standard X-ray Diffraction

Powder Patterns

^v^iSection 10-Data for 84 Substances

^•2. —

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

lliloise H. Evans, and Boris Paretzkin

Assisted by Johan H. deGroot and Simon J. Carmel

Institute for Materials Research

-y.J National Bureau of Standards

' Washington, D.C. 20234

U.S. DEPARTMENT OF COMMERCE, Refer G. Peterson, Secretary

NATIONAL BUREAU OF STANDARDS, Lawrence M. Kushner, AcUng Director,

Issued November 1972
Library of Congress Catalog Card Number: 53—61386

National Bureau of Standards Monograph 25

Section 10—Data for 84 Substances

Nat. Bur. Stand. (U.S.), Monogr. 25—Sec. 10,161 pages (Nov. 1972) CODEN: NBSMA6

For sale by the Superintendent of Documents, U.S. Government Printing Office, Washington, D.C. 20402 (Order by SD Catalog No. C13.44: 25/Sec. 10). Price $2.00
CONTENTS

Page

Introduction 1

Experimental patterns: Ammonium aluminum sulfate, NH^AKSO^)^ 5 Ammonium copper bromide hydrate, (NH^)2CuBr^"2H20 .. 6 Ammonium iodate, NH^IOj 7 Ammonium iron sulfate, NH^Fe(S0^)2 8 Ammonium magnesium aluminum fluoride, NH^IVIgAIFg ... 9 Barium bromide fluoride, BaBrF 10 Barium chloride fluoride, BaCIF 11 Barium sulfate (barite), BaSO^ (revised). 12 Cadmium ammine chloride, Cd(NH3)2Cl2 14 Cadmium fluoride, CdF^ 15 Cadmium manganese oxide, CdMn^G^ 16 Calcium chloride fluoride, CaClF 17 Calcium platinum oxide, Ca^PtOg 18 Cesium cadmium bromide, CsCdBrj (h-exagonal) 20 Cesium manganese fluoride, CslVlnFj 21 Holmium fluoride, HoF^ 23

Iron oxalate hydrate (humboldtine) FeC204*2H20 24 Lead bromide fluoride, PbBrF 25 Lead fluoride iodide, PbFI 26 Lead oxide sulfate, PbjO^SO^ 27 Lead tin oxide, Pb2Sn04 29

Lithium gallium oxide, LiGa02 31 Lithium iodate, LilOj (tetragonal) 33 Lithium oxalate, 112^20^ 34 Magnesium manganese oxide, IVlglV!n204 35 Magnesium nickel oxide, MgNi02 36 Magnesium tin oxide, Mg2Sn04 37 Manganese oxide (hausmannite), MUjG^ 38 Manganese oxide (pyrolusite), beta, Mn02 39

Mercury amide chloride, HgNH2CI 40 Potassium magnesium fluoride, K2MgF4 42 Potassium magnesium selenate hydrate, K2Mg(Se04)2-6H20 43 Potassium nickel fluoride, K2NiF4 45 Potassium zinc fluoride, K2ZnF4 46 Rubidium copper chloride hydrate, Rb2CuCl4*2H20 47 Sodium calcium silicate, Na2CaSi04 48 Sodium lanthanum molybdenum oxide, NaLa(Mo04)2 48

Strontium aluminum hydroxide, Sr2Al2(OH)j2 50

Strontium aluminum oxide, Sr3Al20g 52

Strontium bromide fluoride, SrBrF 54

Strontium chloride fluoride, SrCIF 55

Strontium manganese oxide, SrMnO^ (hexagonal)l 56

Strontium manganese oxide, SrMnOj (cubic) 58 Zinc ammine chloride, Zn(NH3)2Cl2'- 59 Zinc cobalt oxide, ZnCo204 60

Page

Zinc manganese oxide (hetaerolite), ZnMn20^ 61 Zinc tin oxide, Zn2Sn04 62

Calculated patterns: Barium bromide, BaBr2 63 Barium iodide, Bal2 66 Boron oxide, B2O3 phase 1 70 Calcium iron silicate hydroxide, julgoldite, Ca2Fe3Si30jo(OH,0)2(OH)2 72 Calcium malate hydrate, CaC4H405-2H20 76 Cesium lithium cobalt cyanide, CsLiCo(CN)g 79 Chromium fluoride, CrFj 81 Cobalt ammine iodide, Co(NH3)gl3 83

Cobalt fluoride, C0F2 85 Copper ammine selenate, Cu(NH3)^Se04 87 Copper ammine sulfate hydrate, Cu(NH3)4SO^'H20 90 Copper uranium oxide, CuUO^ 93

Iron sulfate hydroxide, butlerite, FeS04(OH)-2H20 95 Lithium aluminum, LigAI^ 98

Lithiun selenide, Li2Se 100

Lithium sulfide, Li2S 101 Lithium telluride, Li2Te 102 Magnesium iron carbonate hydroxide hydrate,

sjogrenite, MggFe2C03(OH),g-4H20, phase I 103 Magnesium iron carbonate hydroxide hydrate,

pyroaurite, MggFe2C03(OH)ig-4H20, phase II 104 Manganese fluoride, MnF2 105 Mercury bromate, Hg(Br03)2 107 Mercury bromide, HgBr2 110

Mercury phthalate, CgH4(COOHg)2 113 Molybdenum arsenide, MO2AS3 115

Nickel bromide, NiBr2 119

Nickel fluoride, NiF2 121 Nickel yttrium, Ni3Y 123 Potassium oxide, K2O 125 Potassium seleniae, K2Se 126 Potassium sulfide, K2S : 127 Potassium telluride, K2Te 128 Sodium hydrogen phosphate, Na3H(P03)^ 130 Sodium oxide, Na20 134 Sodium selenide, Na2Se 135 Sodium silicate, beta, Na2Si205 136 Sodium sulfide, Na2S 140 Sodium telluride, Na2Te 141

Cumulative index to Circular 539, Volumes 1 through 10, and Monograph 25, Sections 1 through 10 143

Cumulative mineral index 155

1x1
Errata

Monograph 25

Section 5, pg. 12. The journal reference for Glasser and Dent Glasser (1963) should

be J. Am, Coram. Soc. 46, 377.

Section 8, pgs. iii, 135, 164, 166. On each page.change the subscript for silicon in the formula for meliphanite (sodium calcium beryllium aluminum fluorosilicate). The silicon subscript should be 1.87.

Section 9, pg. 36. In the 1st column of the table, line 15, 1.4287 should read 1.4096.

Section 9, pg. 6. In the 3rd column of the table, line 9, the entry 320 should read

230.

Section 9, pg. 1, column 2; 11th row of text from botton, Avogadro's number should

read (6.02252x10")

STANDARD X-RAY DIFFRACTION POWDER PATTERNS

NBS Monograph 25, Sections 4 thru 10 are available from the Superintendent of Documents, U.S. Government Printing Office, Washington, D.C., 20402 as follows;

NBS Monograph 25, Section 4, 55 cents; Section 5, 55 cents; Section 6, 60 cents; Section 7, $1.50; Section 8, $1.50; Section 9, $1.25. Remittance from foreign countries should include an additional one-fourth of the purchase price for postage.

(Order by SD Catalog No. C 13.44:25/Sec.-)

Those wishing to be notified of future issues should send mailing address to the Government Printing Office.

NBS Monograph 25, Section 2 and 3, and Circular 539 Volumes 1,2,5,8, and 10 may

be obtained from Mr. Howard E. Swanson, Room A221, Materials Building, National Bureau of Standards, Washington, D.C. 20234.

The following "out of print" copies may be obtained from the National Technical

Information Service, 5285 Port Royal Road, Springfield, Virginia, 22151. These publications will be identified with a "PB" number which must be used in ordering. The

publications are $6.00 each hardcopy and 95 cents each microfische. Foreign countries should include an additional $2.50 for each hardcopy and $1.50 for each microfische for postage. NBS Publication Number PB Number

Circular 539, Vol. 3 178 904

Circular 539, Vol. 4 178 905

Circular 539, Vol. 6 178 907

Circular 539, Vol. 7 178 908

Circular 539, Vol. 9 178 910

Mono. 25, Sect. 1 178 429
STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Section 10 - Data for 84 substances

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

Eioise H. Evans,^ and Boris Paretzkin^ Assisted by Johan H. deGroot^ and Simon J. Carmel

Standaid x-ray diffraction patterns are presented for 84 substances. Forty-seven of ttiese patterns represent experimental data and

37 are calculated. The experimental x-ray powder diffraction patterns were obtained with an x-ray diffradometer. All d-values were

assigned Miller indices determined by comparison with computed inlerplanar 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 sponsorship of the Joint Committee, the program at the National Bureau of Standards

contributes new data to this File. Our work also aids in the evaluation and revision of published x-ray data and in the development of diffraction techniques. This report presents

information for 84 compounds (47 experimental and 37 calculated patterns), and is the twentieth of the series of "Standard

X-ray Diffraction Powder Patterns.'"'

EXPERIMENTAL POWDER PATTERNS

Sample. The samples used to make NBS patterns were

obtained from a variety of sources or were prepared in small

quantities in our laboratory. Appropriate annealing, recrystallizing, or heating in hydrothermal bombs improved thequality

of most of the patterns. A check of phase purity was provided

by indexing the x-ray pattern.

'^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 functions in cooperation with

the American Ceramic Society, the American Crystallographic Association, the

American Society for Testing and H/laterials, 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 Sociele Francaisede

Mine'ralogie et de Cristallographie.

''see previous page for listing of other published volumes.

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

gram-immersion methods in white light, using oils standardized

in sodium light, in the refractive index range 1.40 to 2.1 [Hartshorne and Stuart, 1960]

.

The names of the sample colors were selected from the ISCC-NBS Centroid Color Charts [1965].

Structure, lattice coristants. 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] . A computer program [Evans et al., 1963] assigned hki's and refined the lattice constants. Cell refinement was based

only upon 29 values which could be indexed without ambiguity.

In indexing cubic patterns, multiple hk£'s were not reported; instead, we chose the single appropriate index having the largest h. The number of significant figures reported for d- values varied with the symmetry and crystallinity of each

sample. Unit cell constants and their standard errors were based on least-squares refinement of the variance-covariance

matrix derived from the unweighted A9 residuals. These standard errors derived by the computer program should be increased

in most cases. An increase should also be applied to all

lattice constant errors in earlier publications of this series.

Densities. These were calculated from the NBS lattice constants, the Avogadro number (6.02252 x lO^-'), and atomic weights based on carbon 12 [International Union, 1961] .

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 or occasionally cadmium oxide was
used in place of tungsten. If the internal standard correction varied along the length of the pattern, linear interpolations were used. To avoid aberrations at the very top of the peak, the reading of 29 was taken at a position 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 29. We have reported all data as Kaj peaks because the internal standard corrections for all regions were established in terms of the Kaj wavelength.

The internal standards used were of high purity (four 9's). The lattice constants used for them at 25 °C are given in the table below; the 29 angles were computeci using cell dimensions uncorrected for index of refraction.

Calculated 2e Angles CuKa, 1.54056A

hke

W o a = 3.16516A +.00004

a = 4.08641 A

±.00002

CdO o a = 4.69576A

+.00002

110 40.262

111 38.112 33.013 200 58.251 44.295 38.304

211 73.184 220 86.996 64.437 55.287 310 100.632

311 77.390 65.920 222 114.923 81.533 69.255

321 131.171 400 153.535 97.875 82.014 331 110.499 91.290 420 114.914 94.378 422 134.871 106.954

511 156.737 116.939 440 136.230

531 152.077 600 159.618

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 assumed to be 1.54056 A [Bearden, 1964].

Intensity measurements. It was found that samples

which gave satisfactory intensity patterns usually had an average particle size smaller than IOmIti, as recommended by Alexander et al. [1948]. In order to avoid the orientation effects which occur when powdered samples are packed or pressed, a sample holder was made that had in its top face a rectangular cavity which extended to one end of the holder. To

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

while the holder was held in a vertical position. Vifith 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 Fig. 2). If the sample

powder did not flow readily, or was prone to orient ex- cessively, 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 back- ground and were expressed in percentages of the intensity of the strongest line. At least three patterns for intensity measurements were prepared for each sample to check reproducibility.

Reference intens ity, For reference 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 Figs. 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 corundum (hexagonal 113 reflection). Ina 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 are not readily available for experimental work, powder patterns were calculated from published crystal structure data. The FORTRAN program used

for the computations was developed by Smith [1967] ana

modified somewhat at NBS.

Lattice parameters. Before the computations of the patterns, corrections were made as necessary in the published parameters to make them consistent with the revised value of the copper wavelength^ [Bearden, 1964]; specifically, the published parameter in A was multiplied by 1.00004. Both the altered parameter and the original published value are given.

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] on pages 202 (Table #3.3olA), 210 (#3.3.1B), 213

(#3.3.2A), and 214 (#3.3.2B). Corrections were made for dis- persion if the authors had done so.

Thermal parameters. The computer program used

thermal parameter data of only two forms: the isotropic B's and

anisotropic iS^.'s; other thermal parameters were converted to one of those 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, we used approximately

equivalent isotropic parameters, calculated from the equation:

B-4

'P11P22P33 n 1 a'W2
Integrated intensities. Intensity calculations were

based on the copper Ka; wavelength, 1.54056 A, determined by Bearden [19641. The integrated intensities were computed

from formula (1):

(1) I = (Lp) (FAC)

where F is the standard structure factor

FAC is the powder multiplicity

and Lp - 1^2cos^29

. 2 sinecose

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 had been derjved using formula (1).

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 as 0.075° at 40° {le, CuKa^). 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 le values usually cannot be experimentally resolved; therefore one composite peak was

calculated in such instances. The le angle of this peak was

Figure 1

assigned the hkc of the reflection having the greatest inte- grated intensity; a plus sign (+) was used to indicate additional hke's. REFERENCES

Alexander, L., H.P. Klug, and E. Kummer (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. NYQ-10586.

Evans, H.T. Jr., D.E. Appleman, and D.S. Handwerker (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 A. Stuart (1960). Crystals and tne Polarizing Microscope (Edward Arnold and Co., London,

3rd Ed).

International Tables for X-ray Crystal lograptiy, I (1952). (The

Kynoch Press, Birmingham, England^ Ibid. Ill (1962), pgs, 202, 210, 213, 214.

International Union ot 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

B328, Chemistry Building, National Bureau of Standards, Washington, D.C. 20234. $5.00 per set. Paiache, C, H. Berman, and C. Frondel (1944). Dana's System

of Mineralogy (John Wiley & 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 Radiation Laboratory, Livermore, Cahf. 94551.

Figure 2

Ammonium aluminum sulfate, NH^AKSO^)^

Sample

Ammonium alum, NHi+Al ( $04)2-1 2H2O, was heated at 400 °C for five hours, then sealed in glass and heated at 500 °C for five hours. The sample was hygroscopic and patterns were prepared with the sample in a dry mount.

Color

Colorless

Structure

Hexagonal, P321 (150), Z=l , isostructural with many other dehydrated alums. The structure of

KAl(S0it)2 was determined by Vegard and Maurstad

[1929].

