N03)2 7 14 Calcium oxide, CaO 1 43 Calcium phosphate, beta Ca2P207 7m 95 Calcium platinum oxide, Ca^PtO^ 10m 18 Calcium selenide, CaSe 5m 64 Calcium sulfate (anlij-drite), CaSO, 4 65 Calcium sulfide (oldhamite), CaS 7 15 Calcium telluride, CaTe 4m 50

117
CUMULATIVE INORGANIC INDEX—Continued

Vol. or

sec. Page

Calcium titanium oxide (perovskite),

CaTiOj 9m 17 Calcium tungsten oxide, CajWOj 9m 19 Calcium tungsten oxide, scheelite, CaWO, ... 6 23 Carbon, diamond, C 2 5 Cerium antimony, CeSb 4m 40 Cerium arsenate, CeAsO^ 4m 8 Cerium arsenide, CeAs 4m 51 Cerium bismuth, CeBi 4m 46 Cerium cadmium, CeCd 5m 63

Cerium(IIl) chloride, CeCl, Im 8 Cerium copper. CeCu,^ 7m 99

Cerium(III) fluoride, CeF3 8 17 Cerium niobium titanium oxide (eschynite),

CeNbTiOj 3m 24 Cerium nitride, CeN 4m 51 Cerium(IV) oxide (cerianite), CeO, 1 56 Cerium phosphide, CeP 4m 52

Cerium(III) vanadium oxide, CeVO^ Im 9 Cerium zinc, CeZn 5m 65 Cesium aluminum sulfate hydrate,

CsAl(SOJj-12HjO 6 25 Cesium antimony fluoride, CsSbFe .. 4m 9 Cesium beryllium fluoride , CsBeP, 9m 69 Cesium boron fluoride, CsBF„ 8 22 Cesium bromate, CsBrOj 8 18 Cesium bromide, CsBr 3 49 Cesium cadmium bromide,

CsCdBr, (hexagonal) 10m 20 Cesium cadmium chloride, CsCdClj

(hexagonal) 5m 19 Cesium calcium chloride, CsCaCl, 5m 21 Cesium calcium fluoride, CsCaF, 8m 25 Cesium calcium sulfate, Cs,Ca,(SO„), 7m 12 Cesium cerium chloride, Cs,CeCl,; 7m 101 Cesium chlorate, CsClO, 8 20 Cesium chlorate, CSCIO4, (orthorhombic) Im 10 Cesium chloride, CsCl 2 44 Cesium chromium oxide, Cs^CrO, 3m 25 Cesium chromium sulfate hydrate,

CsCr(S04)j- 12HjO 8 21 Cesium cobalt(II) chloride, CSC0CI3 6m 11 Cesium cobalt chloride, CSjCoCl^ 11m 19 Cesium copper(II) chloride, CsCuClj 5m 22 Cesium copper chloride, CSjCuCl, 11m 20 Cesium copper sulfate hydrate,

Cs2Cu(S04)2-6H20 7m 14 Cesium fluoride, CsF 3m 26 Cesium gallium sulfate hydrate,

CsGa(S0,),-12H,0 8 23 Cesium germanium fluoride, Cs^GeFj 5 17 Cesium iodide, Csl 4 47 Cesium iodine bromide, Csl, Br 7m 103 Cesium iodine chloride, CsIClj 3 50 Cesium iron sulfate hydrate,

CSjFeCSOJj-eH^O 7m 16 Cesium iron sulfate hydrate,

CsFe(SOj2-12H,0 6 28 Cesium lead(II) chloride, CsPbCl,

(tetragonal) 5m 24 Cesium lead fluoride, CspbF3 8m 26 Cesium lithium cobalt cyanide,

CsLiCo(CN)^ 10m 79

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Cesium lithium fluoride, CsLiF, 7m 105 Cesium magnesium chromium oxide,

Cs2Mg2(Cr04)3 8m 27 Cesium magnesium chromium oxide hydrate,

Cs2Mg(Cr04)2-6H20 8m 29 Cesium manganese fluoride, CsMnF, 10m 21 Cesium magnesium sulfate hydrate,

Cs,Mg(S04),-6H,0 7m 18 Cesium manganese sulfate hydrate,

Cs,Mn(S04),-6H,0 7m 20 Cesium mercury chloride, CsHgCl, 7m 22 Cesium nickel(II) chloride, CsNiCl, 6m 12 Cesium nickel sulfate hydrate,

CSjNi(S04)2-6H20 7m 23 Cesium nitrate, CsNO, 9 25 Cesium osmium(IV) bromide, Cs^OsBr^ 2m 10 Cesium osmium chloride, CSjOsCl^ 2m 11 Cesium platinum bromide, Cs^PtBr^ 8 19 Cesium platnum chloride, CSjPtClj 5 14 Cesium platinum fluoride, Cs^PtP^ 6 27 Cesium selenium bromide, Cs^SeBr^ 8 20 Cesium silicon fluoride, CSjSiF^ 5 19 Cesium strontium chloride, CsSrClj 6m 13 Cesium sulfate Cs^SO, 7 17 Cesium tellurium bromide, CSjTeBr^ 9 24 Cesium tin chloride, CSjSnClj 5 16 Cesium vanadium sulfate hydrate,

CsV(SG4)j.l2H20 Im 11 Cesium zinc sulfate hydrate,

Cs,Zn(SOj,-6H,0 7m 25 Chromium, Cr 5 20 Chromium chloride, CrCl^ 11m 77 Chromium fluoride, Cr,F, 7m 108 Chromium fluoride, CrFj 10m 81 Chromium(III) fluoride hydrate , CrF5-3H20 ... 5m 25 Chromium iridium 3:1, Ct^It 6m 14 Chromium(lII) oxide, Cr^O, 5 22 Chromium phosphate, alpha CrPO^ 2m 12 Chromium phosphate, beta CrPO, 9 26 Chromium rhodium 3:1, Cr,Rh 6m 15 Chromium silicide, Cr,Si 6 29 Cobalt, Co (cubic) 4m 10 Cobalt aluminum oxide, CoAljO, 9 27 Cobalt ammine iodide, Co(NH3)j3 10m 83 Cobalt antimony oxide, CoSb^O^ 5m 26 Cobalt arsenide, CoASj (revised) 4m 10 Cobalt arsenide (skutterudite), CoAs, 10 21 Cobalt(ll) carbonate (spherocobaltite),

CoCO, 10 24 Cobalt chlorate hydrate, CofClOJj-BHjO 3m 28 Cobalt chloride hydrate, CoCl2-2H20 Um 22 Cobalt chloride hydrate, CoCl2-6HjO 11m 23 Cobalt chromium oxide, CoCr^O, 9m 21 Cobalt fluoride, CoF, 10m 85 Cobalt fluoride hydrate, COF2-4H20 11m 24 Cobalt gallium oxide, CoGa^O^ 10 27 Cobalt germanium oxide, Co2GeO, 10 27 Cobalt iodide, Col^ 4m 52 Cobalt iron arsenide (safflorite), CoFeAs, ... 10 28 Cobalt iron oxide, CoFe^O, 9m 22 Cobalt mercury thiocyanate, Co[Hg(CNS)J ... 2m 13 Cobalt(II) oxide, CoO 9 28

Cobalt(II, III) oxide, Cofi, 9 29 Cobalt silicate, COjSiO^ (orthorhombic) 4m 11 Cobalt silicon fluoride hydrate,

CoSiF.-eHjO 3m 27

118
CUMULATIVE INORGANIC INDEX—Continued

Vol. or sec. Page

Cobalt sulfate, beta, CoSO^ 2m 14 Cobalt titanium oxide, CoTiOj 4m 13 Cobalt tungsten oxide, CoWo,, 4m 13 Copper, Cu 1 15 Copper aluminum, CUjAl, 11m 79 Copper ammine selenate, Cu(NH3)4Se04 10m 87 Copper ammine sulfate hydrate,

Cu(NH3),S04-H,0 10m 90 Copper antimony oxide, CuSbjO^ 5m 27 Copper(I) bromide, CuBr 4 36 Copper cadmium, CUjCdj 11m 81 Copper (I) chloride (nantokite), CuCl 4 35 Copper fluoride hydrate, CuP2-2H20 Um 25 Copper hydrogen phosphite hydrate,

CUHP05-2H20 11m 83 Copper hydroxide carbonate, azurite, CU3(OH),(C03)2 10 30 Copper hydroxide carbonate (malachite),

Cu2(OH)2C03 10 31 Copper(I) iodide (marchite), Cul 4 38 Copper (I) oxide (cuprite), Cu^O 2 23

Copper(II) oxide (tenorite), CuO 1 49 Copper phosphate, alpha Cu^PjO, 7m 113 Copper sulfate (chalcocyanite), CuSO, 3m 29 Copper(II) sulfide (covellite), CuS 4 13 Copper uranium oxide, CUUO4 10m 93 Dysprosium antimony, DySb 4m 41 Dysprosium arsenate. DyAsO, 3m 30 Dysprosium arsenide, DyAs 4m 53 Dysprosium bismuth, DyBi 4m 47 Dysprosium gallium oxide, Dy3Gaj(Ga04)3 .... 2m 15 Dysprosium gold, DyAu .... 5m 66 Dysprosium nitride, DyN 4m 53 Dysprosium oxide, DyjOj 9 30 Dysprosium silver, DyAg 5m 66 Dysprosium telluride, DyTe 4m 54 Dysprosium vanadium oxide, DyVO, 4m 15 Erbium antimony, ErSb 4m 41 Erbium arsenate, ErAsO, 3m 31 Erbium arsenide, ErAs 4m 54 Erbium bismuth, ErBi 4m 47 Erbium gallium oxide, Er,Ga,(GaOJ, Im 12 Erbium manganese oxide, ErMn03 2m 16 Erbium nitride, ErN 4m 55 Erbium oxide, Et^O, 8 25 Erbium phosphate, ErPO^ 9 31 Erbium silver, ErAg 5m 67 Erbium telluride, ErTe 4m 55 Erbium vanadium oxide, ErV04 5m 29 Europium arsenate, EUASO4 3m 32