NBS lattice constants: ^ a= 4.7373(2)A

c= 8.2814(4)

Density , (calculated) 2.446 g/cm'

Reference intensity

'^'corundum'

Additional patterns

1. PDF card 3-320 [Dow Chemical Co., Midland,

Michigan]

References

Vegard, L. and A. Maurstad (1929). 519.

Z. Krist. 69,

Internal standard W, a = 3.16516 A

CuKoj A = 1.54056 A; temp. 25 °C

a [A) / hkl 20

8.28 60 001 10.68 4.14 1 002 21.42

3.678 100 101 24.18

2.915 30 102 30.64 2.759 9 003 32.42

2.368 15 110 37.96

2.291 2 103 39.30

2.211 3 in 39.54

2.071 2 004 43.68

2.056 3 112 44.01

2.051 2 200 44.11

1 .991 3 201 45.51

1 .849 7 104 49.25

1 .839 8 202 49.53

1 .798 1 113 50.73

1 .6563 1 005 55.43

1 .6467 3 203 55.78

1.5587 2 114 59.23

1 .5504 1 210 59.58

1 .5362 2 105 60.19

1 .5245 7 211 60.70

1 .4574 4 204 63.81 1.4526 5 212 64.05

1 .3805 1 006 67.83

1 .3672 6 300 68.58

1 .3572 5 115 69.16

1 .3493 2 301 69.62

1 . 3084 1 106 72.13

1 .2410 3 214 76.73

1 .2254 1 303 77.89

1 .1924 1 116 80.48

1 .1842 2 220 81 .15

1 .1450 2 206 84.56

l!l367 1 107 85.32

1.1272 3 311 86.21

1.0971 2 312 89.19

1 .0582 1 117 93.42

1.0545 1 305 93.85

1 .0519 1 313 94.15 1.0310 1 216 96.68
Ammonium copper bromide hydrate, (NHJ CuBr -IH 0

4 2 4 2

Sample

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

mt^Qr and CuBr2.

Color

Unground: medium olive green

Ground: brilliant yellow green

Optical data

Uniaxial (-), Nq=1.770, Ng=1.725

Structure

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

with (NHj2CuCl4-2H20 [Rassenfosse et al.,1933,

and Silbertstein, 1936]. The structure of

(NHit)2CuCl4-2H20 was determined by Hendricks

and Dickinson [1927].

NBS lattice constants:

a = 7.952(1)A

c = 8.272(1)

Density

(calculated) 3.321 g/cm

Reference intensity

i/l comtKlum

2.6

References

Chrobak, L. (1934). Z. Krist. 88, 35. Hendricks, S.B. and R.G. Dickinson (1927). J. Am. Chem. Soc. 49, 2149. Rassenfosse, A., J. Melon, and H. Brasseur

(1933). Bull. Soc. Roy. Sci. Liege 2, 32. Silberstein, A. (1936). Compt. Rend. 202A, 1196.

Internal standard W, a = 3.16516 A

CuKqi a = 1.54056 A; temp. 25 "C

/ia /A 1 (/ij I uri 20(°)

5.73 40 101 15.46

5.62 20 110 15.76 4.133 90 002 21 .48 3.978 35 200 22.33

3.557 30 210 25.01

3.334 11 112 26.72

3.269 11 211 27.26 2.864 100 202 31 .20 2.812 75 220 31 .80 2.696 25 212 33.20

2.606 4 103 34.39 2.527 2 301 35.50 2.515 2 310 35.67 2.325 35 222 38.69 2.206 5 320 40.88

2.178 3 213 41.42

2.131 5 321 42.39 2.068 18 004 43.74

1.988 12 400 45.60

1 .946 7 322 46.63

1 .942 8 114 46.74

1 .929 10 410 47.07

1 .875 4 330 48.51

1 .834 6 204 49.66

1.788 11 214 51 .03

1 .7481 12 412 52.29

1 .7221 2 323 53.14

1.7072 3 332 53.64

1 .6659 17 224 55.08

1 .6338 7 422 56.26

1.6200 2 105 56.78

1 .5911 3 430 57.91 1.5597 3 510 59.19

1 .5085 2 324 61 .41

1 .4997 2 215 61.81

1.4842 4 432 62.53

1 .4591 2 512 63.73

1 .4330 5 404 65.03

1 .4107 6 414 66.19

1 . 3886 2 334 67.38

1 .3786 2 006 67.94

1 .3070 3 610 72.22

1 .3025 4 206 72.51

6
Ammoniuin iodate, NH.IO, ' 4 3

Sample

The sample was prepared by evaporating a mix- ture of the solutions of NH^OH and HIO3.

Color

Colorless

Optical data

Biaxial (+) N ^ 1.785, 2V is large. The sample

was highly twinned.

Structure

Orthorhombic, PcZjn (33), Z = 4 [Crane et al .

,

1969].

NBS lattice constants:

a = 6.4095(5)a

b = 9.1706(5

c = 6.3811(4)

Density

(calculated) 3.417 g/cm^

Reference intensity

i/l cofundum

4.8

Additional patterns

1 . Crane et al . [1969]

Polymorphism

At 85 °C a first order transition to a non-po- lar phase occurs [Crane et al . , 1969].

0 Internal standard W, a - 3.16516 A

CuKoj ^ = 1.54056 A; temp. 25 °C

d(A) / hkl 20(0)

5.26 1 110 16.84 4.586 65 020 19.34 4.523 90 101 19.61 4.057 3 111 21 .89 3.220 100 121 27.68

3.190 35 002 27.95

3.013 3 012 29.62

2.865 1 201 31.19

2.760 1 130 32.41 2.732 2 211 32.75

H (A) I hkl - ( )

2.626 14 220 34.11 2.618 ] ] 022 34.22 2.533 1 131 35.41 2.427 1 221 ,122 37.01 2.292 14 040 39.27

2.260 20 202 39.85 2.206 2 032 40. 87 2.088 1 1 32 43. 30 2.046 18 141 44.24

2.027 25 222,301 44.67

2.019 1

8

103 44.86

1 .971 <1 1 1

3

46.00

1 .862 14 042 48.87

1.854 18 321 49.11

1 .848 20 123 49.27

1 . 7428 ] 31

2

52 .46

1 .7394 <1 213 52.57

1 .6857 <1 1 33 54.38

1.6097 10 242 57.18

1 .6022 4 400 57.47

1 . 5949 3 004 57.76

1 .5283 3 060 60.53

1 .5181 7 341 60.98

1 .5150 10 143 61 .12

1 .5072 7 303,024 61 .47

1 .4872 1 313 62. 39

1 .4479 6 161 64 .28

1 431

8

8 323 40? 65.09

1 .4281 6 204 65.28

1 .4115 <1 214 66.15

1 .3914 <1 350 67.23

1 . 3794 3 260 67 .89

1 . 3665 3 422 68. 62

1 .3638 4 224 68! 78 1.3521 <1 333 69.46

1 . 31 35 2 440 71 .81

1 . 3094 1 044 72.07

1 . 2660 3

'

262,314 74. 95

1 .2596 3 343 75 ".40 1.2570 2 501 75.58

1 .2187 4 163 78.40

1 .2145 6 442 78.73

1 .2121 6

''i A A COT 244 ,521 78.91

1 .2078 4 125 79.25

1 .1463 <1 080 84.44

1 .1303 <1 404 85.92 1.1112 1 181 87.77

Reference

Crane, G. R. , J. G. Bergman Jr. and A. M. Glass

(1969). J. Am. Ceram. Soc. 52, 655.

7
Ammonium iron sulfate, NH^Fe(S0^)2

Sample

The sample was made by heating

at about 250 °C overnight.

^^Fe(S0O2•12H20

Color

Yellowish whi te

Structure

Hexagonal, P321 (150), Z=l , isostructural with

many'other dehydrated alums. The structure of

KAl (504)2 was determined by Vegard and Maurstad

[1929].

NBS lattice constants

4.8392(1)A

8.3138(3)

Density , , (calculated) 2.620 g/cm^

Reference Intensity

I/I ^ - 0-6 ' corundum

Additional patterns

1. PDF card 3-35 [Vegard and Maurstad, 1929]

2. PDF card 9-9 [Taylor and Bassett, 1952]

References

Taylor, D. and J. Bassett (1952). J. Chem. Soc. 1952, 4431. Vegard, L.and A. Maurstad (1929). Z.Krist 69,519.

0 Internal standard W, a = 3.16516 A

CuKoj A 1.54056 A; temp. 25 °C

d (A) / hkl

8.30 65 001 10.65

4.191 6 100 21 .18 3.742 100 101 23.76

2.951 45 102 30.26

1.111 6 003 32.27 2A10 30 110 37.12 2.324 8 111 38.72

2.313 9 103 38.91 2.091 8 112 43.23

2.033 7 201 44.54

1 .871 14 202 48.63

1 .861 12 104 48.89

1 .822 4 113 50.02

1 .672 5 203 54.88

1 .663 2 005 55.19

a (A) T

I URL 20('>)

1 .583 3 ?in t- 1 u

1 .577 8 114 58 4Q

1 .556 12 21

1

59.35

1 .546 2 105 59!77

1 .480 8 212 62.71

1 .476 6 204 62.91

1 .397 11 300 66.92

1 .386 2 006 87.55

1 .377 5 301 68.02

1 .3750 5 213 68.14

1 .3702 8 1 1

5

00 . H 1

1 .3155 3 106 / 1 . uo

1 .2597 4 214 75.39

1 .2472 1 303 76

'.28

1 .2098 3 220 79.09

1 .2025 2 116 79.67

1 .1975 1 221 80.07

1 .1618 1 222 83.06

1.1592 2 304 83.29

1 .1557 3 206 83.60

1 .1512 5 311 84.00

1 .1428 2 107 84 76

1 .1194 3 312 1.0717 2 313 91 .90

1 .0694 3 305 92.16

1 .0456 1 224 94.90

1 .0428 2 216 95.23

1 .0395 3 401 008 95 . 63

1 .0334 1 IQl 96.39

1 .0159 2 402 98.62

1 .0146 2 314 98 . 79

1 .0087 2 108 99. 57 0.9838 1 306 103.07

.9800 2 403 103 '.62 .9782 3 225 103.90

.9551 1 321 118 107.51

.9526 1 315 107.92

.9503 2 217 108.30

.9367 4 322 no'.63

.9356 4 404 110.83

.9310 "1 208 111 .66 .9145 5 410 1 1 4. 77 !9113 3 226 115.39

.9084 2 323 115.98

.9020 <1 109 117.29

.8905 1 316 119.76

.8727 1 324 123.'i3 .8690 2 218 124.8^

.8630 1 119 126.39

8
Atninonium magnesium aluminum fluoride, NH.Mg'AIF,

Sample

The sample was precipitated by adding HF solution to an aqueous solution of MgCl2 , A1C13 , and NH4CI

.

Color

Colorless

Optical data

Uniaxial , N <1 .40

Structure

Cubic, face centered, structure similar to KsFeFg and other hexafl uorides , Z=4.

NBS lattice constant: ^ a = 9.9892(4)A

Density , (calculated) 1.221 i/cm'

Reference intensity

I/I corundum

1.0

0 Internal standard Ag, a = 4.08641 A

CuKa 1 Xr: 1.54056 A; tennp. 25 °C

d (A) I hkl

5.77 100 1 1

1

15.35 3.012 55 311 29.63

C . OOD 25 222 30.96 2.498 8 400 35.92 2.292 6 331 39.27

2.040 1

2

4?? Hue1 .923 20 511 M .11

\ . / DoU 20 440 51.72

1 .6886 7 531 54.28 1.5796 4 620 58.37

1 .5231 6 533 60.76

1 .5059 0 0 1 . Do

1 .4417 1 444 64.59

1

.

ovol 8 711 66.83

1 .3005 5 731 72.64

1 .2486 800 76.18

1 .1460 662 84.47

1 .1169 840 87.21

1 .0896 842 89.97

1 .0647 < 1 664 92.68

Additional patterns

1. PDF card 3-99 [Hanawalt et al . , 1938]

References

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

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

9
Barium bromide fluoride, BaBrF

Sample

The sample was prepared by melting a mixture of

BaBr and BaF2, grinding, and annealing at 400°C overnight.

Color

Colorless

Optical data

Uniaxial (-), Nq= 1.738, Ng= 1.724

Structure

Tetragonal, P4/nmm (129), Z=2, matlockite type,

by analogy. The structure Of PbClF (matlockite)

was determined by Nieuwenkamp and Bi jvoet[1932].

NBS lattice constants:

a= 4.5109(4)A - c= 7.443(1)

Density , (calculated) 5.180 g/cm^

Reference intensity

'^'corundwii=

References

Nieuwenkamp, W. and J.M. Bijvoet (1932). Z.Krist.

81, 469.

o Internal standard Ag, a = 4.08641 A

CuKa , A 1.54056 A; temp. 25 °C

d (A) I hkl

7.45 D nm 1 1 . o/ 3.86 30 101 23.01

O "7 O O i. 1 iLi 25 002 23.88

3.192 85 110 27.93

2.871 100 102 31 .13

2.483 2 36 . 1

5

2.422 45 112 37^09

40 200 39.93 2.174 12 103 41 .51 1.959 6 113 46.31

1 .949 ?l1 C I I 46.57

1.929 10 202 47 ".07

\ . OOU 1 004 48.92

1.773 35 212 51 .49

1 .720 19 104 53.21

1 .607 1 1

T

57.28

1.595 10 220 57!75

1 , ODD 6 213 58.96

1 .488 2 005 62.34

1 .4736 3 301 63.03

1.4659 3 222 63.40

1 .4264 9 310 65! 37

1 .410/ 2 105 66.03

1 .3941 6 302 67.08

1 .3676 12 214 68.56

1 . 3488 3 115 69.65

1 . 3318 7 312 70.67 1.2854 1 303 73.63

1 .2408 5 006 76.75 1.1960 2 106 80.19

1 .1860 7 322 81 .00

1 .1695 3 304 82.39

1 .1562 1 116 83.55

10
•^q,. Barium chloride fluoride, BaCIF

Sample

The sample was prepared by melting a stoichiometric mixture of BrF2 and BaCl2. The sample

was then ground and heated to 400 °C overnight.

Color

Colorless

Optical data

Uniaxial (-), N„= 1.660, N„= 1.648

Structure

Tetragonal, P4/nmm (129), 1=2, matlockite type,

by analogy. The structure of PbClF (matlockite)

was determined by Nieuwenkamp and Bi jvoet[1932l

Patel and Singh [1969] reported a somewhat lar- ger cell and a different space group.

NBS lattice constants:

a= 4.3936(4)^

0= 7.226(1)

Density , (calculated) 4.566 i/cm

Reference intensity

I/I

coiunduiTi 3.5

Additional patterns

1. PDF card 3-0304 [Dow Chemical Co., Midland,

Michigan].

References

Nieuwenkamp, W. and J.M. Bijvoet (1932). Z.Krist.

81, 469. Patel, A. R. and R. P. Singh (1969). J. Cryst.

Growth 5, 70.

Internal standard W, a = 3.16516 A

CuKaj A = 1.54056 A; temp. 25 °C

d (A) / hkl

7 99 14 001 12.25 3.756 1 u 1 <lo . 0/ 3.616 il't . ou

0 . 1 UD fin Tin 1 1 u 9G 79

9 7ftft L. . / OO J 'J 1 n? . uts

u . fuy 4 003 37.29

2.356 45 1 1 c JO'X'A

. 171 / 2.195 ?nn /1 1 no H 1 . Uo c \ \ c 18 1 UsJ A9 7Q

25 1 1 0 Z17 7c;

1 .897 25 211 47.92

1 !877 14 202 ZIR to Zlfi

. 40

1 .806 1 nn4 ouRn ZIQ . Hy

1 . 726 16 ^ 1 c RT n9

1 .670 1

3

1 ut R404 . y J

1 .6229 2 203 56.67

1 !5530 5 RQDy /17

. 4/

1 .5226 ao C \ o 7Q ou . /CS

1 44R1 4 nnR fiZl 04 /19 . 4(:

1 . oDU c ou 1 04 . y J

1 . H^DD 5 222 65.36

1.3894 u 0Ti1 nu fi7 T/I 0 / . 04 1.3730 ?c. 1 n^ fiR Do . 9RilO

1\ • O.J V^l^/ J 4 302 69.14

1 'K'K^') 1 . oo\jL 9 214 70.77

1 .3108 4 115 71 .98

1 .2971 7 312 72.86

1 .2518 2 303 75.95 1.2075 5 205 79.27

1 .2042 6 006 79.53

1 .1614 3 106 83.09

1 .1545 2 322 83.70

1.1376 3 304 85.24

11
Barium sulfate (barite), BaSO (revised)

Sample

BaCOs was treated with H2SO1+. Excess H2S0it was then fumed off and the sample waS annealed over- night at 690 °C.

Color

Colorless

Structure

Orthorhombic, Pbnm (62), Z = 4, isostructural

with PbSOi^ and other bivalent sulfates. The structure was determined by Rinne et al.[1924].

NBS lattice constants:

a = 7.1565(3)A

b = 8.8811(4)

c = 5.4541(3)

Density , (calculated) 4.472 g/cm^

Reference intensity

Additional patterns

1. PDF card 5-448 [Swanson et al . , 1954]

References

Rinne, F. , H. Hentschel , and E. Schiebold (1924).

Z. Krist. 61, 164. Swanson, H. E. , R. K. Fuyat, and G. M. Ugrinic

(1954). Nat'l. Bur. Std. U.S., Circular 539,

3, 65.

0 Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp, 25 °C

I hkl \ 1

3 . So 2 110 15.88 4.440 1

0

u^u 4.339 oU 1 u 1 9n

0 OOQ j.csyy DU 111 1 1 1 99 7Q

3 .773 1 0\ c. 1

1 9n(lU 97 ^(^

6.0/

/

30 200 24.87 3.445 1 uu \JL 1 9c; CD RZL . OH 3.319 / u

91 n 9fi CO ftZl

. OH

3. 1 03 yo 1 91 9S 7t;

1

.

836 ou 911 c. 1 1 ^1 c;9

0 Toe 2 . 735 15 130 32.72 2.729 to T9 7Q 2.482 1 0 1 OU . 1 u

0 A A~I 2 .447 0

C. t 1 ^ » 1 0 1 0 00c 2 . 32b 1 "t 00 . / u

2 . 305 6 310 39.05

2.282 Q 9^0 0^ . HD 2.211 1 99 AnHU 7ft . / 0

2 . 1 69 0 909 H fin 1 . DU

2.121 OU "511 izin 0 11,1 M-U 0.9 He. . 00

2 . 1 06 75 212,231 42.90

2.057 1 Q d'^ Ho Qft . jO

1 .9486 1 999 ZLfi HD . R70 /

1 .931

7

711 "59 HIH / . noUu

1 . OD/D 1 0

ziQ Hy . nnUU

1 . 7889 4 400 51 .01 1.7616 Q 1

1 mUo m0 ftfi

1 . CD 1.7584 1 U

01 9 QQI c;i Qfi

1 . 7540 Q /II n 1 1 u

c;9 o£ . 1

1 nu

1 . 7284 /I 110 R9 Q"^ DC . -70

1 .7239 5 150 53.08

1 .6823 8 023 54.50

1.6741 14 142 54.79

1.6699 11 411 54.94

1 .6596 2 420 55.31

1 .6440 3 151 55.88

1 .6378 8 123 56.11

1 .6258 1 340 56.56

1 .5944 8 213 57.78

1.5906 6' 250 57.93

12
Barium sulfate (barite), BaSO (revised) - continued

d (A) I 2f>(-)

1 . 5876 A 421 58.05

1 . Q JOU fin 7Cl

1 . 0(1 / H

QO ^ 3 1 fin fi7 1.4958 3 402 61 .99

1 .4801 2 060 62.72

1 .4751 10 41

2

62.96

1 . H J / U 4 1 52 63 . 83

1 . 4495 ] 160 64.20

r.4273 11 313 65.32

1 .4246 12 350 65.46

1 .4216 1

1

233 65.62

11 . znH 1 70/ J D A?? fiR U J . R1O 1

1 . 4067 5 043 66.40

1 .4008 8 161 66! 72

1 .3843 4 501 67.62

1 3786 5 351 67.94

1 36?9 1

8

UU4 J J£U 58. 83

1 . 3497 4 441 69.60

1 .3351 1 432 70.47

1.3265 2 261 71 .00

1 . OL. 1 D

n4- \>L 1 71/ 1 . ou^n

1 . owou 1

1 243 72 . 1

2

1 . ouou 72 . 48

1 .3008 4 062 72.62

1 .2993 4 333 72.72

11 73.42

1 .2826 1 24 73.82

1 .2799 ] 1 62 74 .00

1 .2742 1 204 74! 39

1 .2626 10 352,413 75.19

1 ?53fi ?c 75 . 81

1 .2510 ] 1 53 75.01 1.2282 2 451 77.68

1.2249 2 224 77.93

1 .2224 4 262 78.12

1 .2185 4 522 78.42

1 .2030 4 540 79.63

1.1960 4 270 80.19'

1 .1930 4 600 80.43

13
Cadmium ammine chloride, Cd(NH3)2Cl2

Sample

The sample was made by adding a concentrated

NH^OH solution to a concentrated solution of

CdCl2.

Color

Colorless

Optical data

Biaxial, Ha= 1.656, ny= 1.705

Structure

Orthorhombic , Cmm2 (35), 1=2, i sostructural

with Cd(NH3)2Br2. The structure was determined

by MacGillavry and Bijvoet [1936].

NBS lattice constants: „ a = 8.199(1 )A

b = 8.307(1)

c = 3.960(1)

Density

(calculated) 2.677 g/cm^

Reference intensity

'^'corundum" ^"^

Additional patterns

1. MacGillavry and Bijvoet [1936]

References

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

o Internal standard W, a = 3.16516 A

oj A = 1.54056 A; temp. 25 °C

d (A) I

5.82 100 110 15.20 4.153 40 \jd.\j 91 "SQ 4.098 1

1

200 01 C~l

1 . 0/ 3.960 7 00 1 00 /IT 3.278 25 111

1 1 1 07 1 Q LI ,\0

2.916 1 220 30.63 2.848 45 201 J 1 . JO 2.624 16 1 30 34 . 1

4

2.595 6 310 J4 . bJ 2.349 25 221

2.187 11 131 41 .25 2.171 1

5

31

1

4 1.3/ 2.077 7 040 /I 0 C/I 2.049 6

/I r»n 400 44. ID

1 .980 5 002 /I c on 4b . oU

1 .945 3 330 46.65

1 .876 5 1 1

2

/I o /in 4o.4y

1 .853 2 240 /in 1/1 4y . 14

1 .838 5

yi on 420 /in 4y . bb

1 .821 <1 401 cn nc bU.Ub

1 .787 4 022 51 .06

1 .746 6 331 CO oc b£.ob

1 .678 9 241 C/I cc b4 . bb

1 .668 1 421 ccbb . mU 1 1.628 1 150 C C /I o bb.4o

1 .609 2 510 57.20

1 .580 3 1 32 CO O/I bo.o4

1.576 3 31

2

CQ CO bo . b£

1 .5061 1 1 51

CI CO

1 .4900 1 511

o oc 52 . 26

1.4587 o

C 63.75

1 .4330 2 042 65!03

1 .4242 2 402 65.48 1.4200 2 350 65.70

1.4111 1 530 66.17

1 .3879 1 332 67.42

1.3845 1 060 67.61

1 .3686 <1 441 68.50

1 .3471 2 422 69.75

1 .3370 1 351 70.36
Cadmium fluoride, CdF

Sample

The sample was obtained from the K and K Labor- atories Inc., Plainview, N.Y.

Color

Colorless

Optical data

Isotropic, N 1 .562

Structure

Cubic, Fm3m (225), Z=4, isostructural with CaF2. The structure was determined by Haendler and Bernard [1951].

NBS lattice constant: o a = 5.3895(1)A

Density , (calculated) 6.349 g/cm^

Reference intensity

I/I . = 7.6

corundum

Internal standard W, a = 3.16516 A

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

d (A) I hkl ( )

3.112 1 nn 1 1

1

1 1

1

66 2.695 25 200 33 21

1 Qnc^Q 1 . yuoo 60 220 47 68

1 .6250 40 311 56 59

1 .5559 5 222 59 35

1 .3475 7 400 69 73

1 .2367 12 331 77 05

7 420 79 44 1.1002 10 422 88 87

1 .0372 8 511 95 92

.9528 3 440 107 89 .9110 6 531 115 45 .8983 2 600 118 08

.8521 5 620 129 37 .8219 2 533 139 18

.8125 2 622 142 91

References

Additional patterns Haendler, H.- M. and W. J. Bernard (1951). J. Am.

1. PDF card 5-0567 [Haendler and Bernard, 1951]. Chem. Soc. 73, 5218.

15
Cadmium manganese oxide, CdMn^O^

Sample

The sample was prepared by heating a 1:1 mixture of CdO and Mn203 at 900 °C for 17 hours,

grinding, and reheating at 900 °C for 3 hours.

Color

Brownish black

Structure

Tetragonal, I4i/amd (141), Z=4, distorted spinel type. Also, it was found to have the cations in the "normal" spinel positions, at room temperature [Sinha et al . , 1957].

NBS lattice constants: ^ a = 5.832(1)A

c = 9.754(1)

Density , (calculated) 5.731 g/cm^

Reference Intensity

'^'corundum ° ^'^

Additional patterns

1. PDF card 20-185 [Toussaint, 1964]

2. Sinha et al . [1957b]

References

Sinha, A. P. B., N. R. Sanjana, and A. B. Biswas

(1957a). Acta Cryst. 10, 439. Sinha, A. P. B., N. R. Sanjana, and A. B. Biswas

(1957b). Z. Krist. 109, 410. Toussaint, J. (1964). Rev. Chim. Minerale 1, 141.

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 "C

„ d (A) / hkl 2fY°;

D . U 1 n

1 U 1 3.150 80 112 28.31 2.915 35 200 30.64 2.839 70 103 31 .49 2.520 100 211 35.60

C

9 . ttU AAn oo UUH- 00 . O 1 2.062 3 220 43.88

2.034 5 213 44.51

1 .906 3 301 47.68

1 .8704 15 204 48.64

i . oDU^ 1 UD fy . c.\j

1 .7248 20 312 53.05

1 .6685 11 303 54.99

1 .5954 25 321 57.74

1 .5745 35 224 58.58

1 . J 1 oU lis D 1 . ^ 1

1 .4581 14 400 63.78

1 .4198 2 206 65.71

1 .3773 5 305 68.01

1 .3231 2 332 71 .21

1 .c^l

i

QO H 1 O 79 QC;

1 .2597 2 422 75.39

1 .2289 5 217 77.63

1 .2197 7 316,008 78.33

1 .1501 4 424 84.10

1 .1453 6 415 84.53

1.1247 2 208 86.45

1.1136 2 512 87.53

1.0977 5 433 89.13

1 .0761 2 521 91 .42

1.0555 3 327 93.73

16
Calcium chloride fluoride, CaCIF

Sample

The sample was prepared by melting together

equimolar amounts of CaF2 and CaCl2, quenching

to 750 °C and heating for 18 hours. The material was unstable in air, and all patterns were

made with the material in a dry mount. Because

of the instability and because of the incongruent melting (as reported by Wenz et al.[1969]),

CaFg was often present; its estimated intensity has been deducted where there was overlap at

one reflection.

Color

Colorless

Structure

Tetragonal , P4/nmm (129) ,Z=2, isostructural with

matlockite. The structure of PbClF (matlockite)

has been determined by Nieuwenkamp and Bijvoet

[1932].

NBS lattice constants:

3.8911 (1)A

6.8228(2)

Density , , (calculated) 3.039 i/cm'

Additional patterns

1. PDF card 1-1100 [Hanawalt et al., 1938]

References

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

Ind. Eng. Chem. Anal. Ed. 10, 457. Nieuwenkamp, W. and J.M. Bijvoet (1932). Z.Krist.

81, 469. Wenz, D.A., I. Johnson, and R.D. Wolson (1969).

J. Chem. Eng. Data 14, 250.

Internal standard W, a = 3.16516 A

CuKa, A = 1,54056 A; temp. 25 °C

d /A) / hkl

6.81 10 001 12.99 3.409 9 002 26.12

o.o/ / 0 lU 1 9C 0"7 CO .il

9 7C1 bU inn

1 1 0 32 . 52

c . bb4 \ OU 102 34. 97

2.275 2 003 39.58

2.142 50 112 42.16

1 OCT 1 /

1 AO lOJ 46.20

1 OA c:

1 . y4o ob ZOO 46.66

1 . / d4 /J

1 1

3

52. 1

1

1.691 5 202 54.21 1.5621 16 104 59.09

1 . obQl O C CO 212 59.59

1 /I /I 07 b 114 64 . 1

9

1 . ooc. 1 oo d \ 3 67 .74

1.3757 11 220 68.10

1.3643 9 005 68.75

1 OQIC 1 . ILO/0 9C lUb

"7 o /in /3.4y

1 9'3n9 1 . ^OU^ b J 1 U7 7 CO // . bo

1

.

dec/ b lie 1 1 b 70 T n

/8. 10

1 .2184 n 214 78.43

1.2124 8 302 78.89

1 . 1 b/b r0 31

2

83.43

1 . 1 370 1 006 85.29

1 . 1 coo 2 303 86.27

1.1172 12 205 87.18

1.0915 <1 106 89.77

1 . Uo^

1

1 31

3

90 . 77

1 . U/oo nC

91 C

c \ b y 1 . 57

1

.

Ud 1

U

nH TIC 1 1 0 94.25

1 .0325 3 304 96.50

1.0290 5 322 96.93

. yyou

oc 314 101 .04

QQl 7 c cDo 1 03 . 37

2 007 104.43

. 9689 3 225 105.31 .9454 1 107 109.13

.9187 3 117 113.95

.9119 6 324 115.27

.9096 5 412 115.74

.8856 2 332 120.86

.8765 1 226 123.01 .8715 2 207 124.23

.8700 4 420 124.59

.8504 1 217 129.86

.8465 <1 325 131 .00

17
Calcium platinum oxide, Ca^PtOg

Sample

The sample was prepared by Clyde McDaniel by

heating a 1:4 mixture of platinum black and CaCOs at 1000 °C for several days.

Color

Medium gray

Structure

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

Sr4Pt06 [McDaniel, 1972]. The structure of

Sri,Pt06 was determined by Randall and Katz

[1959].