Europium(III) chloride, EUCI3 Im 13 Europium gallium oxide, Eu3Ga,(Ga04), 2m 17 Europium nitride, Eu-N 4m 56 Europium oxide, EuG 4m 56 Europium oxychloride, EuOCl Im 13 Europium phosphate, EUPO4 11m 26 Europium(lll) vanadium oxide, EuVO, 4m 16 Gadolinium antimony, GdSb 4m 42 Gadolinium arsenate, GdAsO, 4m 17 Gadolinium arsenide, GdAs 4m 57 Gadolinium chloride hydrate,

GdCl3-6H20 7m 118 Gadolinium fluoride, GdF3 Im 14

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Gadolinium gallium oxide, Gd,Gaj(GaO,)3 .... 2m 18 Gadolinium indium, Gdin 5m 67 Gadolinium nitride, GdN 4m 57 Gadolinium oxide, Gd^O, Im 16 Gadolinium oxychloride, GdOCl Im 17 Gadolinium silver, GdAg 6m 87 Gadolinium titanium oxide, GdjTiQs 8m 32 Gadolinium vanadium oxide, GdV04 5m 30

Gallium, Ga 2 9 Gallium antimony, GaSb 6 30

Gallium arsenide, GaAs . . .- 3m 33 Gallium oxide, alpha, Ga^Oj 4 25 Gallium phosphate hydrate, GaP04.2H20 .... 8m 34 Gallium phosphate (« -quartz type), GaPO, . . 8 27 Germanium, Ge 1 18 Germanium iodide, Gelj 4m 58 Germanium(IV) iodide, Gel4 5 25 Germanium oxide, GeO^ (hexagonal)

(low form) 1 51 Germanium oxide, GeOj (tetragonal)

(high form) 8 28 Gold, Au 1 33 Gold antimony 1:2 (aurostibite), AuSb2 7 18 Gold(I) cyanide, AuCN 10 33 Gold potassium cyanide, AuKlCN)^ 8m 36 Gold tin, 1:1 AuSn 7 19 Gold titanium 1:3, AuTi3 6m 17 Hafnium, Hf 3 18 Holmium arsenate, HoAsO, 3m 34 Holmium bismuth, HoBi 4m 48 Holmium fluoride, H0F3 10m 23 Holmium gold, HoAu 5m 68 Holmium nitride, HoN 4m 58 Holmium oxide, HO2O3 9 32 Holmium selenide, HoSe 4m 59 Holmium silver, HoAg 5m 68 Holmium vanadium oxide, HoVO, 4m 18 Hydrogen borate, beta HBOj 9m 71 Hydrogen iodate, HIO3 5 28 Hydrogen iodate, HI,Oe 8m 104

Indium, In 3 12 Indium antimony, InSb 4 73 Indium arsenide, InAs 3m 35 Indium oxide, In^O, 5 26 Indium phosphate, InPO, 8 29 Indium sulfide, ln2S3 11m 30

Iodine, 3 16 Iridium, Ir 4 9 Iridium oxide, IrOj 4m 19

Iridium titanium 1:3, IrTi, 6m 20

Iron, alpha Fe 4 3 Iron arsenide, FeAs Im 19 Iron arsenide (loellingite), FeASj 10 34

Iron bromide, FeBr, 4m 59

Iron chloride hydrate, FeCl2-2H20 11m 32

Iron fluoride hydrate, FeF2-4H20 11m 90

Iron hydroxide sulfate hydrate, butlerite, Fe(OH)S04-2H20 10m 95

Iron iodide, Fel2 4m 60

Iron(II,III) oxide (magnetite), Fe304 5m 31

Iron sulfate hydrate (melanterite). FeS04-7H20 8m 3 8 Iron sulfide (pyrite), FeSj 5 29 Lanthanum antimony, LaSb 4m 42 Lanthanum arsenate, LaAsO, 3m 36 Lanthanum arsenide, LaAs 4m 60 Lanthanum bismuth, LaBi 4m 48

119
CUMULATIVE INORGANIC INDEX—Continued

Vol. or sec. Page

Lanthanum borate, LaBO, Im 20 Lanthanum cadmium, LaCd 5m 63 Lanthanum chloride. LaCl, Im 20 Lanthanum fluoride, LaF, 7 21 Lanthanum niobium titanium oxide, LaNbTiQ, 3m 37 Lanthanum nitrate hydrate, La(N03)3-6H20 ... 8m 40 Lanthanum nitride, LaN 4m 61 Lanthanum oxide, La^O, 3 33 Lanthanum oxy chloride, LaOCl 7 22 Lanthanum phosphide, LaP 5m 69 Lanthanum selenide, LaSe 4m 61 Lanthanum zinc, LaZn 5m 70 Lead, Pb 1 34 Lead borate, PbB«0, 4m 19 Lead bromide, PbBr^ 2 47 Lead bromide chloride, PbBrCl 11m 33 Lead bromide fluoride, PbBrF 10m 25 Lead carbonate (cerrussite), PbCO, 2 56 Lead chloride (cotunnite), PbCl^ 2 45 Lead chloride fluoride (matlockite), PbClP . . 1 76 Lead fluoride, alpha PbF^ (orthorhombic) .... 5 31 Lead fluoride, beta PbF^ (cubic) 5 33 Lead fluoride iodide, PbFl 10m 26 Lead hydroxide phosphate, Pb5(P04)30H .... 8 33 Lead(II) iodide, Pbl^ 5 34 Lead molybdenum oxide (wulfenite), PbMoO, 7 23 Lead nitrate, Pb(N03)2 5 36 Lead oxide (litharge), PbO (red, tetragonal) 2 30 Lead oxide (massicot), PbO (yellow, ortho- rhombic) 2 32 Leaddl, III) oxide (minium), Pb,0„ 8 32 Lead oxide sulfate, Pb.O^SO.. 10m 27 Lead oxybromide, PbjOjBrj 5m 32 Lead selenide (clausthalite), PbSe 5 38 Lead sulfate (anglesite), PbSO„ 3 67 Lead sulfide (galena). PbS 2 18 Lead tin oxide, PbjSnO, 10m 29 Lead titanium oxide, PbTiOj 5 39 Lead tungsten oxide (stolzite), PbWO,

(tetragonal) (revised) 5m 34 Lead uranium oxide, PbjUOs 8m 109 Letetium manganese oxide, LuMnO, 2m 23 Lithium aluminum, Li<>Al4_ 10m 98 Lithium aluminum fluoride , alpha Li3AlF6 ... . 8m 111 Lithium arsenate, LijAsO, 2m 19 Lithium azide, LiN, 8m 113 Lithium barium fluoride, LiBaF, 5m 35 Lithium beryllium fluoride, Li,BeF, 7m 126 Lithium borate, LiaB,©, Bm 114 Lithium bromide, LiBr 4 30 Lithium carbonate, LizCOj 8m 42 Lithium chlorate hydrate, LiC104-3H20 8 34 Lithium chloride, LiCl 1 62 Lithium fluoride, Li F 1 61 Lithium gallium oxide, LiGaOj 10m 31 Lithium hydroxide hydrate, LiOH-HjO 11m 92 Lithium iodate, LilO, 7 26 Lithium iodate, LilOjdetragonal) 10m 33 Lithium molybdenum oxide, LijMoO^ (trigonal) Im 23 Lithium niobium oxide, LiNbOj 6m 22 Lithium nitrate, LiNO, 7 27 Lithium oxide, Li^O Im 25 Lithium phosphate hydrate, Li5P30,-3H20 ... 2m 20

m—Monograph 25 . A mineral name in ( ) indicates a synthetic sample .