NBS lattice constants: ^ a = 9.3308(1 )A

c = 11.246(1)

Density , (calculated) 5.304 g/cm'

Reference intensity

I/I

cotunduni 5.4

Additional patterns

1. McDaniel [1972]

References ' McDaniel , C. (1972), to be published in J. Am. Cer. Soc. Randall, J.J. and L. Katz (1959). Acta Cryst. 12, 519.

Internal standard Ag, a = 4.08641 A

CuKa, A= 1,54056 A; temp. 25 °C

0 d(A) I hkl 2t'(-)

1 nn Tin 1 1 u 1 y . u 1 4.616 80 012 19.21 3.282 20 202 27.15 2.922 12 113 30.57 2.694 70 300 33.23

2 .654 1 ft

1

0

o 9 7/1 2! 333 9 220 38.56 2.308 30 024 38.99 2.198 6 131 41 .03 2.081 25 312 43.44

HO 91/1

1 .980 13 223 45.79

1.901 5 042 47.80

1 .830 1 321 49.78

1 .8108 1 125 50.35

1 . 7635 din H 1 u D 1 . oU 1.7524 14 134 52.15

1.7391 13 116 52.58

1.6402 5 404 56.02 1.5959 2 413 57.72

1 . 5873 0 1 D Do. Uo l!5549 10 330 59.39

1 .5476 15 324 59.70

1 .5387 1 306 60.08

1.5134 <1 241 61 .19

1 . H / 00 A /I 99 CO no d3.U<: 1.4613 8 226 63.62

1.4395 1 511 64.70

1 .4049 4 152 66.50

1 .4011 4 054 66.70

1 . 004

/

U 1

0

C7 cn D/ .OU 1.3468 6 600 69.77

1 .3418 3 244 70.07

1 .3277 3 208 70.92 1.3056 1 137 72.31

7 79 10

1 .2897 4 514 73.35

1 .2842 7 416 73.71

1 .2770 5 128 74.20

1 .2252 <i 161 77.91

1 .2194 <i 155 78.35

1.2139 <i 327 78.77

1 .2070 1 119 79.31

1 .2037 3 612 79.57

1 .2010 2 434 79.79

1 .1967 1 336 80.13

1 .1909 2 318 80.60

1 .1664 1 440 82.66

1.1539 1 048 83.76

1 .1309 1 072 85.86

18
Calcium platinum oxide, Ca PtO^ - continued

d (A) I hkl 2e(-)

1 . 1 286 2 164 86.08

T T o no

1 . 1 202 4 238 86 .89

1 IT on

1 . 11 39 1 -O- 10,443 87 . 50

1 .1069 < 1 247 88.20

1.1014 1 229 88.75

1 .0990 262 89.00

1 .0936 <1 606 89.55

1 .0833 <1 0-2-10 90.64

1.0809 <1 615 90.90 1.0705 2 710 92.04

1 .0679 7 354 92.32

1 .0647 6 526 92 .68

1 .0607 3 508 93. 14

1 .0555 1 2-MO 93.74

1 .0410 3 624 95.45

1 . 0344 2 428 96 . 26

1 . 0 1 80 4 630 98. 34

1 .0098 2 1 58 99.42 1.0053 1 •3-10 100.03

0.9941 <1 802 101 .58

.9903 446 102.12

.9827 4-0-10,633 103.23

.9724 722 104. 78 .9709 ] 544 105.00

.9656 1 348 105.82

.9515 <1 3'2'10 106.47

.9506 084 108.25

.9399 <1 455 1 10.08

.9371 0-0-12 110.56

.9330 1 550 111 .29

.9314 274 1 n . 58 .9294 716 in .95 .9268 618 112.43

.9189 \ 1 •1-12 113.92

.9145 1 642 114.76

.9056 1 2'4-10,553 1 1 6 . 55 .9039 725 116.90

. 8989 529 117.94

.8976 j 372 118.23

.8964 1 814 118.47

.8922 5 538 119.38

.8890 2 5-1 -10 120.09

.8851 4 3'0' 1

2

120.98

.8817 1 820 121 .77 .8802 1 464 122.11

.8762 2 268 123.07

.8696 1 2-2-12 124.70

.8650 1 734 125.88

.8583 1 4-3-10,823 127.64

.8447 1 191 131.54

.8377 3 912 133.71

19
Cesium cadmium bromide, CsCdBrj (hexagonal)

Sample

The sample was prepared by fusing together CsBr

and CdBr2.

Color

Colorless

Structure

Hexagonal, Pe^/mc (194), 1=2, isostructural

with CsNiCb and other similar ABX3 compounds.

Tischenko [1955] determined the structure of CsNiClj, and Soling [1968] reported a refined

- structure for CSC0CI3.

NBS lattice constants:

a = 7.6767(3)^

c = 6.7231 (4)

Density , (calculated) 4.694 g/cm'

Reference Intensity

P 0 1 y m 0 r p h 1 s m

A cubic form of CsCdBrj has been

Natta and Passerini [1928], and is on PDF card 2-1314.

reported by

represented

References

Natta, G. and J. Passerini (1928). Gazz. Chim.

Ital. 58, 472 Soling, H. (1968). Acta Chem. Scan. 22, 2793. Tischenko, G.N. (1955). Tr. Inst. Kristallogr.

Akad. Nauk SSSR 1955, 93.

Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 °C

li /A 1 r

i rife hblI 0 \ ( /

6.64 30 100 13.32

A "7 0

1

6 101 18.74

J . oJ9 35 110 23.15

0. 362 1

7

002 26.49

J . 325 5 200 26.79

3.000 10 102 29.76

d. . 979 100 201 29.97 2.530 4 112 35.45 2.513 6 210 35.70 2.364 35 202 38.04

2.216 6 300 40.69

1 24 1 103 42.52

8 212 45.01

1 . y 1 y 25 220 47.34

1 .cibob 1

3

203 48.97

1.8441 5 310 49.38

n "7 "7 00

1 . /788 <1 31

1

51 .32

1 . 6809 5 004 54.55

1 .6671 6 222 55.04

1 .6298 2 104 56.41

1.6128 12 401 57.06

1 .5394 2 114 60.05

1 . 5256 1 320 60.65

1 .4900 5 402 62.26

1 .4874 4 321 62.38

1.4507 2 410 64.14

1 .3973 1 214 66.91

1 . 3894 2 322 67.34

1 .3391 2 304 70.23

1 .3351 3 403 70.47

1.2796 1 330 74.02

1 .2642 4 224 75.08

1 .2566 2 420 75.61

1 .2467 2 205 76.32

1 .2349 6 421 77.18

1 .1941 1 510 80.34

1.1767 3 422 81 .78 1.1293 <1 324 86.01

1 .1253 1 512 86.39

1.1079 2 600 88.10

1.0983 2 414 89.07 1.0960 2 423 89.31

1 .0646 1 520 92.70

1.0616 1 206 93.03

1.0521 1 602 94.13

20
Cesium manganese fluoride, CsMnF^

Sample

The sample was prepared by V. Minkiewicz at the University of California.

Major impurities

0.01 -0.1 % each: Ca, Li and Na

0.1 -1.0 % each; K and Rb

Color

Light pink

Optical data

Very low double refraction, Nq = 1.527.

Structure

Hexagonal, P63/nmc (194), Z=6, i sostructural

with hexagonal BaTiOs and with RbMnCla [Simanov et al., 1957] and [Zalkin et al . , 1962].

NBS lattice constants: „ a = 6.2249(1)A

c =15.113(1)

Density , (calculated) 4.810 g/cm^

Reference intensity

I/I . = 3.3

corundum

References

Simanov, Yu. P., L. P. Batsanova, and L. M. Kovba

(1957). Zh. Neorgan. Khim. 2, 2410. Russ. J. Inorg. Chem. (English transl.) 2 [10], 207. Zalkin, A., K. Lee, and D.H. Templeton (1962). J. Chem. Phys. 37, 697.

o Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

/ hkl

b .0/ 2 101 17.47 4.38 1 no 20 . 25 3.781 r0 004 23.51 3.682 jb 103 24. 1

5

0 Tin J. 1 ID 1 UU Tin

1 10 28.68

3 . 093 70 104 28.84 2.654 7 omcU \ 33. 75 2.638 rb 1 05 33. 96 2.538 1 D on o 202 35. 33 2.518 1 c nnc 006 35.62

2 . 402 7 114 37.41 2.377 30 203 37.82 2.195 40 204 41 .09

2 .01

9

o0 21

1

44.86

2 .01

2

1 1 205 45.02

2 .004 12 107 45.20

1 .967 5 212 46.11

1 .958 5 1 1

6

46 .33

1 . 889 7 0-0-8,213 48. 1

4

1 .797 20 300 50.77

1 .793 30 214 50.88

1 .690 6 215 54.23

1 .6849 9 207 54.41

1 .6229 2 304 56.67

1 .6146 7 118 56.99

1 .6035 5 109 57.42

1 .5561 1

5

220 59.34

1 .5473 5 208 59.71

1 .4816 7 21

7

62.65

1 .4669 2 31

2

63. 35

1 .4630 2 306 63.54

1 .4550 1 1 -O-IO 63 .93

1 .4389 2 224 64.73

1 .4336 4 31

3

65.00

1 .4254 5 209 65.42

1 .3903 8 314 67.29

1 .3851 2 218 67.58

1 .3601 1 1 -1 -10 68.99

1 .3426 1 401 70.02

1 .3401 1 315 70.17

1 .3310 2 1 -O-ll 70.72

1 .3269 2 402 70.97

1 .3237 1 226 71 .17

1 .3185 1 2-0-10 71 .49

1 .3019 6 3-0-8,403 72.55

1.2954 2 219 72.97

1 .2694 4 404 74.72

1 .2592 2 0-0-12 75.43

1 .2305 2 405 77.51 1.2293 4 317 77.60

21
Cesium manganese fluoride, CsMnF^ - continued

d (A) /

1 .2204 1 322 iQ.n

1 .21 33 1 2-1 -10 78.82

1 .201

1

4 2-2-8,323 79 . 78

1 .1761 7 410 81 .83

1 .1674 2 M-12 82.57

\ .

\

DDO 1 o • (J • ID 00 . bU

1 1 /I o o

1 . 1 433 I 4(J/ 84 . / 1

1 . 1 00/ 0C. OD . 1 0

1 .1234 <1 414 86.58

1 .1165 1 319 87.25

1 .09/3 1

/I n o 40o OO 1

"7 89 . 1 /

1 .0732 1 327 91 .74

1 .0675 2 2-0*13,502 92 . 37

1 .0658 2 416 92.56

1 .0631 2 3-1 -10 92.87

1 .0543 1 503 93.88

1 .0513 2 409 94.23

1 . 0374 2 330 95.89

1 .0316 1 3-0-12 96.61

1 .0197 1 1 -1 -14 98.12

1 .0166 1 421 98.53

1 .01 1

7

2 3-1 -n 99 . 1

7

1 .0095 2 2-1 -13,422 99.46 0.9987 2 4 1 8,423 100.94

.9959 2 329 101 .33

.9838 2 424 103.07

.9790 2 2-2-12 103.77

.9647 1 507 105.97

.9604 2 512 106.65

.9573 1 3-2-10 107.15

.9508 1 513 108.22

.9380 1 514 1 10.41 .9305 1 1 -o-ie 111 .75 .9252 2 3-0-14 112.73

.9213 1 427 113.45

.91 92 2 3-2-11 1 1 3.86

.9177 1 3-1 -13 114.15

.9093 1 338 115.79

.9071 1 509 116.24

.8985 4 600 118.03

.8967 2 428 118.42

.8914 2 2-0-16 119.56

.8870 1 2-2-14 120.56

.8835 2 517 121 .36 .8802 2 4-0-13,432 122.12

22
Holmium fluoride, HoF

Sample

The sample was obtained from Pfaltz and Bauer,

Inc. , Flushing, N. Y.

Color

Pale pink

Structure

Orthorhombic, Pnma (62), Z=4, isostructural

with other rare earth fluorides and with YF3. The structure of YF3 was determined by Zalkin

and Templeton [1953].

NBS lattice constants:

a= 6.396(1 )A b= 6.874(1)

c= 4.382(1)

Density

(calculated) 7.651 g/cm^

Reference intensity

I/I . = 2.4

corundum

Polymorphism

A hexagonal form of H0F3 is reported by Zalkin

and Templeton [1953] and is represented by PDF card 5-0572.

Additional patterns

1. PDF card 5-0725 [Zalkin, 1951]

References

Zalkin, A. 0951). Thesis-Univ. of Calf. Berkeley

Zalkin, A. and D.H. Templeton 0953). J.Am. Chem.

Soc. 75, 2453.

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 "C

d (A) / hkl 2r (^)

3.697 25 Oil 24.05

3. 61

7

65 101 24 . 59 3.437 75 020 25. 90

3. 203 100 1 1 1 ,200 27.83

2.899 65 21

0

30.82

2.584 3 201 34.69

2.491 1

8

1 21 36.02

2 . 420 4 oil 2 1 1 37.12

2 . 342 3 220 38. 41

2. 1 92 1 0 002 /II 1 c 41.15

2.066 20 221 43.79

1 . 985 20 1 1 z 45. 67

1 . 935 /I c 45 1 3

1

46.91

1 . 91 6 30 301 47.40

1 . 862 35 230 48.88

1.847 25 022,311 49.29

1 . 774 T /I 1 4 1 22 51 .46

1 . 748 1 5 212 52. 30

1 .718 1

2

040 53. 27

1 . 674 14 321 54.78

1 .598 6 400 57.62

1 . 552 6 1 41 59. 52

1 . 537 5 1 32 60 . 1

6

1 . 529 3 302 60. 51

1 .492 5 31

2

62. 1

7

1 .471 8 331 63.16

\ . 467 8 41

1

63. 34

\ . 449 4 420 64 . 22

1 /ion

1 . 429

7 01

3

65.23

T /lino 1.4193 08 232 65. 74

1 .3965 4 322 66.95

1 . 3941 3 1 13 67.08

1 .3519 3 042 69.47

1 .3287 4 203 70.86

1 .3229 4 142 71.22

1.3117 4 051 ,430 71 .92

1 .2920 4 402 73.19

1 .2850 4 151 73.66

1 .2801 7 341 73.99

1 .2633 4 250 75.14

1 .2394 6 223 76.85

1 .2096 5 133,422 79.11

23
Iron oxalate hydrate (humboldtlne), FeC^O^-lH^Q

Sample

The sample was prepared by precipitation from a mixture of Fe(0H)2 and C2H6O6.

Color

Brilliant yellow

Structure

Monoclinic, I2/c (15), Z=4. The structure was determined by Deyrieux and Peneloux [1969] who

gave 2 possible cells in the C2/c arrangement.

NBS lattice constants:

a= 9.707(1)A

b= 5.556(1)

c= 9.921(1)

6= 104.50(1)°

Density , (calculated) 2.307 g/cm^

Reference intensity

corundum

Polyinorphism

Deyrieux and Peneloux described an orthorhombic

polymorph which they designated the beta form,

referring to their monoclinic form as alpha.

Additional patterns

1. PDF card 14-703 [Hanawalt et al,

2. Deyrieux and Peneloux [1969]

References

1938],

Deyrieux, R. and A. Peneloux (1969). Bull. Soc. Chim. France, 2675. Hanawalt, J.D., H.W. Rinn.and L.K. Frevel (1938).

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

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 "C

0 d (A) / hkl 20(0)

4.80 100 Oil ,002 18.45 4.70 65 200 18.85

3.880 25 202 22.90

3.629 20 T12 24.51 3.597 25 211 24.73

3.172 4 211 28.11 3.004 50 202 29.72 2.778 4 020 32.20

2.654 30 213 33.74 2.634 16 312 34.01

2.616 25 T21 34.25 2.396 3 204 37.50 2.355 3 402 38.19 2.258 13 222 39.89

2.224 3 411 40.52

2.190 4 213 41.18

2.122 9 123 42.56

2.106 8 521 42.91 2.037 7 314 44.43

2.021 14 413 44.80

1 .980 3 123 45.80

1 .949 11 204 46.56

1.929 9 402 47.07

1.893 15 323 48.03

1.847 2 215 49.30

1 .816 21 512,015 50.21 1.795 4 420 50.83

1 .779 2 510 51 .30 1.727 3 132 52.98

1.673 2 132 54.83

1.635 4 415,314 56.21 1.625 3 323 56.59

1 .6125 2 T25,S02 57.07

1.5901 5 424,521 57.95

1 .5473 3 611 59.71

1.5302 1 523 60.45

1 .5081 5 125 61.43

1 .4889 3 521 62.31

1 .4583 3 332 63.77

1 .4370 1 611 64.83

1 .4143 2 334 66.00

1 .3718 3 217 68.32

1 .3669 5 141 68.60

1 .3534 2 141 69.38

1 .3315 2 017,240 70.69

1.2930 1 606 73.13

24
Lead bromide fluoride, PbBrF

Sample

The sample was prepared by melting a stoichiometric mixture of PbBr2 and PbF2 at about 550^. The pattern was sharpened by heating the sample

at 300 °C for 72 hours, after grinding.

Optical data

The indices are very high (greater than 2.15)

Color

Yellowish white

Structure

Tetragonal, P4/nmm (129), Z= 2, isostructural

with PbClF (matlockite) . The structure was de- termined by Kieuwenkamp and Bijvoet [1932].

Their calculated intensities vary widely from

those measured at NBS.

NBS lattice constants:

a= 4.1905(2)A

c= 7.5913(4)

Density

(calculated) 7.625 g/cm^

Reference intensity

'/'corundum" ^-^

Additional patterns

1. PDF card 3-1166 [Nieuwenkamp

1932]. and Bijvoet;

References

Niewenkamp, W. and J.M. Bijvoet (1932). Z.Krist.

82, 157.

Internal standard W, a = 3.16516 A

CuKa, A = 1,54056 A; temp. 25 "C

d (A) / hkl ^ \ /

7.62 11 001 11 .61

3. 797 30 002 23.41

3. 670 70 101 24.23

2. 964 80 110 30. 1

3

2.814 1 00 102 31 .77

2.531 2 003 35.43

2. 336 50 1 12 38. 51 2. 1 67 1

3

103 41 . 65 2.095 30 200 43. 14 2.020 2 201 44.83

1 .924 8 113 47.19

1 .834 1

1

202 49.66

1 .820 13 211 50.09

1 .729 18 104 52.90

1 . 681 25 212 54.55

1 .614 2 203 57.02

1 . 599 1 114 57.61

1 .5186 4 005 60.96

1 . 5061 6 213 61 . 52

1 .4814 7 220 62.66

1 .4542 1 221 63.97

1 . 3800 4 222 67.86

1 . 3739 4 301 68.20

1 . 3510 4 1 1

5

69. 52

1 . 3334 1

2

214 70. 57

1 .3252 8 310 71 .08

1 . 31 08 5 302 71 .98

1 . 2787 1 221 74.08

1 . 2647 2 006 75.04

1 .2507 5 312 76.03

1 .2296 4 205 77.58

1 .2229 2 303 78.08

1 .2112 2 106 78.98

1 .1736 2 313 82.04

1 .1636 2 116 82.90

1 . 1 489 2 321 84.20

1.1249 3 304 86.43

1 .1114 4 322 87.75

1 .0844 2 007 90.52

1 .0829 2 206 90.68

1 .0603 2 225 93.18

25
Lead fluoride iodide, PbFI

Sample

The sample was prepared by heating a stoichiometric mixture of Pbig and PbFj in a sealed

tube at 450 °C for two hours.

Coloi

Vivid yellow

Optical data

Extremely high indices (greater than 2.1)

Structure

Tetragonal, P4/nmm (129), Z=2, matlockite type

by analogy. The structure of matlockite, PbCl

F

was determined by Nieuwenkamp and Bi jvoet[l 932]

.

NBS lattice constants:

a= 4.2382(2)A

_ c= 8.800(1

)

Density

(calculated) 7.418 g/cm^

Reference intensity

I/I . = 7.1

corundum

References

Nieuwenkamp, W. and J.M. Bijvoet (1932). Z. 81, 469. Krist.

o Internal standard Ag, a = 4.08641 A

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

7 hkl

8.81 7 001 10.03

4. 399 14 002 20.17 3.818 8 101 23.28

3.052 100 102 29.24 2.996 55 110 29.80

2.932 <1 003 30.46

2.477 20 112 36.24

2.201 3 004 40.98

2.118 25 200 42.66

2.096 3 113 43.12

2.018 1 201 43.87

1 .953 18 104 46.46

1 .909 5 202 47. 59

1 .853 1 21

1

49.14

1 .773 7 114 51 .49

1 .741 30 212 52.53 1.719 1 203 53.26 1.6256 <1 105 56. 57

1 .5263 2 204 60.62

1 .4982 5 220 61 .88

1 .4667 2 006 63.36

1 .4362 10 214 64.87

1 .4187 1 222 65.77

1 .3451 6 302 69.87

1 .3406 7 310 70.14

1 .3171 4 116 71 .58

1 .2819 2 312 73.87

1 .2383 1 224 76.93

1 .2058 3 206 79.40

1 .1887 2 304 80.78

1 .1445 2 314 84.60

1 .1358 4 322 85.40

26
Lead oxide sulfate, Pb,0,SO,

5 4 4

Sample

The sample was prepared by heating a 4 : 1 mixture of PbO and PbSO^ at 750 °C for one hour,

grinding, and reheating at 750 °C for 15 minutes.

Color

Yellowish white

Structure

Monoclinic, P2i/a (14), Z = 4 [Billhardt, 1970]

NBS lattice constants: ^ a = 11.532(2)A

b = 11.717(1)

c = 7.307(1)

B = 91.00(1)°

Density

(calculated) 8.047 g/cm

Reference Intensity

'/'comnd«.= 4.9

Additional. patterns

1. PDF card 2-1276 [Clark et al.,1936]

2. PDF card 6-0283 [Lander, 1949]

3. PDF card 6-0308, Shell Petroleum Co.

4. Billhardt [1970]

5. Lamb and Miebylski [1951]

6. Zimkina and Shchemelev [1960]

References

Billhardt, H.W. (1970). J. Electrochem. Soc. 117,

690. Clark, G. L., J. N. Mrgudich, and N. C. Schedtz

(1936). Z. Anorg. Allgem. Chem. 229, 401. Lamb, F.W. and L.N. Miebylski (1951). Anal. Chem.

23, 1388. Lander, J. J. (1949). J. Electrochem. Soc. 95,

174. Zimkina, T.M. and V.N. Shchemelev (1960). Soviet

Physics-solid State, (English transl.) 2, 1489.

1

I

Internal standard Ag, a - 4.08641 A

CuKai A= 1.54056 A; temp. 25 "C

d (A) I hkl 2-(')

8.23 10 no 10.74

7.32 4 001 12.08

6.21 4 01

1

14.26

5.86 1 020 15.10

5.77 3 200 15.34

5.48 2 Til 16.15 5.43 4 1 1

1

16.30

5.175 2 210 17.12

4.491 201 19.75 4.269 4 T21 20 .79

3.700 <1 130 24.03

3.489 1 012 25. 51 3.444 1 031 25.85

3. 326 2 112 26.78

3.294 6 1 31 ,31

1

27.05

3.232 100 230 27.58

3.111 45 20Z 28. 67 3.060 45 202 29 . 1

6

3.006 2 212, T22 29.69 2.967 1 231 30.09

2.947 1 231 30.30

2.929 1 040 ^21 "50 49 2.883 .30 400 30 . 99 2.841 1 140 31 .46 2.746 <] 222 Oc. .

2.719 1 041 32.91 2.668 45 032 ,401 33.56 2.606 3 T32 ,31

2

34 . 39 2.576 2 331 34.80 2.563 2 312 ^4 98

2.465 1 241 36.42 2.453 2 241 421 OU . U i 2.433 232 ,322 36. 92 2.397 < ] 322 37 HQ 2.343 Tl3 oo . 0 J

2.329 340,113 38.63 2.320 430 38.79 2.297 150 39.19 2.285 042 39.40

2.262 510 39.81

2.258 203 39.90

2.245 T42,402 40.14

2.238 142,051 40.26 2.218 2 431 ,213 40.65

2.212 2 123,341 40.75

27
Lead oxide sulfate, Pb.O.SO, - continued

5 4 4

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

C ^UH ?c 1 d ,^0 1 /in Q9

L. . 1 OO 1 D 1 /IT 9 9 2.151 1 1 . yci 2.147 1 520 42.05

2.132 242 42.36

c.? , 197 \ C t 7io9 /I 0 /I c

4^: . 4b

^ . 1 1 u AO

Dil 1 ,Uoo /I 9 7/1 2.054 1 440 44.05 2.049 521 44.16

"^i

I 00 /] A 2.010 0 \ 0 . UD

i . jOH 2 AC CO 4b . by

1 .971 18 441 ,432 46.02

1 .952 14 060 46.48

Zl'39 toe. /I A cc 4b . bo

1 . y ^ 0 1 COT cnn Do 1 ,DUU /1 7 9 9 4/ . il J

i c;'31 CI 9 D J 1 ,3 1 ^1

/I 7 C A 4/ . bU 1.886 1 061 48.21

1 .872 2 043,252 48.59

1 . OOo i , 1 D 1 AO OA 4o . o4

1 ^DU AQ 9/1 4y . i:4

1 Ooo 1 Dec. /I Q CC 4y . bb

1 .8267 10 611 ,004 49.88

1 . 8088 <1 333 50.41

1 . / y J J 1 DU . o 1 1 7RQ9 L

9/1 "5 T 1 /) c 1 nn b 1 . UU

1 . / D^H < 1 bd 1

,

d4 1 m "7 "7 b 1 . //

1 .7603 <i 451 ,423 51 .90

1 .7478 <i 352 52.30

1 1 DoU c 9 no bj. Uo

1 7 1 "37 CD

91/1 c n9 ii 1 4 ,oU^: 53 . 42

1 . DOOD D nc3 cn9 C A 9 O 1.6710 1 Bl3,612 54.90

1 .6676 1 153,433 55.02

1

1 . fi^^7 ODO/ oO 5K9 c;9 DO . 0^

1

.

Q 9C9 bb . /y

1 u J 1 0 1 C/I9 071 -1-

1 .6158 6 T71 ,253,+ 56.94

1 .6068 1 270,640,+ 57.29

1 .5971 8 523,234,+ 57.67 1.5836 8 234 58.21

1 .5720 1 271 58.68

1.5552 2 404,721 59.38

1 .5304 3 404 60.44

28
Lead tin oxide, Pb^SnO^

Sample

PbCOj and Sn02 in the molar ratio of 2^ were

ground together, heated one week at 750 °C, and

one hour at 1000 °C.

Color

Pale greenish yellow

Structure

Tetragonal, P42/mbc (135), Z=4, The structure

was determined by Bystrom and Westgren [1943J.

NBS lattice constants:

a = 8.7371(4)A

c = 6.307(1)

Density , (calculated) 8.237 g/cm^

Reference intensity

'^'corundum"

^

Additional patterns

1. 'PDF card 3-1120 Bystrom and Westgren [',943].

2. PDF card 11-233 Venevcev and Zhdanov [1956],

References

Bystrom, A. and A. Westgren (1943). Arkiv. Kemi

.

Mineral . Geol .16,7.

Venevcev, Ya.N. and G.S. Zhdanov (1956). Zh. Fiz. Khim. 30, 1324.

Internal standard Ag, a - 4.08641 A

CuKai A= 1.54056 A; temp. 25 °C

o d (A) I hkl

6.180 1 Tin 4.365 <1 200 20.33

3.909 1 210 22.73

3.591 2 201 24.77 3.323 100 211 26.81

3.154 9 CO . L 1 3.089 7 220 28.88 2.808 20 112 31 .84 2.762 30 310 32.39

2.557 14 202 35.07

2.533 0 1 1 JD . 1

1

2.454 <1 212 36.59

2.423 2 320 37.08

2.261 4 321 39.84 2.206 2 222 40.88

2 18^ A fUU "t\ ,6c 2.078 3 312 43.52

2.059 3 330 43.94

2.008 8 411 45.11 1.954 6 420 46.44

1 .921 2 m"i 1 97 .CI

1 !867 1 421 48.74

1.851 16 213 49.18

1 .795 14 402 50.81

1 .759 1 412 51.93

1 74fi . C^

1 .724 17 332 53.07 1.713 1 510 53.45

1 .684 1 431 54.44

1.661 <1 422 55.24

1 654 1

1 0 1 I 00 . 0 1 1 .5878 1 323 58.04

1 .5764 5 004 58.50

1 .5713 11 521 58.71

1 .5443 3 440 59.84

1 . 5286 <1 432,114 60.52

1 .5052 2 521 61 .56

1 .4980 1 530 61 .89

1 .4925 3 413 62.14

1 .4562 3 600 63.87

1 .4183 1 601 65.79

1 .4041 1 224 66.54

1 .4010 2 611 66.71

1 .3876 1 442 67.44

1 .3695 5 314 68.45

29
Lead tin oxide, Pb^SnO^ - continued

d {A) / hkl ( 1

1.3536 <1 532 69.37 1.3338 3 541 70.55

1.3221 1 602,324 71 .27 1.3077 <1 612 72.18

1 .2845 b coo /o . oy

1.2650 2 414,622 75.02 1,2517 1 334,542 75.96

1.2355 <1 550 77.14

1 .2269 2 424 77.78

1 .2118 <1 one ciAr\ ,d4U

1 .2002 3 720,215 79.85

1.1896 1 641 80.71

1 .1862 1 613 80.99 1.1790 <1 721 81 .59

1 .1602 < 1 Cl /I po 9ri

1.1505 2 552 84.06

1 .1473 3 730,315 84.35

1 .1446 2 543 84.59

1 .1311 3 642,524 85.84

1 .1218 <1 722 86.73

1.1190 1 325,650 87.00

1 .1033 2 444 88.56

1 .1012 1 651 88.77

30
Lithium gallium oxide, LiGaO^

Sample

The sample was prepared by H. Parker at NBS by

heating Li2C03 and 68203 together at 900 °C for

8 hours. It was then ground and reheated at 900 °C for 8 hours.

Color

Colorless

Structure

Orthorhombic, PnaZj (33), Z=4. The

was determined by Marezio [1965].