Vol. or sec. Page Lithium phosphate, low form (lithiophosphate), LijPO, (orthorhombic) revised 4m 21 Lithium phosphate, high form, LijPO^ 3m 39 Lithium rubidium fluoride, LiRbF, 7m 128 Lithium selenide, LijSe 10m 100

Lithium sodium aluminum fluoride, cryolithionite , LijNajAljFjj 9m 23 Lithium sodium sulfate, LiNaSO^ 6m 24 Lithium sulfate, Li^SO, 6m 26 Lithium sulfate hydrate, LijSO^-HjO 4m 22 Lithium sulfide, Li,S 10m 101 Lithium teliuride, Li^Te 10m 102 Lithium tungsten oxide, LijWO, (trigonal) ... Im 25 Lithium tungsten oxide hydrate, LijWO^-'^HjO 2m. 20 Lithium uranium fluoride, LiUF, 7m 131 Lutetium arsenate, LuAsO, 5m 36 Lutetium gallium oxide, LUjOa/GaOJ, 2m 22 Lutetium manganese oxide, LuMnOj 2m 23 Lutetium nitride, LuN 4m 62 Lutetium oxide, Lu^O, Im 27 Lutetium vanadium oxide, LuVO, 5m 37 Magnesium, Mg 1 10 Magnesium aluminum oxide (spinel),

MgAljO, (revised) 9m 25 Magnesium aluminum silicate (pyrope),

MgjAljCSiOJ, 4m 24 Magnesium aluminum silicate (low cordierite), MgjAl^Si^O, 8 (orthorhombic) Im 28 Magnesium aluminum silicate (high cordierite), Mg,Al,Si,0,8 (hexagonal) Im 29 Magnesium ammonium phosphate hydrate,

(struvite), MgNH4P04-6H20 3m 41 Magnesium borate, MgjBjOj (triclinic) 4m 25 Magnesium bromide, MgBr^ 4m 62 Magnesium bromide hydrate, MgBrj-GHjO .... 11m 35 Magnesium carbonate (magnesite), MgCO, .... 7 28 Magnesium cerium MgCe 5m 65 Magnesium cerium nitrate hydrate,

Mg3Ce2(N03),2-24H20 10 20 Magnesium chlorate hydrate, Mg(C104)2-6H20 7m 30 Magnesium chloride (chloromagnesite), MgClj Hm 94 Magnesium chloride hydrate, MgCl2-12H20 .. 7m 135 Magnesium chloride hydrate (bischofite), MgCl2-6H20 11m 37 Magnesium chromium oxide (picrochromite),

MgCr204 9 34 Magnesium fluoride (sellaite), MgFj 4 33 Magnesium fluoride silicate (humite),

Mg,F2(Si04), , Im 30 Magnesium fluoride silicate (norbergite),

MgjFjSiO 10 39 Magnesium gallium oxide, MgGajO, 10 36 Magnesium germanium oxide, MgjGeO^ (cubic) 10 37 Magnesium germanium oxide, MgjGeO, (ortho- rhombic) 10 38 Magnesium gold, MgAu 6m 83 Magnesium hydrogen phosphate hydrate,

newberyite, MgHPO^-SH^O 7m 139 Magnesium hydroxide (brucite), Mg(OH)2 6 30 Magnesium iron hydroxide carbonate hydrate,

pyroaurite, Mg6Fe2(OH),6C03-4H20, phase II 10m 104 Magnesium iron hydroxide carbonate hydrate,

sjbgrenite, Mg6Fe2(OH),6C03-4H20, phase I 10m 103 Magnesium lanthanum, MgLa 5m 69 Magnesium lanthanum nitrate hydrate,

Mg3La2(N03)i2-24H20 Im 22

120
CUMULATIVE INORGANIC INDEX—Continued

Vol. or sec. Page

Magnesium manganese oxide, MgMn;;0, 10m 35 Magnesium mercury, MgHg 6m 84 Magnesium molybdenum oxide, MgMoO, 7m 28 Magnesium nickel oxide, MgNiOj 10m 36 Magnesium oxide (pcriclase), MgO 1 37 Magnesium phosphate, alpha MgjP^O, 9m 73 Magnesium selenide, MgSe 5m 70 Magnesium selenite hydrate, MgSeOa'eHjO .. . 8m 116 Magnesium silicate, enstatite, MgSiOj 6 32 Magnesium silicate (forsterite), Mg^SiO^ 1 83 Magnesium sulfate hydrate (epsomite),

MgS0..7H,0 7 30 Magnesium sulfide, MgS 7 31 Magnesium sulfite hydrate. MgSOj.eHjO 9m 26 Magnesium titanium oxide (geikielite), MgTiO^ 5 43 Magnesium tin, MgjSn 5 41 Magnesium tin oxide, Mg,SnO, 10m 37 Magnesium tungsten oxide, MgWO^ 1 84 Manganese, alpha, Mn 7m 142 Manganese aluminum oxide (galaxite), MnAljO^ 9 35 Manganese bromide, MnBr^ 4m 63 Manganese(II) carbonate (rhodochrosite),

MnCO, 7 32 Manganese chloride hydrate, MnCl2-2H20 .... 11m 38 Manganese chloride (scacchite), MnCl^ 8m 43 Manganese chloride hydrate, MnCl2.4H20 .... 9m 28 Manganese cobalt oxide, MnCo,04 9m 30 Manganese fluoride , MnP, 10m 105 Manganese iodide, Mnlj 4m 63 Manganese iron oxide (jacobsite), MnFe^O^ . . 9 36 Manganese oxide (hausmannite), MnjO, 10m 38 Manganese oxide (partridgeite), alpha Mn^O,

(revised) 11m 95 Manganese oxide (pyrolusite), beta, MnOj .... 10m 39 Manganese oxide hydroxide, groutite, alpha

MnOOH 11m 97 Manganesedl) oxide (manganosite), MnO 5 45 Manganese selenide, MnSe 10 41 Manganese sulfide (alabandite), alpha MnS. . . 4 11 Manganesedl) tungsten oxide (huebnerite),

MnWO, 2m 24 Manganese vanadium oxide. Mn^VjO, 9m 75 Mercury amide chloride, HgNHjCl 10m 40

Mercury ammine chloride, Hg(NH3)2Cl2 Um 39 Mercury bromate, Hg(BrO,), 10m 107 Mercury bromide, HgBr^ 10m 110

Mercury(I) bromide, Hg^Br^ 7 33 Mercury(I) chloride (calomel), HgjClj 1 72

Mercury(II) chloride, HgClj 1 73 Mercury chloride sulfide, alpha HgjCljSj ... 8m 118

Mercury(II) cyanide, Hg(CN)2 6 35

Mercury(II) fluoride, HgF^ 2m 25

Mercury(I) iodide, Hgl 4 49 Mercury iodide, Hglj (tetragonal) (revised) ... 7m 32

1 Mercury(II) oxide (montroydite) HgO (revised) 9 39

I Mercury(Il) selenide (tiemannite), HgSe 7 35

Mercury(II) sulfide (cinnabar). HgS (hex- agonal) 4 17 Mercury(II) sulfide (metacinnabar), HgS

(cubic) 4 21 Molybdenum. Mo 1 20 Molybdenum arsenide. Mo,As, 10m 115 Molybdenum osmium 3:1. Mo,Os 6m 28 m—Monograph 2 5. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Molybdenum oxide (molybdite), MoO, 3 30 Molybdenum sulfide (molybenite), MoSj 5 47 Neodymium antimony, NdSb 4m 43 Neodynium arsenate, NdAsO,, 4m 28 Neodymium arsenide, NdAs 4m 64 Neodymium bismuth, NdBi 4m 49 Neodymium borate, NdBO, Im 32 Neodymium chloride, NdCl, Im 33 Neodymium fluoride, NdF, 8 36 Neodymium gallium oxide, Nd3Ga2(GaO,)3 .... Im 34 Neodymium oxide, Nd^O, 4 26 Neodymium oxychloride, NdOCl 8 37 Neodymium phosphate, NdP04 11m 40 Neodymium selenide, NdSe 5m 71 Neodymium silver, NdAg 5m 71 Neodymium vanadium oxide, NdVO^ 4m 30

Neptiinium nitride, NpN 4m 64

Nickel, Ni 1 13 Nickel aluminum, NiAl 6m 82 Nickel aluminum oxide, NiAljO^ 9 42

Nickel arsenide 1:2 (rammelsbergite), NiASj 10 42 Nickel arsenic sulfide (gersdorffite), NiAsS . . Im 35 Nickel bromide , NiBr, 10m 119

Nickel(II) carbonate, NiCO, (trigonal) Im 36 Nickel chloride, NiCl, 9m 81 Nickel chloride hydrate, NiClj-BHjO 11m 42 Nickel fluoride, NiF, 10m 121 Nickel fluoride hydrate, NiPj -41120 11m 43 Nickel gallium oxide, NiGa^O, 10 45 Nickel germanium oxide, NijGeO, 9 43 Nickel iron oxide (trevorite), NiFe^O, 10 44

Nickel(II) oxide (bunsenite), NiO 1 47 Nickel phosphide , Ni.jPs 9m 83 Nickel silicon fluoride hydrate, NiSiF^-BH^O 8 38

Nickel sulfate, NiSO, 2m 26 Nickel sulfate hydrate (retgersite ), NiSO,.6H,0 7 36 Nickel sulfide, millerite, NiS Im 37 Nickel tungsten oxide, NiWO, 2m 27 Niobium gold 3:1, NbjAu 6m 16 Niobium iridium 3:1, Nbjir 6m 19 Niobium osmium 3:1, NbjOs 6m 30 Niobium oxychloride, NbOCl, 7m 148 Niobium platinum 3:1, NbjPt 6m 31 Niobium silicide, NbSi^ 8 39 Osmium, Os 4 8 Osmium titanium, OsTi 6m 85 Palladium, Pd 1 21 Palladium hydride, PdH^.j^^ 5m 72 Palladium oxide. PdO 4 27 Phosphorus bromide, PBr, 7m 150 Phosphorus oxide (stable form 1), PjOj.