NBS lattice constants:

a= 5.4063(1 )A b= 6.3786(2)

c= 5.0129(1)

structure

Density

(calculated) 4.175 g/cm^

Reference intensity

l/l =24 corundum

Polymorphism

Under high pressure LiGaOj forms a hexagonal

polymorph, given on PDF card 18-729 [Marezio

and Remeika, 1965]. Chang and Margrave reported

an additional high pressure form (called beta LiGa02) ;however the data did not index on their

reported cell and closely resemble the form

studied here.

Additional patterns

1. PDF card 21-494 [Hoffman and Brown, 1968]

2. PDF card 21-495 [Chang and Margrave, 1968]

References

Chang, C.H. and J.L. Margrave (1968). J. Am. Chem.

Soc. 90, 2020. Hoffman, C.W.W. and J. J. Brown (1968). J. Inorg.

Nucl . Chem. 30, 63. Marezio, M. (1965). Acta Cryst. 18, 481. Marezio, M. and J. P. Remeika (1965). J. Phys

.

Chem. Solids 26, 1277.

Internal standard Ag, a =^ 4.08641 A

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

r

1 ftK hhlt

4.126 80 110 21 .52

3. 940 1 00 oil 22.55

3.1 87 25 020,111 27.97

2. 749 45 120 32.55

2. 703 25 200 33.12

2. 508 45 002 35.77

2. 491 18 210 36.02

2.411 45 121 37.27

2. 381 20 201 37.57

2. 230 8 211 40.41

2.142 18 112 42.15

1 . 979 7 130 45.81

1 . 959 8 031 46.32

1 .852 1 5 122 49.16

1 .839 12 202 49.53

1.766 9 212 51 .72

1 . 672 4 230 54.86

1 . 639 10 311 56.05

1 . 51 7 6 013 56.91

1 cor

1 . 595 10 040 57.77

1.586 4 231 58.13

1 . 569 20 320 58.81

1 . 553 7 132 59.46

1 . 549 5 113 59.63

1 . 4274 1

7

123 65.32

1 .4217 12 203 65.61

1 . 3903 4 232 67.29

1 . 3870 3 213 67.47

1 . 3738 3 240 68.21

1 .3514 2 400 69.50

1.3453 6 042 69.86

1 . 3297 1 5 322 70.80

1 .3258 15 331 71 .04 1.3143 3 033 71.76

1 .3052 3 142,401 72.32

1.2783 2 411 74.1

1

1 .2764 2 133 74.24

1 . 2530 1 004 75.87

1 . 241

6

1 150 76.69

1 .2364 2 051 77.07

1 . 2044 5 242 79.52

1 . 2034 5 313 79.60

1 .1991 4 114 79.94

1 .1893 1 402 80.73

1.1815 1 233 81 .38 1.1695 2 412 82.39

1 . 1 539 1 250 83.76

1.1406 2 430,124 84.96

1.1371 1 204 85.28

1.1244 1 251 86.48

31
Lithium gallium oxide, LiGaO^ - continued

d (A) I hkl 2t>(°)

1 .1193 2 214 86.97

1 .1122 2 1 52,431 87. 67

1 .0660 2 510 92. 54

1 .0612 6 243 93.08

1 .0587 5 134 93.37

1 .0508 2 403 94 . 28

1 .0480 3 252 94.62

1 .0430 3 1 60 , 51

1

95. 21 1.0382 2 432 95^79

1 .0367 2 413 95.98

1 .0310 1 440 96. 68

1 .0241 1 520 97 . 56 1.0213 3 161 97.92

1 .0195 2 351 98!l5

1 .0139 ' 053 98.88

1 .0098 2 441 99.42

1 .0033 2 521 100.31 0.9968 <1 153 101 .21 .9904 <1 015 102.11

.9852 1 044 102.86

.9811 1 512 103.47

.9793 2 324

.9742 1 115 1 04. 50 .9631 1 162 106!22

.9535 1 442 107.78

.9494 1 253 108.45

.9478 2 522 108.72

.9466 2 531 1 08.93

.9417 4 125 109.76

.9399 3 205 110.07

.9300 1 215 1 1 1 .84 .9278 1 450 112.25

.9259 1 244 112.60

.9190 <1 404 113.'90 .9157 2 360 114.54

.9121 1 451 1 1 5. 23 .9095 1 414 11 5.75

.9069 1 035 1 1 6. 28

.9011 1 600 117!49

.8986 1 513,170 118.00

.8943 <1 135 1 1 8.94

.8848 3 163 121 .05 .8838 3 353 121 .28 .8783 3 611 122!56

.8775 3 443 122.76

.8731 3 523 123.82

.8700 2 452 124.59

.8680 2 315 125.10

.8634 1 270 126.29

.8600 2 362 127.18

32
Lithium iodate, LilO^ (tetragonal)

Sample

The sample was made by heating the hexagonal

form (City Chemical Co., N. Y.) for 1 hour at

275 °C.

Color

Colorl ess

Structure

Tetragonal ,Z=8, (from measured density) [Unezawa

et al . , 1970]

NBS lattice constants:

a = 9.727(1)^

c = 6.153(1)

Density , (calculated) 4.149 g/cm^

Reference intensity

I/I corundum 3.4

Polymorphism

On being heated to 255 °C, the hexagonal form

changes irreversibly to the tetragonal form,

[Unezawa et al . , 1970]. The hexagonal form is represented on PDF card 8-465.

References

Unezawa, T. , Y. Ninomiya, and S. Tatuoka (1970).

J. Appl . Cryst. 3, 417.

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

d (A ) 7i 9>// 0 1

6.90 12 110 12.83

5.21 1 / 1 U 1 1 7 n9 4.87 < 1 1 Q 99

0 on c 3 . o 1 D /U om 90 "30 Li . JU

i . Dbb A n4U ^ 1 1 9c; no db . U J

3.437 100 220 25.90

3 . 075 o0 UO^ ,3 1

U

OQ m

3 . 002 i. 001 OQ 7 0

^:b 1 no 1 \jc on /1

0

, oby \ 0 3U i 01 1

2.751 10 311 32.52

C.,\i\i c0

91 9 "^c; 7n

1 71 / /inn tuu oo . yj

Q 999 oon

0 OCT d. day 1 4U

1

OQ Q/l jy . o4

2.204 3 411 40.92

c.. \ lb 0 010 /ion /II /1

7

4 1.4/

e..Uo\ nno /loi UU J 1 /I/I 44 T 1

, 1 1 c . ud'a oU 000 /I /] f;o 44 . Dil

1 .yuo D

/I no CI n /I 7 Al 4 / , D 1

1.889 4 203 48.13

1 0"7

1

1 .87

1

0

/) 1 9 4 1 ^/I Q i^O

1 one

1 .8bb 1 7

1 /

/I 01 010 /1 0 n7 4y . U/

1 .od6 A C 1 1 b 1 1 /I Q QO 4y . yy

1 .733 1

6

C01 ono \ , jU3 CO 7Q bd . / y

1.720 4 440 53.21

1 "7 n"7

1 . 70/ o

C

01 0 c 0 ^;c b 0 . Db

1 . 644 1 1

1 1 /I oo CC QQ bb . ciy

1 .610 9 col b3 1 C7 1 7 b/ . 1 /

1 . 567 3 cm yi no bU 1 ,4U3 CO Q7 bo . o/

1 .547 2 611 ,413 59.71

1 coo

1 .538

/-0 con nnyi D^O ,U04 c n 11 bU. I 1

1 . 491 4 C01 /I 90 0^: 1 ,4^: J CO on Oil . (lU

T All

1 .4 1 1

/I 4

col /I 00 b J 1 ,4 Jo

\ .404 4

99/1 ^^4 ftf; c/i bb . D4

1.375 6 710,622 68.14

1 O^ 1

1 . 361 oo

c yi 9 b4^ CQ Q1 bo . y 1

1 . 3550 9 701 ,523 69 . 29

1 O /I o o

1 . 3423 rb

C C 1 bb 1 7n n/i /U.U4 1.3174 1 641 ,443 71 .56

1 .3116 2 632 71 .93

1 .3005 2 404 72.64

1 .2936 <1 533 73.09

1 .2769 5 730,334 74.20

1 .2254 7 722 77.89

1 .2207 4 543,651 ,+ 78.25

1.1929 3 801 ,205 80.44

1.1838 3 741 ,633,+ 81.19

1 .1792 3 820,732 81 .57

33
Lithium oxalate, Li^C^O

Sample

The sample was obtained from the City Chemical

Corporation, New York, N.Y.

Color

Colorless

Optical data

Biaxial (+) Na=1.465, Ne=1.53, Ny=1.696 (as re- ported in National Research Council Bulletin

107)

Structure

Monoclinic, PZ^/n (14), Z =2. The structure was determined by Beagley and Small [1964].

NBS lattice constants:

a = 3.4029(4)A

b = 5.1502(4)

c = 9.058(1)

B = 95.60(1)°

Density

(calculated) 2.142 i/cm^

Reference intensity

'^'corundum ^

^

Additional patterns

1. PDF card 14-759 [Hanawalt et al . , 1938].

Reference

Beagley, B. and R.W.H. Small (1964). Acta Cryst.

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

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

o Internal standard Ag, a = 4.08641 A

CuKa 1 A 3: 1.54056 A; temp. 25 °C

I

H . DUO 20 002 19.70

65 Oil 19.85 3.393 ] ni ? ?fi 9

A

3.278 18 Tm1 U 1 91^ 1ft / . 1 o

0 . U / 0 25 101 . uo

L. . y 16 110 31 .60 40 Til 32.35

2.639 100 1 1

1

Osj . j4 2.595 10 01

3

04 . J 0 40 020 34 84

9 &77 <1 021 36.24

<1 T03 37.99 2.255 in ViViA q/l J J . y4 2.237 3 n?? \JL.L. 4U . do

9 ^AQ 1

6

Tl3 1 1 O 4c. . UU

9 nfiA 7 014 43.82

9 nt;n L. . UDU 8 120 44.13

2.026 A T?i 1 c \ . oy

1 .982 2 1 1 3 4.^ 74

1 . y •J 1 c \ <> jH1 . y 1 u <1 Ml 47.58

1 . oo/ 2 114 49.58

1.826 ? 1 99 1.742 7 Aft

1 . Dyj 1 0 U^4 DH- . UD

i . dcSd 8 031 54.37

1 . DD 1

] 105 55.27

1 .638 00 . 1 u

1 .609 ^1 1 ,

6. 1 u R70/ . LC9?

T con Tic; 1 1 D

t;ft Do •?f;

. OD

1 . 304 1 124 59.02

1 . DO 1

4

212 59.12

1 .5368 L? 9n9 cue. fin DU 1

. ID

1 .5213 < 1 1 J 1 An ft/i ou . o4

1 A QQC 1 . 4yoD AH 1 0 1 fil D Rfi 1 . OD

1 A 7£:o

1 .4/Dy 3 025,213 62.87

1 A 7Q/I 5 124 63.04 1.4678 /I4 1 1 0 U J . O 1

1 .4311 OL. DO . 1 0

1 /F T C /I 9

L. DO .

1 . ooy^ 3 T33 67.35

1 . ooU/ 2 221 67.82

1.3741 nL Tic 1 1 D CO in DO . 1 9

1 .3708 2 214 68.38

1 . 3406 1 133 70.14

1 .2941 1 204 73.06

1 .2872 1 040 73.51

1 .2493 2 017 76.13 1.2448 4 224,107 76.46

1 .2379 2 042 76.96
Magnesium manganese oxide, MgiVln^O

Sample

The sample was prepared by heating MgO and

MnaOi, in the proportions of 3:2 at 800 °C for

16 hours, then at 1100 °C for one and one half

hours and cooled very slowly.

Color

Black

Structure

Tetragonal, I4i/amd (141), Z=4, distorted spinel type [Sinha et al . , 1957]. Also, it was found to have the cations in the "normal "spinel

positions, at room temperature [Manaila and Pausescu, 1965].

NBS lattice constants:

a = 5.728(1)A

c = 9.346(1)

Density , (calculated) 4.293 i/cm^

Reference intensity

'''''corundum " ^ - ^

Polymorphism

The cell size of the tetragonal form varies

considerably with thermal history of the sample.

Above about 950 °C MgMnaOit .transforms reversibly to a cubic spinel structure [Manaila and Pausescu, 1965].

References

Manaila, R. and P. Pausescu (1965). Phys. stat.

sol. 9, 385. Sinha, A. P. B., N. R. Sanjana, and A. B. Biswas

(1957). Acta Cryst. 10, 439.

0 Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

/IM /A 1 (/if T

I hkl ^ 1 1

100 101 18.15

3.061 119 9Qcy 1 R . 1

D

2.863 1 u 9nn Tl 91

9 TQA ^ . / oo / u 1 D"? 9 . 7n/ U

^ . H / U 95 ?1

1

20 202 36.78

2.336 JU Jo . ou 2.025 An 99n /l/l 71 n't . / 1 1 Q7Q D 91 T A^ Rl

1 (379 AH oU 1 to . DU

1 . o 1 Uo 5 204 50.35

1 .7769 I 71 / 1 uo 0 1 . JO 1.6892 7 '^1 9 Ot^A Of,

.

QO Rfi OD ZIQ . 'ty

1 . DDD't 9^ dC 1 RRDo Ql . y 1

I

.

0 OUD 50 224 60.43

1 .5103 oO 91 R Kl ^"5

1 .4538 c 1

1

1 1 D Do QQ . yy

1 4'^9n 1 . HodU 9R /inn x\

A

tuu , O 1 M- fit; DD fiR . Uo

i . 4 1 b 1 0

"39 "3 fiR Qfi DO . yo

1 "37/11 5 411 68.19

1 . ODoo 6 402,206 68.52 1.3358 D 7n A'i /U . fo

1 .2972 l\"i

"3 "39 79 QR

1 . flO 1 i i

A 9n Ti 09

1 oc on 13 413 74.75

1 0 occ 1 . CODD 8 422 77.14

1 .2210 1 1 ADA 7R 9'5

/ O . i:o

1 .2107 cD ^9K JC.D 70 n9 /y . U£

1 . 1 ojy 1 1 917 Ql 1 Q o 1 . 1 O

1 .1811 4 316 81 .41

1 1 C 09 1 . 1 00^1 6 008 82.50

1 .1369 Q /I4o 1 OO . oU

1 .1232 A OA oD . OU

1 . 1 1 50 o /lit; Q7 QQ

1 . oy^o cD CIO QO 70 cSy , /il

1 . 0750 9 433 91 .54

1 . Ubby 5 521 93.57

1 .0220 8 327,109 97! 82

10 514,228 99.09 0.9892 6 426 102.28

.9766 7 435 104.13

.9623 5 219 106.35

.9370 6 611 110.59

.9355 5 602 110.85

.9290 3 444 112.01 .9053 11 408 116.60
Magnesium nickel oxide, MgNiO^

Sample

The sample was prepared by heating MgO and NiO

together, then reheating the product at 1000 °C for 70 hours.

Color

Grayish-yellow green

Structure

Cubic, FmSm (225), Z=2, i sostructural with NaCl

.