(orthorhombic) 9m 86 Phosphorus oxide (stable form II), P^Os

(orthorhombic) 9m 88 Phosphorus oxide (metastable form), P40,o, (rhombohedral) 9m 91 Platinum, Pt 1 31 Platinum titanium 1:3, PtTi, 6m 33 Plutonium arsenide, PuAs 4m 65 Plutonium phosphide, PuP 4m 65 Plutonium telluride, PuTe 4m 66 Potassium aluminum sulfate, KAl (SO,)^ 9m 31 Potassium aluminum sulfate hydrate,

(alum), KAKSO.)^- I2H2O 6 36

121
CUMULATIVE INORGANIC INDEX—Continued

Vol. or sec. Page

Potassium barium nickel nitrite, K3aNi (NO,). 9m 32 Potassium borohydride, KBH, 9 44 Potassium bromate, KBrO, 7 38 Potassium bromide, KBr 1 66 Potassium bromide chloride, KBro.sClo.j .... 8m 46 Potassium bromide iodide, KBr.33I.67 11m 44 Potassium bromide iodide, KBr^,I.33 11m 45 Potassium cadmium fluoride, KCdFj 8m 47 Potassium cadmium sulfate, K,Cd, (SO„), .... 7m 34 Potassium calcium carbonate (fairchildite), K^CaiCOj), 8m 48 Potassium calcium chloride (chlorocalcite), KCaClj 7m 36 Potassium calcium fluoride, KCaPj 8m 49 Potassium calcium magnesium sulfate, K2CaMg(S04)s 7m 37 Potassium calcium nickel nitrite, KjCaNKNOj)^ 9m 33 Potassium calcium sulfate, K2Ca2(S04)3 7m 39 Potassium chlorate, KCIO, 3m 42 Potassium chlorate, KCIO, 6 43 Potassium chloride (sylvite), KCl 1 65 Potassium chromium oxide, K3CrO, 3m 44 Potassium chromium sulfate hydrate,

KCr(SOj2-12H,0 6 39 Potassium cobalt(ll) fluoride, KCoFj 6m 37 Potassium cobalt fluoride, K2C0F4 11m 46 Potassium cobalt nitrite, KjCoCNOj)^ 9 45 Potassium cobalt (II) sulfate, K2COj(SOj3 ... 6m 35 Potassium copper chloride, KCuCl, 7m 41 Potassium copper chloride hydrate

(mitscherlichite), KjCuCU.2H20 9m 34 Potassium copper(II) fluoride, KCuF, 6m 38 Potassium cyanate, KCNO 7 39 Potassium cyanide, KCN 1 77 Potassium fluoride, KF 1 64 Potassium germanium fluoride, K^GeFf, 6 41 Potassium hydrogen arsenate, KHjAsO, Im 38 Potassium hydrogen phosphate, KH^PO, 3 69 Potassium hydroxide, KOH at 300 °C 4m 66 Potassium iodide, KI 1 68 Potassium iodate, K10< . . 7 41 Potassium iron cyanide, KjFe {CN)^ 9m 35 Potassium iron fluoride. K3FeF6 9m 37 Potassium iron(II) fluoride, KFeFj 6m 39 Potassium lithium sulfate, KLiSO, 3m 43 Potassium magnesium chloride hydrate

(carnallite), KMgCl3.6H20 8m 50 Potassium magnesium chromium oxide,

K2Mg2(Cr04)3 8m 52 Potassium magnesium fluoride, KMgF3 6m 42 Potassium magnesium fluoride , K2MgF4 10m 42 Potassium magnesium selenate hydrate,

K2Mg(SeO,)2-6H20 10m 43 Potassium magnesium sulfate (langbeinite),

KjMgj (SO,)3 6m 40 Potassium magnesium sulfate hydrate

(picromerite), K2Mg(SOJ2-6H 2O 8m 54 Potassium manganese (II) fluoride, KMnF3 ... 6m 45 Potassium manganese oxide, KMnO^ 7 42 Potassium manganese (II) sulfate (manganolangbeinite), K2Mn2(S04)3 6m 43

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or

sec. Page

Potassium molybdenum oxide phosphate

hydrate, K2(MoO,),2P04-4H20 8 43 Potassium nickel fluoride, KNiF, 7m 42 Potassium nickel fluoride , K2NiF4 10m 45 Potassium nickel (II) sulfate, K2Nij(SO,)3 .... 6m 46 Potassium niobium fluoride, K2NbF, 8m 120 Potassium nitrate (niter), KNO, 3 58 Potassium nitrite, KNOj 9m 38 Potassium nitroso ruthenium chloride,

Kj(N0)RuCl5 2m 29 Potassium oxide, KjO 10m 125 Potassium platinum bromide, K2PtBr6 8 40 Potassium platinum chloride, K2PtCl6 5 49 Potassium platinum fluoride, KjPtF^ 6 42 Potassium rhenium chloride, K2ReClj 2m 28 Potassium rhemium oxide, KReO, 8 41 Potassium rubidium chloride, Rbo. 5 Ko.jCl .. . 8m 76 Potassium ruthenium chloride, K2RUCI4 10 46 Potassium ruthenium oxide chloride hydrate,

KhRUjOCI.o-HjO 10 47 Potassium selenate , KjSeO, 9m 41 Potassium selenide, K^Se 10m 126 Potassium selenium bromide, K2SeBrj 8 41 Potassium silicon fluoride (hieratite), KjSiFg 5 50 Potassium silver cyanide, KAg(CN)2 8m 78 Potassium sodium aluminum fluoride

(elpasolite), KjNaAlF^ 9m 43 Potassium sodium sulfate, KNaSO, 6m 50 Potassium sodium sulfate, K,67Nai.33S04 .... 6m 48 Potassium sodium sulfate (aphthitalite),

K,Na(SOj2 6m 52 Potassium sulfate, KjSjO, 9m 99 Potassium sulfate (arcanite), K^SO^ 3 62 Potassium sulfide, KjS 10m 127 Potassium telluride, KjTe 10m 128 Potassium thiocyanate, KCNS 8 44 Potassium tin chloride, KjSnCl^ 6 38 Potassium titanium fluoride, K2TiF6 7 40 Potassium tungsten oxide, K2WO4 11m 47 Potassium vanadium oxide, KV3O5 8m 56 Potassium zinc bromide hydrate,

KZnBr3-2H20 11m 104 Potassium zinc fluoride, KZnF, 5 51 Potassium zinc fluoride, K2ZnF4 10m 46 Potassium zinc iodide hydrate, KZnl3-2H20 .. 11m 107 Potassium zinc sulfate, K2Zn2( 804)3 6m 54 Potassium zinc sulfate hydrate,

K,Zn(S04),-6H,0 7m 43 Potassium zinc vanadium oxide hydrate,

K2Zn2V,o02,-16H20 3m 45 Potassium zirconium fluoride, K3ZrF, 9 46 Praseodymium antimony, PrSb 4m 43 Praseodymium arsenate, PrAsO, 4m 32 Praseodymium arsenide, PrAs 4m 67 Praseodymium bismuth, PrBi 4m 49 Praseodymium cadmium, PrCd 5m 64 Praseodymium chloride, PrCl3 Im 39 Praseodymium fluoride, PrF, 5 52 Praseodymium oxychloride, PrOCl 9 47 Praseodymium sulfide, PrS 4m 67 Praseodymium vanadium oxide, PrV04 5m 40 Praseodymium zinc, PrZn 5m 72 Rhenium, Re 2 13 Rhodium, Rh 3 9 Rubidium aluminum sulfate hydrate,

RbAl(S04)2-12H20 6 44

122
CUMULATIVE INORGANIC INDEX—Continued

Vol. or sec. Rubidium amide, RbNH^ 5m

Rubidium bromate, RbBrO, 8 Rubidium bromide, RbBr 7 Rubidium cadmium chloride, high form, RbCdClj (tetragonal) 5m

Rubidium cadmium chloride, low form, RbCdCl3 (orthorhombic) 5m

Rubidium cadmium sulfate, Rb2Cd2(S04)3 7m

Rubidium calcium chloride, RbCaCl, 7m

Rubidium calcium fluoride, RbCaFj 8m

Rubidium calcium sulfate, Rb,Ca, (SO,), 7m

Rubidium chlorate, RbClO, 8 Rubidium chlorate, RbClO, 2m

Rubidium chloride, RbCl 4 Rubidium chromium oxide, RbjCrO^ 3m

Rubidium chromium sulfate hydrate,

RbCr(SOJj-12HjO 6 Rubidium cobalt (II) chloride, RbCoClj 6m

Rubidium cobalt fluoride, RbCoFj 8m

Rubidium cobalt sulfate, Rb2Co2(S04)3 8m

Rubidium copper chloride hydrate,

Rb,CuCU-2H,0 10m

Rubidium copper sulfate hydrate,

Rb,Cu(SOj2-6H20 8m

Rubidium fluoride, RbF 8m

Rubidium iodate, RblO, 2m

Rubidium iodide, Rbl 4 Rubidium iron sulfate hydrate,

Rb2Fe(SOJ2-6H20 8m

Rubidium magnesium chromium oxide,

Rb^MgaCCrO,)^ 8m

Rubidium magnesium chromium oxide hydrate,

Rb2Mg(CrO,)2-6H20 8m

Rubidium magnesium sulfate, Rb2Mg2(S04)3 ... 7m

Rubidium magnesium sulfate hydrate,

Rb2Mg(SO,)2-6H20 8m

Rubidium manganese (II) fluoride, RbMnF, ... 5m

Rubidium manganese sulfate, Rb2Mn2(SO<)3 ... 7m

Rubidium nickel (II) chloride, RbNiClj 6m

Rubidium nickel sulfate, RbjNij'SO^), 8m

Rubidium nickel sulfate hydrate,

Rb2Ni(SOJ2-6H20 8m

Rubidium nitrate, RbN03 (trigonal) 5m

Rubidium platinum chloride, Rb2PtCls 5 Rubidium platinum fluoride, RbjPtFe 6 Rubidium selenate , Rb2SeO, 9m

Rubidium silicon fluoride. RbjSiF^ 6 Rubidium strontium chloride, RbSrCl, 7m

Rubidium sulfate, Rb2S0„ 8 Rubidium tellurium bromide, Rb2TeBr6 8 Rubidium tellurium chloride, RbjFeCle 8 Rubidium tin chloride, RbiSnCl^ 6 Rubidium zinc fluoride, RbZnF, 7m

Rubidium zinc sulfate hydrate,

Rb2Zn(S04)j-6H20 7m

Ruthenium, Ru 4 Ruthenium titanium, RuTi 6m

Samarium arsenate. SmAsO, 4m

Samarium arsenide. SmAs 4m

Samarium chloride, SmCl, Im Samarium fluoride, SmF, Im Samarium gallium oxide, SmjGaj(GaO,;)3 Im

Samarium oxide, Sm,0, (cubic) 4m

Page

73

45

43

43

4145

47

57484730

4146

47

5758

59

47

6163

3143

64

66

50

7044

5258

72

74

45

5348

44

49

54

4846

4846

57

55

586

33

6840

4142

34

M—Monagraph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Samarium o-wchloride, SmOCl Im 43 Samarium silver, SmAg 5m 73 Samarium tin oxide, Sm2Sn207 8m 77 Samarium vanadium oxide, SmVO, 5m 47 Scandium antimony, ScSb 4m 44 Scandium arsenate, ScAsO< 4m 35 Scandium arsenide, ScAs 4m 68 Scandium o.xide, SCjO, 3 27 Scandium phosphate, ScPO, 8 50 Scandium silicate (thortveitite), Sc,Si20, .... 7m 58 Selenium, Se 5 54 Selenium oxide (selenolite), SeO, (revised). 7m 60

Silicon, Si 2 6 Silicon oxide, (alpha or low cristobalite), SiOj (tetragonal) (revised) 10 48

Silicon oxide (alpha or low quartz), SiOj

(hexagonal) 3 24

Silicon oxide (beta or high cristobalite), SiOj (cubic) 1 42

Silver, Ag 1 23

Silver, Ag (reference standards 8m 2 Silver antimon^y sulfide. AgSbSj (cubic) 5m 48

Silver antimony sulfide (miargyrite),

AgSbSj (monoclinic) 5m 49

Silver antimony sulfide (pyrargyrite), AgjSbS,

(trigonal) 5m 51 Silver antimony telluride, AgSbTej .3m 47

Silver arsenate, Agj AsO, 5 56

Silver arsenic sulfide, xanthoconite, Ag3AsS3 8m 126

Silver bromate, AgBrO, 5 57

Silver bromide (bromyrite), AgBr 4 46

Silver carbonate, Ag2C03 Im 44

Silver chlorate, AgClO, 7 44

Silver chloride, (cerargyrite), AgCl 4 44

Silver cyanide, AgCN 9m 48

Silver fluoride, AgjF 5m 53

Silver iodate, AgIO< 9 49

Silver iodide (iod>Tite), Agl (hexagonal) 8 51

Silver iodide, gamma, Agl (cubic) 9 48

Silver manganese oxide, AgMnO, 7m 155

Silver molybdenum oxide, AgjMoO, 7 45

Silver nitrate, AgNO, 5 59

Silver nitrite, AgNOj 5 60

Silver oxide. Agfi Im 45

Silver(II) oxide nitrate, Ag -OjNOj 4 61 Silver phosphate, Ag,PO. 5 62

Silver rhenium oxide, AgReO, 8 53

Silver selenate, Ag^SeO, 2m 32

Silver sodium chloride. Ago.5 Nao.s CI 8m 79

Silver sulfate, AgjSO, 7 46

Silver sulfide (argentite), Ag^S 10 51 Sodium. Na 9m 1U5 Sodium aluminum chloride silicate, sodalite, Na,AljCl2(SiOJ6 7m 158 Sodium azide, alpha, NaNj, at-90 to -100° C 8m 129 Sodium azide, beta NaN, 8m 130 Sodium beryllium calcium fluoride silicate, leucophanite, NaBeCaFSijOj 8m 138 Sodium borate, Na,B,0,, 7m 160 Sodium boron hydride, NaBH, 9 51 Sodium bromate. NaBrO, 5 65 Sodium bromide, NaBr 3 47 Sodium bromide chloride, NaBr.jjCLe, 11m 49 Sodium bromide chloride, NaBr.jjCl.jj 11m 50 Sodium calcium aluminum fluoride hydrate,

thomsenolite, NaCaAlFs.H20 8m 132

123
CUMULATIVE INORGANIC INDEX—Continued

Vol. or sec. Page

Sodium calcium beryllium aluminum fluorosilicate

,

meliphanite , {Na„.^3Ca,.3,)Be(Alo.i3Si,.j,) (Oe.25Fo.,5) 8m 135 Sodium calcium carbonate hydrate, pirssonite,

Na,Ca (CO,),.2HjO 9m 106 Sodium calcium silicate, NajCaSi04 10m 48 Sodium calcium sulfate (glauberite),

Na,Ca(SOJ2 6m 59 Sodium carbonate hydrate (thermonatrite), Na.COj-H.O 8 54 Sodium carbonate sulfate, Na^COjSO, 11m 51 Sodium carbonate sulfate (burkeite), NasC03(SOH)2 11m 52 Sodium carbonate sulfate, Na6C03(S04)2 11m 53 Sodium carbonate sulfate, Na(,(C03)2SO< 11m 54 Sodium chlorate, NaClO, 3 51 Sodium chlorate, NaClO, orthorhombic 7 49 Sodium chloride (halite), NaCl 2 41 Sodium chromium oxide , Na^CrO, 9m 48 Sodium chromium oxide hydrate,

Na2Cr20,-2H20 7m 62 Sodium chromium oxide hydrate,

Na,Cr04.4H,0 9m 50

.Sodium chromium oxide sulfate, Na4(Cr04)(S04) 11m 55 Sodium cobalt(ll) sulfate hydrate,

Na,Co(S04)2-4HjO 6m 61 Sodium cyanate, NaCNO 2m 33 Sodium cyanide. NaCN (cubic) 1 78 Sodium cyanide, NaCN (orthorhombic) at 6

° C 1 79 Sodium fluoride ( villiaumite), NaP 1 63 Sodium hydrogen fluoride, NaHPj 5 63 Sodium hydrogen phosphate, NajlKPOj), 10m 130 Sodium hydrogen silicate hydrate,

NajH2SiO,-4H20 7m 163 Sodium hydrogen sulfate hydrate,

NaHS04.H,0 9m 52 Sodium hydroxide, NaOH at 300 ° C 4m 69 Sodium iodate, NalO, 7 47 Sodium iodate, NalO, 7 48 Sodium iodide, Nal 4 31 Sodium iron fluoride, Na3PeF^ 9m 54 Sodium lanthanum fluoride silicate, (NajLa,)F2(Si04)6 7m 64 Sodium lanthanum molybdenum oxide,

NaLa(Mo04)j 10m 49 Sodium magnesium aluminum boron hydroxide

silicate, dravite, NaMg,Al6B3(OH)4Si5027 .. 3m 47 Sodium magnesium carbonate (eitelite), Na2Mg(C03)2 11m 56 Sodium magnesium sulfate hydrate,

bloedite, Na,Mg(S04)2-4HjO 6m 63 Sodium manganese(Il) fluoride, NaMnPj 6m 65 Sodium mercury (II) chloride hydrate,

NaHgCl3.2H20 6m 66 Sodium molybdenum oxide, Na^MoO, Im 46 Sodium molybdenum oxide, Na^Mo^O, 9m 110 Sodium neodymium fluoride silicate, (NajNd,)P2(Si04)6 7m 66 Sodium nickel (11) sulfate hydrate,

Na^Ni(S04)2-4H20 6m 68 Sodium nitrate (soda-niter), NaNOj 6 50

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Sodium nitrite, NaNO^ 4 62 Sodium oxide, Na^O 10m 134 Sodium phosphate, NajP305 3m 49 Sodium phosphate hydrate, NajPjOj-HjO .... 3m 50 Sodium phosphate hydrate, alpha

Na4P40,2-4H20 (monoclinic) 10 52 Sodium phosphate hydrate, beta Na4P40,j-4H,0 (triclinic) 2m 35 Sodium phosphate hydrate , Na6P60ij'6H20 . . 5m 54 Sodium praseodymium fluoride silicate, (Na2Pr6lP2(SiO,), 7m 68 Sodium selenate , Na2Se04 9m 55 Sodium selenide, Na^Se 10m 135 Sodium silicate, alpha (111), NajSi^Os 8m 141 Sodium silicate, beta Na2Si205 10m 136 Sodium sulfate (thenardite), Na^SO, 2 59 Sodium sulfate, Na2S04 11m 57 Sodium sulfide, Na^S 10m 140 Sodium sulfite, Na,SO, 3 60 Sodium telluride, Na^Te 10m 141 Sodium tin fluoride, NaSn,F, 7m 166 Sodium tungsten oxide, Na2W04 Im 47 Sodium tungsten(Vl) oxide hydrate,

Na^WO^-2Bfi 2m 33 Sodium zinc fluoride, NaZnP3 6m 74 Sodium zinc sulfate hydrate,

Na,Zn(S04)j-4H,0 6m 72 Sodium zirconium fluoride, Na,Zr6P3, 8m 144 Strontium aluminum hydroxide, Sr,Al,(OH)„ . . . 10m 50