MgNi02 is the midpoint in the complete solid

solution series from NiO to MgO [Wartenburg and Prophet, 1932]

NBS lattice constant: ^ a = 4.1926(1)A

0 Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; cemp. 25 °C

o d (A) I hkl 29(°)

2.421 45 111 37.11 2.097 100 200 43.10

1 .4827 50 220 62.60

1 .2640 14 311 75.09

1.2103 15 222 79.05

1 .0482 6 400 94.59 0.9620 5 331 106.40

.9375 15 420 110.50

.8557 11 422 128.35

.8068 3 511 145.37

Density

(calculated) 5.183 g/cm^

Reference intensity

1/1

corundutn 3.6

Additional patterns

1. PDF card 3-999 [ Holgersson and Karlsson,

1929]

References

Holgersson, S. and A. Karlsson (1929). Z. anorg.

u. allgem. Chem. 182, 255. Wartenburg, V.H.,and E. Prophet (1932). Z. anorg.

u. allgem. Chem. 208, 379.

36
Magnesium tin oxide, Mg^SnO^

Sample

The sample was prepared by heating a 2 : 1 mixture of MgO and Sn02 for 17 hours at 1500 °C,

followed by regrinding and reheating at 1500 °C for one hour.

Color

Light bluish white

Optical data

Isotropic , N = 1 .79

Structure

Cubic, Fd3m (227), 1=8, inverse spinel type

[Natta and Passerini, 1929].

NBS lattice constants: „ a = 8.6376(1)A

Density

(calculated) 4.768 g/cm^

Reference intensity

corundum =

Additional patterns

1. Natta and Passerini [1929]

2. Colin [1963]

References

Colin, M-L. (1963). Bull. Soc. Roy. Sci. Liege

32, 110. Natta, G. and L. Passerini (1929). Rend. Accad.

Naz. Lincei 9, 557.

Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 "C

ff /A) / hkl ^1 /

4.98 85 in 17.79 3.055 8 220 29.21 2.604 100 31

1

34 .41 2.493 20 222 35.99 2.160 55 400 41 .79

1 .981 11 331 45.76

1 .764 2 422 51 .79

1 .6623 30 511 55.21

1 .5270 45 440 60.59

1 .4599 1

1

531 63.69

1 .3657 1 620 68.67

1 .3173 8 533 71 .57

1 .3022 9 622 72.53

1 .2467 8 444 76.32

1 .2094 4 711 79.12

1 .1542 1 642 83.73

1 .1244 12 731 86.48

1 .0796 5 800 91 .04

1 .0553 1 733 93.76

1 .0179 <1 822 98.35

0.9975 7 751 101 .11 .9907 4 662 102.06

.9657 8 840 105.81

.9480 3 91

1

1 uo . uo

.9207 <1 664 113.57

.9055 5 931 116.56

.8816 12 844 121 .80 .8681 3 933 125.07

.8470 1 10-2-0 130.84

.8350 7 951 134.58

.8312 5 10-2-2 135.87

.8055 3 953 146.00

I

37
Manganese oxide (hausmannite), Mn^O

Sample

The sample of Mn02, obtained from T. Baker

Chemical Co., Phillipsburg, N.J., was prepared

by heating to 1000 °C for three days.

Color

Unground: purplish black ground: dark brown

Structure

Tetragonal, I4i/amd (141), Z=4, distorted spinel type [Aminoff , 1926].

NBS lattice constants: „ a = 5.7621(1)A

c = 9.4696(4)

Density

(calculated) 4.834 g/cm^

Reference intensity

''^'coiunduffl " ^ • ^

Polymorphism

MnsOit transforms reversibly at 1170 °C to a cu- bic spinel, represented by card 4-732 [McMurdie

and Golovato, 1948].

A d d i 1 1 0 n a I p a 1 1 e r n s 1. PDF card 16-154 (from a natural mineral)

[Nuffield, 1962].

References.

Aminoff, G. (1926). Z. Krist. 64, 475. McMurdie, H.F, and E. Golovato (1948). J. Res. Nat.

Bur. Std. 41, 589. Nuffield, E.W. (1962). Geol . Soc. Amer. Mem. 85,

195.

o Internal standard W, a = 3.16516 A

oi A = 1.54056 A; temp. 25 °C

d (A) ; hkl

A 00 A 30 101 18.00

3.089 Ad 119 1 1 c. 9D DQ CO, OO 2.881 1 71 / 9nn ^UU 91 m

^ . /DO OD 1 m 99 91 O /I O 7

1 UU 911 i. \ 1 9c no 00 . Uo

c . 'too 20 202 36.45

2.367 C.\J 97 QO

2.0369 99n AAft AA . fH

1 Q9QQ 7 P9 ty

.

T "7 n OO

1 . /yoo 1 nc cn 71

1 . /UOo 10 312 53.86

1 .6405 Qo JU3 cDOc .0m1 1.5762 9 C CO 991 CO CI oo . D 1

1 ,5443 cnDU 99/1

i:<:4 c n o yl 59 . 84

\ . 5260 oC

91 C cn c

9

bU . b3

1 .4721 3 116 63.10

1 .4405 onC.\J 4UU cyi c

c

d4 . Db

1 .4260 J 999 3^:3 CC 90 bb . 3y

1 . 3841 A4 one b/ . b3

1 oooo 1 . 6oci o

c ^11 C7 7yi b/ . /4

1 . 348/ 6 305 69.66

1 .3055 1 9 99 79 99

1 c.ic

1 .2777 1 n

1 U

yi 1 9 4 1 37 yl 1 c /4.1b

1 .2431 rD

yi o9 422 "7 C CO /b . 58

1 .2305 r0

yi n404 "7 "7 C T // . D 1

1 .2212 1 325 78.21

1 .1978

r3

9 1

"7 2 1 / on n

c

oU . Ub

1 .1935 4 316 80.39

1 .1836 /I 4 008 81 .20

1 .1439 oi.

yl 01 43

1

o yi CC 84 . bb

1 .1315 4 424 85.80

1 .1245 o8

yi T c 415 OC /I "7 8b . 4/

1 .0993 2 512 88 . 97

1 .0826 8 503 90 . 72

1 .0632 3 521 92.85

1 .0325 5 327 96.50

1 .0235 3 228 97 .63

1 .0185 6 440 98.27

0.9981 1 426 101 .02 .9845 5 435 102.97

.9743 5 219 104.49

.9674 2 532 105.55

.9425 3 611 109.62

.9357 2 444 110.81

.9222 2 1-MO 113.28

.9189 2 516 113.92

.9146 6 408 114.74

38
Manganese oxide (pyrolusite), ^-MnO^

Sample

The sample was obtained from Baker Chemical Co. Phillipsburg, N.J.

Color

Dark grey

Structure

Tetragonal, P42/mnm (136), Z = 2, rutile type,

determined by Goldschmidt [1926] and Ferrari

[1926].

NBS lattice constants: o a = 4.3999(1 )A

c = 2.8740(1)

Density , (calculated) 5.189 g/cm'

Reference intensity

Polymorphism

Mn02 occurs in several crystal modifications.

The mineral ramsdellite, a-Mn02, is represented

by PDF card 7-222. A number of poorly crystallized synthetic polymorphs are represented by PDF cards 12-141,12-714,12-720,14-644, and 18-802.

o Internal standard Ag, a = 4.08641 A

CuKa , A = 1.54056 A; temp. 25 °C

d (A) / hkl 29(-)

3.110 100 1 10 28.68

2.407 55 101 37.33

2. 199 8 200 41 .01 2.110 16 in 42.82

1 .9681 5 210 46.08

1 .6234 c c Db 21

1

56.65

1 .5554 14 220 59.37

1 .4370 8 002 64.83

1 .3912 8 310 67.24

1 .3677 <1 221 68.55

1 .3064 301 72.26 1.3045 20 112 72.38

1 O IT O /t

1 .2524 1 311 75.91

1 .2029 3 202 79.64

1 .1604 1 212 83.18

1.1232 r0 id 1 86.60

1 .1000 2 400 88.89

1 .0556 6 222 93.72

1 .0370 3 330 95.94 0.9998 1 1 on o /111 inn "7

o

1 (JO . /o

3 420 103.06

.9360 3 103 110.77

.8734 3 402 123.75

.8629 3 510 126.41

.8614 8 213 126.81

.8567 <1 412 128.09

.8410 7 332,431 132.67

Additional patterns

1. PDF card 12-716 [So rem and Cameron, 1960]

2. McMurdie and Golovato [1948]

References

Ferrari, A. (1926). Rend. Accad. Naz. Lincei, 3, 224. Goldschmidt, V.M. (1926). Skrifter Norske Videnskaps-Akad. Oslo, I Mat.-Naturv. Kl . 1926, No. 1 McMurdie, H. F. and E. Golovato (1948). J. Res. Nat. Bur. Std. 41 , 589. Sorem, R.K. and E.N. Cameron (1960). Econ. Geol

.

55, 278.

39
Mercury amide chloride, HgNH^CI

Sample

The sample was prepared by adding a concentrated NHi^OH solution to a concentrated HgCl2

solution.

Color

Colorless

Structure

Orthorhombic, Pnim2 (25), Z=2. HgNH2Cl was determined by

NBS lattice constants: o a = 5.1558(3)A

b = 6.7158(3)

c = 4.3529(2)

Density

(calculated) 5.554 g/cm^

The structure of Lipscomb [1951].

Reference intensity

Additional patterns

1. PDF card 6-265 [Li pscomb ,1 951

]

References

Lipscomb, W.N. (1951). Acta Cryst. 4, 244.

Internal standard W, a = 3.16516 A

CuKaj A = 1.54056 A; temp. 25 °C

o d (A) / hkl

5 1 fi 1 nn 11 nnuu 171 / . 171 / 4.352 65 001 20.39 4.088 2 no 21 .72 3.356 30 020 26.54

3.327 70 101 26.77

1 n 1 1

1

1 1 1 2.813 50 120 31 .79 2.658 45 021 33.69 2.577 9 200 34.78

2.362 40 121 38.06

^ . L. 1 O ou AnfU fiA . Of 2.176 15 002 41 .46 2.106 <1 211 42.91 2.044 25 220 44.27 2.005 11 102 45.18

1 .922 11 11? 1 1 L. A7 9fi

1 !857 4 131 49.01

1 .850 17 221 49.21

1 .826 5 022 49.89

1 .721 14 122 53.18

0 UH-U ^& fii

1 .6634 4 202 55.17

1.5971 8 140 57.67

1 .5667 4 041 58.90

1 .5553 1 311 59.37

1 . DoVc. DU . HO 1.4984 8 141 61 .87

1 .4940 7 132 62.07

1 .4900 12 222 62.25

1 .4507 1 003 64.14

11 .H-tOJ dd'^? 7 3?1 OH • D 1

1 .4066 2 240 66.41

1 .3967 2 103 66.94

1.3671 <1 113 68.59

1.3627 1 330 68.84

1 .3488 3 302 69.65

1.3388 6 241 70.25

1 .3350 5 232 70.48

1.3320 5 023 70.66

1 .3297 5 042 70.80

40
Mercury amide chloride, HgNH^CI - continued

d (A) / hkl 2^'(°)

1 .2893 5 TOO A nr\1 23 ,400 73. 37

1 .2872 6 142 73.51

1 .2646 2 203 75.05

1 .2518 2 75.95

1 .2360 1 401 77.10

1 .2030 2

A on

4^:0 79.63

1 .2010 2 340 79.79

1 .1830 2 223 81 .25

1 .1816 2 81 .37

1 .1596 2 421 83.25

1 . 1 578 3 341 83.41

1 . 11 93 1 060 86.97

1 . 1 Uo9 402,303 88.00

1 .0977 <1 043 89. 1

3

1 .0937 1 313,160 89.54

1 .0840 1 061 90.57

1 .0735 1 143 91 .70

1 .0646 1 104 92.69

1 .0609 2 161 93.11 1.0528 2 422,323 94.05

1 .0517 2 114,342 94.18

1 .031

3

<1 500 96.64

1 .0267 260 97.23

1 .0223 440 97.78

1 .0151 <1 124 98.72

1 .0100 243 99.40

1.0028 204 100.37 0.9994 261 100.84

.9955 062,441 101 .39 .9858 <1 520,053 102.77

41
Potassium magnesium fluoride, K^MgF^

Sample

The sample was prepared by heating a 2:1 mix- ture of KF and MgFa for ^h hours at 750 °C. The material was somewhat hygroscopic.

Color

Colorless

0 p 1 1 c a I d a t a Very low double refraction, N <1 .4

Structure

Tetragonal, I4/mmm (139), Z=2. The structure

was determined by Brehler and Winkler [1954].

NBS lattice constants: „ a = 3.9731 (2)A

c = 13.172(1)

Density , (calculated) 2.851 B/cm

Additional patterns

1. PDF card 6-0589 [DeVries

2. Remy and Hansen [1956]. and Roy, 1953].

References

Brehler, B. and H.G.F. Winkler (1954). Heidelberger Beitr. Mineral. Petrog. 4, 6. DeVries, R.C. and R. Roy (1953). J. Am. Chem.

Soc. 75, 2479.

Remy, H. and F. Hansen (1956). Z. Anorg. Allgem.

Chem. 283, 277.

Internal standard Ag, a = 4.08641 A

CuKai A= 1.54056 A; temp. 25 °C

d (A) / hkl 20(°)

6.57 30 002 13.46 3.292 11 004 27.06

2.945 85 103 30.32 2.810 100 nn

2 .585 35 112 34.67

2.194 70 105,006 41 .10 2.137 85 114 42.25

1 .987 85 200 45.61

1 .902 12 202 d7 7Q

1 .7300 20 ^ 1 I J

1 1 Q Dc. , OO

1.7008 4 204,107 53.86

1 .6464 25 213,008 55.79

1 d7'?4 OTiJ 00 . UH

1

1 lift 1 1 o

fit; DD sfl . oo

1 .4049 1

6

1 .3734 3 222,109 68.23

1.3171 <1 301,0-0-10 71 ,58

1 ?91 5 11 990. 9M 9"^

1 o , Co

1 .2576 QCJ / H . OH

1 .2563 5 31 n / .J . u o

1 .2344 1 312 77.22

1 .1928 6 1 -1 -10 80.45

1 . 1 OJO Q "iflR 99f\ o 1 . £o

1 1 7"??

1 . \ 1 O 1 7/ O 1 t ft?

1 . 1 tuu ? lull OH . *+ 1

1.1296 2 219 85.99

1.0977 2 2-0-10,0-0-12 89.13

1 0905 i; O 1 u o J . oo

1 .0687 5 3?3 228 92.24

1 .0223 <1 1-M2 97.78

0.9932 4 400,2-Ml 101 .71 .9816 <1 1 •0-13,411 103.39

.9607 2 2-2-10,2-0-12 106.61 .9409 3 0-0-14 109.91 .9090 3 3-1 -10 115.85

.9049 3 415,406 116.70

.8923 3 1 -1 -14 119.37

.8884 5 420,3-0-ll 120.24

42
Potassium magnesium selenate liydrate, K^MglSeO^j^'SH^O

Sample

The sample was prepared by slow evaporation of

a 1:1 aqueous solution of K2SeOit and MgSeOi, at room temperature.

Color

Colorless

Optical data

Biaxial (+) N„= 1.4969, Ng= 2V= 39° 42' (Tutton, 1901).