Strontium aluminum oxide, Sr3Al20s 10m 52 Strontium arsenate, Sr3(As04)2 2m 36 Strontium azide, Sr(N3)2 8m 146 Strontium borate, SrBaOi 3m 53 Strontium borate, SrB407 4m 36 Strontium bromide fluoride, SrBrP 10m 54 Strontium bromide hydrate, SrBr2-6H20 4 60

Strontium carbonate (strontianite), SrCO, .... 3 56

Strontium chloride, SrCl, 4 40

Strontium chloride fluoride, SrClP 10m 55 Strontium chloride hydrate, SrCl2-6H20 4 58 Strontium chloride hydrate, SrCl2'2H20 11m 58 Strontium chloride hydroxide phosphate,

Sr,Cl,65 0H.35(P04), . . 11m 60

Strontium fluoride, SrPj 5 67

Strontium indium hydroxide, Sr3ln2(OH)i2 6m 76

Strontium iodide hydrate, Srlj-eH^O 8 58 Strontium manganese oxide, SrMnOj (cubic). . . 10m 56 Strontium manganese oxide,

SrMnO, (hexagonal) 10m 58 Strontium molybdenum oxide, SrMo04 7 50

Strontium nitrate. Sr(N03)2 1 80

Strontium oxide, SrO 5 68 Strontium oxide, Sr02 6 52 Strontium oxide hydrate, Sr02-BH20 11m 61 Strontium phosphate, alpha SrjPzO, 11m 62

Strontium phosphate, alpha Sr3(PO,)2 Hm 64 Strontium scandium oxide hydrate, Sr3Sc20s-6H20 6m 78 Strontium sulfate (celestite), SrS04 2 61 Strontium sulfide, SrS 7 52 Strontium telluride, SrTe 4m 69 Strontium tin oxide, SrSnOs 8m 80

Strontium titanium oxide, SrTiOj 3 44 Strontium tungsten oxide, SrW04 7 53 Strontium zirconium oxide, SrZr03 9 51 Sulfamic acid, H2NSO3H 7 54

124
CUMULATIVE INORGANIC INDEX—Continued

Vol. or sec. Page

Sulfur, S (orthorhombic) 9 54 Tantalum. Ta 1 29 Tantalum silicide, TaSij 8 59 Tellurium, Te 1 26 Tellurium(IV) oxide (paratellurite), TeO^

(tetragonal) 7 56 Tellurium(IV) oxide, paratellurite, TeOj

(tetragonal) 10 55

Tellurium(IV) oxide, tellurite, TeOj (ortho- rhombic) 9 57 Terbium antimony, TbSb '. . 5m 61 Terbium arsenate, TbAsO, 3m 54 Terbium arsenide, TbAs 5m 75 Terbium nitride, TbN 4m 70 Terbium phosphide, TbP 5m 76 Terbium selenide, TbSe 5m 76 Terbium silver, TbAg 5m 74 Terbium sulfide, TbS 5m 77 Terbium telluride, TbTe 5m 77 Terbium vanadium oxide, TbVO, 5m 56 Thallium aluminum sulfate hydrate,

T1A1(S0,),-12H,0 6 53

Thallium(I) arsenate, Tl,AsO, 2m 37 Thallium azide, TlNj 8m 82 Thallium(I) bromate, TlBrO, 8 60 Thallium bromide, TlBr 7 57 Thallium cadmium sulfate, Tl2Cd2(SO,)3 .... 8m ' 83 Thallium (I) chlorate, TICIO, 2m 38

Thallium(I) chlorate. TICIO, 8 61 Thallium(I) chloride, TlCl 4 51 Thallium chromium oxide, Tl2Cr04 3m 54 Thallium chromium sulfate hydrate,

TlCr(SOJ,-12H20 6 55 Thallium cobalt sulfate, TljC0j(SOJ3 8m 85 Thallium cobalt sulfate hydrate,

Tl2Co(S04)2-6H20 7m 70 Thallium copper sulfate hydrate,

Tl2Cu(SO,)2-6H20 7m 72 Thallium gallium sulfate hydrate,

TlGa(SOJ,-12H20 6 57

Thallium(I) iodate, TlIO, 8 62

Thallium(I) iodide. Til (orthorhombic) 4 53 Thallium iron sulfate hydrate,

Tl3Fe(SOJ,-6H20 8m 87 Thallium magnesium chromium oxide,

Tl,Mg2(Cr04), 8m 89 Thallium manganese sulfate, Tl^MnjCSO^), ... 7m 76 Thallium magnesium sulfate hydrate,

TljMg(S0„)j.6H,0 7m 74 Thallium nickel sulfate hydrate,

TljNKSOa-eHjO 7m 78 Thallium(I) nitrate, TINO, 6 58

ll Thallium(III) oxide, T1,0, 2 28

]: Thallium(I) phosphate, Tl,PO„ 7 58

I Thallium(III) phosphate, TIPO^ 7 59 Thallium platinum chloride Tl^PtCU 5 70

I Thallium silicon fluoride, Tl^SiPe 6 56

if Thallium(I) sulfate, Tl^SO, 6 59

: Thallium(I) thiocyanate, TICNS 8 63

I Thallium tin chloride, Tl^SnCU 6 54 Thallium(I) tungsten oxide, TljWO, Im 48

ji Thallium zinc sulfate hydrate,

I Tl,Zn (S0J,.6H,0 7m 80 m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Thorium antimony, ThSb 4m 44 Thorium arsenide, ThAs 4m 70 Thorium oxide (thorianite), ThOj 1 57 Thulium antimony, TmSb 4m 45 Thulium arsenate, TmAsO, 3m 56 Thulium arsenide, TmAs 4m 71 Thulium nitride, TmN 4m 71 Thulium oxide, Tm^O, 9 58 Thulium silver, TmAg 5m 74 Thulium telluride, TmTe 4m 72 Thulium vanadium oxide, TmVO, 5m 57

Tin, alpha Sn (cubic) 2 12 Tin arsenide, SnAs : 4m 37

Tin, beta Sn (tetragonal) 1 24

Tin(II) fluoride, SnFj 3m 51 Tin(IV) iodide, SnI, 5 71

Tin(II) oxide, SnO 4 28 Tin(IV) oxide (cassiterite), SnO^ 1 54 Tin sulfide (berndtite), beta SnS2 9m 57

Tin(II) telluride, SnTe 7 61 Titanium, Ti 3 1 Titanium oxide (anatase), TiO, (revised) .... 7m 82 Titanium oxide, brookite, TiOa (ortho- rhombic) 3m 57 Titanium oxide (rutile), TiO, (revised) 7m 83

Titanium(III) oxide, TiO, .5,5 9 59 Titanium silicide, TijSi, 8 64 Titanium sulfide, TiS^ 4m 72 Titanium sulfide, Ti^S 8m 149 Tungsten, W 1 28 Tungsten, W (reference standard) 8m 2 Tungsten sulfide (tungstenite), WSj 8 65 Uranium oxide, UO 5m 78 Uranium oxide (uraninite), UO2 2 33 Uranium selenide, USe 5m 78 Uranium telluride, UTe 4m 73 Vanadium, V 9m 58 Vanadium gold 3;1 , VjAu 6m 18 Vanadium iridium 3:1, V,Ir 6m 21 Vanadium(V) oxide, V,0; 8 66 Vanadium palladium 3;1, VjPd 6m 32 Vanadium platinum 3;1, VjPt 6m 34 Vanadium rhodium 3: 1 , VjRh 6m 56 Ytterbium antimony, YbSb 4m 45 Ytterbium arsenate, YbAsO, 4m 38 Ytterbium arsenide, YbAs 4m 73 Ytterbium gallium oxide, Yb3Ga2(GaOJ, Im 49 Ytterbium nitride, YbN 4m 74 Ytterbium oxide, Yb^O^ 6m 80 Ytterbium selenide. YbSe 5m 79 Ytterbium telluride, YbTe 5m 79

Ytterbium(III) vanadium oxide, YbVO^ 5m 58

Yttrium antimony, YSb 4m 46

Yttrium arsenate, YAsO. 2m 39 Yttrium arsenide. YAs 4m 74 Yttrium gallium oxide, Y3Ga,(GaOj3 Im 50 Yttrium nickel , YNi, 10m 123 Yttrium oxide, Y^O, 3 28 Yttrium oxychloride, YOGI Im 51 Yttrium phosphate (xenotime), YPO, 8 67 Yttrium silver, YAg 5m 75 Yttrium sulfide, YS 5m 80

Yttrium telluride, YTe 4m 75

Yttrium titanium oxide, YaTiO, 11m 113 Yttrium vanadium oxide, YVO^ 5m 59 Zinc, Zn 1 16

125
CUMUr ATIVE INORGANIC INDEX—Continued

Vol. or sec. Page Zinc aluminum oxide (gahnite), ZnAljO, 2 38 Zinc ammine bromide, Zn(NH3)2Br2 11m 68 Zinc ammine chloride, Zn(NH3)2Cl2 10m 59 Zinc antimony oxide, ZnSb^O. 4m 39 Zinc borate, ZnB,0, 1 83 Zinc carbonate, smithsonite, ZnCO, 8 69 Zinc chromium oxide, ZnCr204 9m 59 Zinc cobalt oxide, ZnCo,0, 10m 60 Zinc cyanide, Zn(CN), 5 73 Zinc fluoride, ZnF2 6 60 Zinc fluoride hydrate, ZnF2-4H20 11m 69 Zinc germanium oxide, ZniGeO, 10 56 Zinc hydroxide silicate hydrate , hemimorphite,

Zn„(OH)2Si20,-H20 2 62 Zinc iodide, Znl, 9 60 Zinc iron oxide (franklinite), ZnPejO^ 9m 60 Zinc manganese oxide

(hetaerolite), ZnMnjO.. 10m 61 Zinc molybdenum oxide, ZnjMOjO, 7m 173 Zinc oxide (zincite), ZnO 2 25

Vol. or sec. Page

Zinc selenide, ZnSe 3 23 Zinc silicate (willemite), ZnjSiO, 7 62 Zinc silicon fluoride hydrate, ZnSiF6-6H20 . . 8 70 Zinc sulfate (zinkosite), ZnSO„ 7 64 Zinc sulfate hydrate (goslarite),

ZnSO„-7H20 8 71 Zinc sulfide (wurtzite), alpha ZnS (hexagonal) 2 14 Zinc sulfide (sphalerite), beta ZnS (cubic) ... 2 16 Zinc telluride, ZnTe 3m 58 Zinc tin oxide, ZnjSnO, 10m 62 Zinc tungsten oxide (sanmartinite), ZnWO^ . . 2m 40

Zirconium, alpha, Zr 2 11 Zirconium hydride, ZrHj 5m 60 Zirconium iodate, Zr(I05), Im 51 Zirconium nitride, ZrN 5m 80 Zirconium oxide, ZrO 5m 81 Zirconium phosphide. ZrP 4m 75 Zirconium silicate, zircon, ZrSiO, 4 68 Zirconium sulfate hydrate, Zr(SO,)2-4H20 7 66

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

126
CUMULATIVE ORGANIC INDEX

Vol or sec. Page

4-Acetyl-2 -fluorodiphenyl, C,,Hi,PO 8m 91 Alanine. L, CHjCHNHjCOjH 8m 93 Ammonium acetate, NH4-CHjCOj 8m 95 Ammonium formate, NH^HCOj 11m 9 Ammonium oxalate hydrate (oxammite),

(NHJjCjC-H^O 7 5 Ammonium yttrium oxalate hydrate.

NH,Y(C,OJ,.H,0 8m 97 Ascorbic Acid, L-C^HjOe 8m 99 Azobenzene, C.HjNNC.H, 7m 86 Cadmium hexaimidazole nitrate, Cd(C3H4N2)6(N03)2 8m 23 Calcium formate, Ca(HCOj)j 8 16 Calcium malate hydrate,

Ca(02C)2(CH2CHOH)-2H20 10m 76 Copper glutamate hydrate,

Cu(02C)2(HjNCHCH2CH2>2H20 7m 110 Copper tetrapyrazole chloride,

Cu(C,H,N2),Cl2 8m 31 Cysteine, L, HSCH2-CH(NH2)-COOH 11m 86 Dibenzoylmethane, (CeHsCO^CH^ 7m 115 bis-(o-Dodecacarborane), C^BjoHjj 6m 7 Glucose. D, alpha, (dextrose), C^HijO^ 11m 28 Glyoxime, HjCjCNOH)^ 8m 102 Hexamethylenediammonium adipate.

(CHj)4(C02HjN)2(CH2)6 7m 121 Holmium ethylsulfate hydrate,

HoL(C2H5)SOj,-9Hp Im' 18 Hydroquinone, gamma, H0C(,H,OH 8m 107

Iron oxalate hydrate

(humboldtine) FeCjO„-2H20 10m 24 Lead formate, PWHCOj)^ 8 30 Lithium oxalate, Li,C,04 10m 34 Mercury o-phthalate, C6H4(C02Hg)2 10m 113 Methyl sulfonanilide, C^HsNHSOaCH, 9m 78 N-Methylphenazinium-7 ,7,8,8-tetracyanoquinodimethanide, C,,H,,N^ 7m 146

Vol. or sec. Page

2-Naphthylamine, N-phenyl-, C^oH^NHC^H, . . 6m 29 Neodymium ethylsulfate hydrate,

NdUC^H^ )S0,|,-9H,0 9 41 Nickel hexaimidazole nitrate, Ni(C,H,Nj),(NO,)2 7m 27 Nickel tetrapyrazole chloride, Ni(C3H,N2)4Cl2 8m 44 Octahydro-1 .3,5,7-tetranitro-l ,3,5,7-tetrazo- cine (alpha HMX) C^H.N.O, 11m 100

Octahydro-1 ,3 ,5,7-tetranitro-l ,3,5,7-tetrazo- cine (beta HMX) C^H.N.O, 11m 102 Palladium bis-(N-isopropyl-3-ethylsalicylaldiminate), Pd(C,2H,eNO)2 7m 144 Pimelic acid, (CH2)5(C02H)2 7m 153 Potassium formate-formic acid complex,

KOjCH-HO^CH 9m 93 Potassium hydrogen o-pthalate,

C,H4(COOH)(COOK) 4m 30 Potassium oxalate hydrate, KjC^O^.H^O 9m 39 Potassium oxalate perhydrate, KjCjO^.HjOj .. 9m 96 Reserpine, C33H40N2O, 8m 123 Rubidium oxalate perhydrate, RbjCjO^.HjOj .. 9m 102

Silver oxalate, Ag^Cfi^ 9m 47 Sodium D-tartrate hydrate,

(CHOH-CO,Na)2.2H20 11m 110 Sodium oxalate, Na^C^O^ 6m 70

Strontium formate, Sr (CHOj)^ 8 55 Strontium formate hydrate, Sr(CH02)2-2H20

(orthorhombic) 8 56 Sucrose, C.jHjaOu 11m 66

Tartaric acid, D, (CHOHC02H)2 7m 168 Trimethylammonium chloride, (CH3)3NHC1 ... 9m 113

2,4,6-Trinitrr)phenetole, C2H50C6H2(N02)3. . . 8m 152 Urea, CO(NH2)2 7 61 uric acid, C5H4N4O3 8m 154 Zinc diinidazole chloride, Zn(C3H4N2)2Cl2 ... 7m 123 Zinc glutamate hydrate,

Zn(02CCHNH2CH2CH2C02)-2H20 7m 170

127
CUMULATIVE MINERAL INDEX

Vol. or sec Page

;Alabandite. MnS 4 11 Alum, KAl(S0jj-12H,0 6 36 Ammonia-niter, NH.NO, 7 4 .Anatase, TiO, (revised) 7m 82

Andradite, CajFe^Si ,0,^ 9 22

Anglesite, PbSO, 3 67 Anhydrite, CaSO, 4 65 Antimony, Sb 3 14 Aphthitalite, K3Na<S04)2 6m 52

Aragonite, CaCO, 3 53

Arcanite, K^SO, 3 62

Argentite, Ag^S 10 51 Arsenic, As 3 6 Arsenolite, As^O, 1 51

Aurostibite, AuSb^ 7 18 *Azurite, Cu3(OH),(C03), 10 30

Barite , BaSO. (revised) 10m 12

Berlinite, AlPO^ 10 3 Berndtite, SnS, 9m 57 Beryl, Be,Al2(Si03), 9 13 Bischofite, MgClj-GHaO Um 37 Bismite. (alpha) BijO, 3m 17 Bismoclite, BiOCl 4 54 Bismuth, Bi 3 20

Bismuthinite. Bi^S, (revised) 5m 13 *Bloedite, Na,Mg(SOJ2-4HjO 6m 63 Bohmite, Al.Oj-H^O 3 38

Bromellite, BeO 1 36

Bromyrite. AgBr 4 46

•Brookite, TiO, 3m 57

Brucite, Mg(OH)j 6 30 Bunsenite, NiO 1 47

Burkeite, Na^COj (SO,)^ 11m 52 Butlerite, FeS04(0H)-2H,0 10m 95

Calcite, CaCO, 2 51 Calomel, Hg.Clj 1 72

Carnallite, KMgClj-BHjO 8m 50

Cassiterite, SnO^ 1 54

Celestite, SrSO, 2 61

Cerargyrite, AgCl 4 44

Cerianite, CeOj 1 56 Cerussite, PbCO, 2 56

Cervantite, Sb,0, 10 8 Chalcocyanite, CuSO. 3m 29 Chloraluminite, AICI3.6H2O 7 3 Chlorocalcite, KCaCl, 7m 36 Chloromagnesite, MgClj 11m 94 Chrysoberyl, BeAl^O, 9 10 Cinnabar, HgS 4 17 Claudetite. As^O, 3m 9 Clausthalite, PbSe 5 38 Copper, Cu 1 15 Cordierite, MgjAl^SijOijKhexagonal) Im 29 Cordierite, Mg^Al^SijO,, (orthorhombic) Im 28 Corundum, Al^O, 9 3 Cotunnite, PbCl, 2 45

Covellite, CuS 4 13 Cristobalite, (alpha or low) SiO^ (revised) ... 10 48

Cristobalite, (beta or high) SiO^ 1 42

*Cryolithionite, LijNajAljF,, 9m 23 Cryptohalite, (NH,)2SiFj 5 5 Cuprite, Cu^O 2 23 Diamond, C 2 5

•Natural mineral. M— Monagraph 25.

Vol. or

sec. Page

Diaspore, Alfi^hfi 3 41 Diopside, CaMg(SiO,)2 5m 17 Dravite, NaMg,Al^B3Si,0„(OH)„ '. 3m 47

Eitelite, Na2Mg(C03)2 Um 56

Elpasolite, K^NaAlF^ 9m 43 Enstatite, MgSiO, 6 32 Epsomite, MgSO.-THjO 7 30 Eschynite, CeNbTiO^ 3m 24 Eskolaite, Cr^Oj 5 22

Ettringite, AljOj-eCaO-SSOj-SlHjO 8 3 Fairchildite, K2Ca(C03)j 8m 48

Fluorapatite, Ca5F(POJ, 3m 22

Fluorite, CaF^ 1 69

Forsterite, Mg^SiO, 1 83

Franklinite, ZnFe^O^ 9m 60

Fresnoite, Ba^TiSi^Oj 9m 14 Gahnite, ZnAl^O, 2 38

Galaxite, MnAl,0, 9 35 Galena, PbS 2 18 Geikielite, MgTiO, 5 43

Gersdorffite, NiAsS Im 35

Glauberite, Na,Ca(S04)2 6m 59 Gold, Au 1 33

Goslarite, ZnSO,-7H20 8 71 Greenockite, CdS 4 15 Groutite, MnO(OH) 11m 97

Halite, NaCl 2 41 Hausmannite, MnjO, 10m 38 Hemimorphite, Zn,(OH),Si,0,-H,0 2 62

Hetaerolite, ZnMn^O^ 10m 61

Hieratite, K^SiF, 5 50 Huebnerite, MnWO, 2m 24 Humboldtine. FeC,04-2H,0 10m 24 Humite, 3Mg3SiO,-MgF2 Im 30

Hydrophilite, CaCl^ Um 18

lodyrite, Agl 8 51

Iron, alpha Fe 4 3 Jacobsite, MnFe,0, 9 36 Julgoldite, CajFe3Si30,„(OH,0)2(OH)2 10m 72 Langbeinite, K2Mg2(S04), 6m 40 Lead, Pb 1 34 Leucophanite, NaCaBeFSijOs 8m 138

Litharge, PbO (red) 2 30 Lithiphosphate, LijPO, 4m 21 Loellingite, FeAs^ 10 34 Magnesite, MgCO, 7 28 Magnetite. Fefi, 5m 31 Malachite, Cu,(OH),CO, 10 31 Manganolangbeinite, K2Mn2( 804)3 6m 43 Manganosite, MnO 5 45

Marshite, Cul 4 38 Mascagnite. (NH4)2S04 (revised) 9 8 Massicot, PbO (yellow) 2 32 Matlockite, PbFCl 1 76

Melanterite, FeS04-7H20 8m 38 Meliphanite, Na.63.Cai.3,BeAl.i3Si,.,,06.25F.,5 8m 135 Metacinnabar, HgS 4 21 Miargyrite, AgSbS^ 5m 49

Millerite, NiS Im 37 Minium, Pb,04 8 32

Mitscherlichite, KjCuCl,.2Hj0 9m 34 Molybdenite, MoS^ 5 47 Molybdite, MoO, 3 30 Montroydite, HgO (revised) 9 39

Mullite, 3Al,03-2SiO, 3m 3 Nantokite, CuCl 4 35

128
CUMULATIVE MINERAL INDEX—Continued

Vol. or sec. Page

Newberyite, MgHPO..-3H,0 7m 139

Niter, KNO, 3 58

Nitrobarite, Ba(N03)2 (revised) 11m 14 Norbergite, MgjSiO,-MgPj 10 39 Oldhamite, CaS 7 15 Otavite, CdCO, 7 11 Oxammite, {NHJ2C20.,-H20 7 5 Palladium, Pd 1 21 •Paratellurite, TeOj 10 55

Paratellurite, TeO^ 7 56

Partridgeite, alpha Mn^Oj (revised) Urn 95 Periclase, MgO 1 37 Perovskite, CaTiOj 9m 17 •Phenacite, Be^SiO. 8 11 Picrochromite, MgCr^O^ 9 34

Picromerite, K2Mg(S04)2-6H20 8m 54

*Pirssonite, Na^Ca (C03)j.2H20 9m 106

Platinum, Pt 1 31 Portlandite. Ca(0H)2 1 58 Powellite, CaMoO., 6 22

Pyrargyrite, AgjSbSj 5m 51 Pyrite, PeS^ 5 29 •Pyroaurite, Mg,Fe,CO,(OH),^4H,0, phase II 10m 104

Pyrolusite, jg-MnOj 10m 39 Pyrope. Mg,Al,(SiO,)3 4m 24

•Quartz, SiO^ (alpha or low) 3 24 Rammelsbergite, NiAs^ 10 42

Retgersite, NiSO.,-6HjO 7 36 Rhodochrosite, MnCO, 7 ' 32

Rutile, TiO, (revised) 7m 83

Safflorite, CoFeAs^ 10 28 Sal-ammoniac, NH^Cl 1 59 Sanmartinite, ZnWO, 2m 40 Scacchite, MnClj 8m 43 *Scheelite, CaWO, 6 23 Selenium, Se 5 54

Selenolite, SeO, (revised) 7m 60

Sellaite, MgF^ 4 33 Senarmontite, Sbfi, 3 31

Silver, Ag 1 23

Silver, Ag (reference standard) 8m 2 •Sjogrenite, Mg^Pe,C03(OH),s-4HjO, phase I 10m 103

Skutterudite, CoAs, 10 21 Smithsonite, ZnCO, 8 69

Vol. or

sec. Page

•Sodalite, Na.Si,^Al„0,^Cl, 7m 158

Soda-niter, NaNO, 6 50

Sphalerite, ZnS 2 16 Spherocobaltite, C0CO3 10 24

Spinel, MgAl^O^ (revised) 9m 25

Stibnite, Sb^Sj 5 6

Stolzite, PbWO< (revised) 5m 34

Strontianite, SrCO, 3 56

Struvite. MgNH^PO^-eH^O 3m 41

Sulfur, S (orthorhombic) 9 54

Sylvite, KCl 1 65 Tantalum, Ta 1 29

Tellurium, Te 1 26 Tellurite, TeO^ 9 57 Tellurobismuthite, Bi^Te, 3m 16 Tenorite, CuO 1 49 Teschemacherite, NH,HC03 9 5 Thenardite, Na,SO„ 2 59 Thermonatrite, Na,C03-H30 8 54 'Thomsenolite, NaCaAlPs-HjO 8m 132

Thorianite, ThOj 1 57

Thortveitite, Sc,Si,0, 7m 58 Tiemannite, HgSe 7 35

Tin, alpha Sn (cubic) 2 12 Tin, beta Sn (tetragonal) 1 24 *Topaz, Al,SiO„(F,OH)3 Im 4 Trevorite, NiFe.O, 10 44 Tschermigite, NH,.Al(SOJ,.12H,0 6 3 Tungstenite, WS, 8 65

Uraninite, UO, 2 33 Uvarovite, Ca,Cr,(SiOJ, 10 17 Valentinite, SbjO, . . 10 6 Villiaumite, NaF 1 63

Willemite, Zn,SiO, 7 62

Witherite, BaCO, 2 54

Wulfenite, PbMoO. 7 23

Wurtzite, ZnS 2 14 *Xanthoconite, AgjAsS, 8m 126 Xenotime, YPO. 8 67 Zinc, Zn 1 16 Zincite, ZnO 2 25

Zinkosite, ZnSO„ 7 64 Zircon, ZrSiO. 4 68

<r U. S. GOVERNMENT PRrNTING OFFICE : 1974—542-653/137

Natural mineral, m—Monograph 25.

129
FORM NBS-114A (1-71) U.b. Utnl. \Jr \^ \Jn\ IVl

,

BIBLIOGRAPHIC DATA

SHEET

1 PIIRT If" AT TOM OR RPPORT MO

NBS-MN 25, Section 11

2 • Gov t Ac cc s s I on No.

3. Recipient s Accession No.

4. TITLE AND SUBTITLE

Standard X-ray Diffraction Powder Patterns

Section 11 Data for 70 Siobstances

5. Publication Date February 1974

6. Performing Organizsitton Cocie

7. AUTHOR(S)Howard E. Swanson, Howard F.McMurdie, Marlene C. Morri;

-oise H, Evans, Boris Paretzkin, Johan H. de Groot & Simon J. Can

Performing Organization

9. PERFORMING ORGANIZATION NAME AND ADDRESS

NATIONAL BUREAU OF STANDARDS

DEPARTMENT OF COMMERCE

WASHINGTON, D.C. 20234

10. Project/Task/Work Unit No. 3130163

11. Contract/Grant No.

12. Sponsoring Organization Name and Address

Same as 9.

13. Type of Report & Period Covered

Interira

1 4, Sponsoring Agency, Code

15. SUPPLEMENTARY NOTES

16. ABSTRACT (A 200-word or less factual summary of most significant information. If document includes a significant

bibliography or literature survey, mention it here.) Standard x-ray diffraction patterns are presented for 70 siibstances. Fifty-two of these

patterns represent experimental data and 18 are calculated. The experimental x-ray

powder diffraction patterns were obtained with an x-ray diffractometer • All d-values

were assigned Miller indices determined by comparison with computed interplanar spacings

consistent with space group extinctions. The denisities and lattice constants were

calculated, and the refractive indices were measured whenever possible. The calculated

x-ray powder diffraction patterns were computed from published crystal structure data.

Both peak height and integrated intensities are reported for the calculated patterns.

17. KEY WORDS (Alphabetical order, separated by semicolons)

Crystal structure; integrated intensities; lattice constants; peak intensities, powd>

patterns; reference intensities; standard; x-ray diffraction

18. AVAILABILITY STATEMENT 19. SECURITY CLASS

(THIS REPORT)

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134

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