1.4991, N^= 1.5139,

Structure

Monoclinic, P2i/a (14), Z=2. K2Mg(Se04)2-6H20

is a "Tutton Salt" [Tutton, 1901]. The structure of a "Tutton Salt",(NH4)2Mg(S0i,)2-6H20 was determined by Margulis and Templeton [1962].

NBS lattice constants:

a= 9.273(1)A

b=12. 431(1)

c= 6.258(1)

6= 104.33(1)°

Density

(calculated) 2.359 g/cm^

Reference intensity

'^'corundum"

^

References

Margulis, T. N. and D. H. Templeton (1962). : Krist. 117, 334. Tutton, A.E.H. (1901). Proc. Roy. Soc. London,

series A, 97, 255,

Internal standard Ag, a = 4.08641 A

CuKa, A=z 1.54056 A; temp. 25 °C

a (A) r

1 UKI

7.28 45 no 12.15

5.453 45 on 16.24

5. 196 6 Tn 17.05

5.116 14 120 17.32 4.494 16 200 19.74

4. 346 10 021 20.42 4.263 75 111 20^82 4.219 60 210,121 21 .04 4.132 85 201 21 .49 3.923 15 211 22.65

3.764 100 130 23. 62 3.663 25 121 24.28

3.423 20 031 26.01

3. 359 15 T31 26.51 3.248 40 201 27.44

3.144 25 211 28. 36 3.108 40 040 28.70

3.059 20 131 29.17

3. 025 60 112 29.50

2. 926 18 231 30.53

2.912 30 311 ,310 30.68 2.879 20 221 31.04 2.863 25 202 31.22

2. 790 8 212 32.05 2.785 14 T22 32.11

2.731 4 T41 32.76

2.725 2 022 32.84

2. 699 12 321 ,320 33.17 2.616 2 112 34.25

2. 564 9 141 34.97

2. 556 12 240,231 35. 08 2.491 15 T32 36^02

2.483 15 241 36.14 2.445 6 032 36.72

2.426 40 331,330 37.02

2.407 2 312,311 37. 32 2.355 2 232 38!l9 2.300 2 051 ,401 39.14 2.246 30 400,241 40.11 2.210 7 410 40.79

2.170 17 042 41 .58 2.156 11 341 ,340,+ 41.86

2.130 2 251 ,222 42.41 2.111 16 420,331 ,+ 42.80

2.105 14 242 42.93

2.072 2 060 43.65

2.066 2 402 43.78

2.037 2 4l2 44.43

2.021 8 003 44.81 1.994 3 013 45.45

43
Potassium magnesium selenate hydrate, ^^tkg(%eOi^)2:SHp - continued

d (A) I hkl 2t^(°)

1 .978 2 T23 45.83

1 .974 6 430,251 45.94

1.948 5 T61 46.58

1 .943 3 T52 46.70

1 .926 4 342 341 A7H 1

/ . 1 D

1.922 4 052,023 47.26

1 .914 6 351 ,350 47.47

1.885 13 312,161 48.24

1 .862 2 T33 48.87

1 . 852 Qo L. D 1

1 .847 7 432,441 49.29

1.831 8 233,242 49.77

1 .824 11 323,322,+ 49.97

1.820 13 440 50.09

1 . 795 4 . 00

1.779 9 510 51 .32

1 .774 6 521 51 .46

1 .747 4 351,261 ,+ 52.34

1 .742 4 170 52.49

1 . 733 9 333 33? + JL. , 1 U

1.729 9 403,512 52.90

1 .721 5 442 53.17

1 .708 10 133 53.62

1 .703 9 361 ,360,+ 53.77

1 . 693 4 043 203 54 . 1

1

1 .681 2 522,262 54.56

1 .674 3 252 54.78

1 .666 5 423,450 55.09

1 .653 6 441,171 55.55

1 . 648 5

c;t; DD. 79/ c.

1 .639 2 162 56.06

1 .609 5 532,412 57.20 1.596 1 433 57.70

1.591 1 541 57.90

1 . 589 •5o Do , uu

1 .583 2 362,361 58.22

1 . 567 4 Do , 00

1 !565 5 521 58.98

1.557 3 271 ,204 59.31 1.542 5 T72 59.93

1.533 5 072 60.34

44
Potassium nickel fluoride, K.NiF

Sample

The sample was prepared by treating a 2:1 mixture of KF and Ni with HF, drying at 120 °C and heating for one half hour at 900 °C.

Color

Pale yellowish green

Optical data

Very low double refraction, N = 1.432.

Structure

Tetragonal, I4/mmm (139), Z=2, isostructural

with KjMgFit and similar tetrafluorides. The structure was determined Balz [1953].

NBS lattice constants: ^ a = 4.0099(1)A

c = 13.087(1)

Density

(calculated) 3.360 g/cm^

Reference intensity

'^'corundum'""

Additional patterns

1. PDF card 10-107 [Insley et al . , 1956].

References

Balz, D. (1953). Naturwiss. 40, 241. Insley, H., T. N. McVay, R. E. Thoma, and G.D. White (1956). ORNL-2192, 34.

Internal standard Ag, a = 4.08641 A

CuKai A= 1.54056 A; temp. 25 °C

d (A) 7 hkl

D . D J 1 UU \AiC 1 J . 0^ 3.837 10 1 U 1 23.16 2.953 60 1 UJ 30.24 2.836 40 110 31 .52 2.603 2 112 34.42

C.\3C 1 O 1 Ub 41.14

2.181 45 UUb 41 .36 2.143 15 1 1 /I 1 1

4

42.13

2.005 35 200 45.19

1 .918 5 202 47.37

1 777 \ , 1 1 1 O

C oil d. 1 1 C 1 "37 D 1 . 0/

1 .7287 13 lie 1 Id 52.92

1 .6585 13 1 1 3 55.35

1.6359 8 008 56.18

1 .4791 9 215 62.77

\ »^ I 0

/

1 O cXiK)

1 .4173 9

o on 1 1

o

65.84

1 .3856 1 ooo ccc 67.55

1 .3669 2 109 68.60

1 .2782 2 303 74.12

1 9fi7Q 1 . CK) 1 y pO

o 1 n ono i 1 U ,iL\)C, 7/1 Q9

1 .1886 6 226,1 •

1

1

0

80.79

1 .1826 2 314 81 .29

1 .1406 4 1 -O-ll 84.96

1 .1297 2 219 85.98

1 .uybU Q0 316,2-0 10 on 01

1 .0907 2 O'O- 1

2

89.86

1 .0777 2 323 91 .24

1 .0715 1 228 91 .92

1 .0235 1 325 97.63

1 .01 79 1 1 -1 -12 98. 35

1 .0023 2 400 ,318 100.44 0.9913 2 2-1 '11 101 .98 .9840 <1 309 103.04

.9581 1 2-0-12 107.02

c 413 1 no /In IUo.4y

.9452 1 3oU 109.17

.9347 <1 0-0-14 110.98

.9108 3 406,3-1 10 115.50

.8967 3 420 118.42

.8886 2 3-0-11 120.18

.8877 2 1-1-14 120.38

.8834 1 329 121 .37 .8671 1 336 125.32

.8644 <1 2-2-12 126.03

.8547 1 408 128.62

.8472 3 2-0-14 130.79

45
Potassium zinc fluoride, K^ZnF

Sample

Hydrofluoric acid was added to a 1:2 mixture of

zinc and potassium fluoride and the solution

was evaporated. More hydrofluoric acid was added. The evaporation was repeated, the product

dried at 200 °C, and heated for one hour at 480 °C.

Color

Colorless

Structure

Tetragonal, I4/mmm (139), Z=2 [Schmi tz-DuMont

and Bornefeld, 1956], isostructural with KjMgF^

and similar tetrafl uorides

.

NBS lattice constants:

a = 4.0564(1 )A

c = 13.110(1)

Density , (calculated) 3.380 g/cm^

Reference intensity

'^'coruiKJwn' ^-^

Additional patterns

1. PDF card 13-95 [Schmi tz-DuMont and Bornefeld

1956]

References

Schmi tz-DuMont 0. and H. Bornefeld (1956). Z. An- org. Allgem. Chem. 287, 120.

46

Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

a (A) / hkl 2f'(°)

6.56 80 002 13.49 3.88 30 101 22!91 2.973 100 103 30.03 2.868 95 110 31 .16 2.203 25 105 40.93

2 . 1 85 40 006 41 _28 2^159 15 114 41 ."80 2.029 60 200 44.63

1 .938 11 202 46.84

1 .797 5 211 50.75

1 .738 19 116 52.61

1 .700 1 107 53.87

1 .676 25 213 54.73

1 .639 5 008 56.07

1 .492 13 215 62.17

1 .4869 25 206 62.40

1 .4342 11 220 64.97

1 .4233 4 118 65.53

1 .4010 2 222 66.71

1 .3711 3 109 68.36

1 . 3448 1 301 69.89

1 .3141 <1 224 71.77

1 . 3030 <1 217 72.48

1 .2918 4 303 73.21

1 .2829 6 310 73.80

1 .2747 5 208 74.35

1.1991 8 226 79.94

1 .1926 3 1 -1 -10 80.46

1 .1435 3 1 -O-ll 84.69

1 .1358 2 219 85.40

1 .1211 <1 321 86.80

1 .1061 4 316 88.28

1 .0924 1 0-0-12 89.68

1 .0894 4 323 89.99

1 .0793 2 228 91 .07

1 .0340 1 325 96.31

1 .0209 <1 1-M2 97.96

1 .0141 2 400 98.85

1 .0101 2 318 99.38

1 .0022 1 402 100.46

.9960 3 2-Ml 101 .32 .9618 2 2-0-12 106.42

.9596 4 413 106.78

.9561 2 330 107.35

.9364 <1 0-0-14 110.70

.9208 3 415 113.55

.9198 2 406 113.74

.9071 3 420 116.25

.8984 <1 422 118.04

.8940 2 3-0-11 119.00

.8902 2 1 -1 -14,329 119.83
Rubidium copper chloride hydrate, Rb2CuCl4-2H20

Sample

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

RbCl and CuClaColor

Very light bluish green

Optical data

Uniaxial (-), N.

Structure

1.648, = 1.621

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

with K2CuCl^•2H20 [Hendricks and Dickinson,

1927]. The structure of KzCuCl it-2H20 was refined by Chrobak [1934].

NBS lattice constants:

a = 7.609(1 )A

c = 8.042(1)

Density

(calculated) 2.941 g/cm^

Reference intensity

I/I . = 2.0

corundum •

References

Chrobak, L. (1934). Z. Krist 88, 35 Hendricks, S.B, and R.G. Dickinson (1927). J. Am. Chem. Soc. 49, 2149.

Internal standard W, a = 3.16516 A

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

f] (A 1 TI rlRl

5.524 45 101 16.03 5.378 15 110 16.47

3.805 25 200 0 0 oc

^10 . 00 3.404 1 U c 1 U

Of; 1 3.2i:l 1 1 c. 07 f;7

3.137 13 211 28.43 2.763 100 202 32.37

c. . boy oU oon

0 COD y 04 , jU

o con d . Di:9 b1 no Ob . 't/

2.417 5 301 37.16

2.407 6 310 37.33 c.WJb b 01 0 . y 1

. UOD ^:b 01 0 J 1 i.

/1 0 on "li . oU 2.043 b OO 1 /I /I 01

2.012 20 004 45.03

1 .902 12 400 47.78

Q

J

11/1 4o . 976 /

1 .o4o O

L

/1 1 n AQly 09 . 0^

1 O /i o

1 .84^: 3 ono /I Q /I /I ^y . f4

1.799 2 411 50.71 1.793 1 330 50.88

1 . / /8 b

Cl 00 b 1 . 00

1 .730 2

Ol ^

<: 1

4

CO Q7 bii . 0/

1 .7014 4

/I on 420 CO Qyi bo .o4

1 .6772 3 412 54.68

1.6579 2 323 55.37

1 .6378 o8

o o o CC 1 1 bo . 1 1

1 .6104 19 OO /I 2^4 C"7 1 C b/ . 1 b

1 C "7 0"7

1 .5/3/ 5

1 nc

1 Ub CO CI bo.b 1

1.5669 8 422 58.89

1.5429 2 314 59.90

1.5199 1 413 60.90

1 .4544 2 215 63.96

1^3984 5 512 66! 85

1 . 3820 6 404 67.75 1.3596 1 414 69.02

1.3451 1 440 69.87

1 .3052 2 530 72.34

1 . 3002 6 116 72.66

1 .2642 4 206 75.08

47
Sodium calcium silicate, Na^CaSiO

Sample

The sample was prepared by heating ^^2^2^^^^ and CaC03, and silica gel at 1300 °C for one half hour. It was then ground and heated at 1100 °C for 17 hours.

Major impurities

0.01 -0.1 % each: Ag,Al ,Cu,Mn,

0.1 -1.0 % each: Fe

Color

Bluish white

Optical data

Isotropic, N = 1 .594

Structure

Cubic, P2i3 (198), Z = 4, closely related to the structure of high cristobalite. The structure of Na2CaSi0it was determined by Barth and Posnjak [1932].

NBS lattice constant: „ a = 7.497(1)A

Density 3 (calculated) 2.807 g/cm''

Reference intensity

'/'corundum = 1

Additional patterns

1. PDF card 2-951 [Barth, 1935], [Wyckoff and Morey, 1926]

2. PDF card 3-816 [McMurdie, 1941]

3. Barth and Posnjak [1932] .

^

4. Hughes [1966]

Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 °C

d (A) / hkl

4.333 25 111 20.48

3.753 3 200 23.69

2.651 100 220 33. 78

2. 165 7 222 41 68

1 !875 19 400 48.51

1 .5302 15 422 60.45

1 .4427 2 511 64.54

1 .3253 4 440 71.07

1 .2672 2 531 74.87

1 .2499 <1 600 76.09

1 .1854 2 620 81 .05

1 .1432 1 533 84.72

1 .0820 1 444 90.78

References

Barth, T. F. W. (1935). J. Phys. Chem. 3, 324. Barth, T. F. W. and E. Posnjak (1932). Z. Krist.

81, 370. Hughes, H. (1966). Trans. Brit. Ceram. Soc. 65,

661

.

McMurdie, H.F.(1941). J. Res. Nat. Bur. Std.27,502

Wyckoff, R. W. G., and G. W. Morey (1926). Am. J. Sci. 12, 420.

48
Sodium lanthanum molybdenum oxide, NaLa(MoO )

Sample

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

by pulling a single crystal from a melt obtained from a stoichiometric mixture of Na2MoO^-H20,

La(0H)3, and M0O3.

Color

Colorless

Structure

Tetragonal, M^/a (88), 1=2, isostructural

with CaWOi,, [Sillen and Sundvall, 1943].

NBS lattice constants:

5.3430(1 )A 11.7437(3)

Density

(calculated) 4.772 g/cm^

Reference intensity

I/I corundum

= 3.7

References

Sill§n, L.G.

17 A, No. and H. 10. Sundvall (1943). Arkiv Kemi

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp, 25 "C

d (A) I hkl 2t)(o)

4.87 5 101 18.19

3.177 100 112 28.06 2.938 12 004 30.40

2.672 18 200 33.51 2.432 1 202 36.93

2.342 3 211 38.40

2.318 3 114 38.81 2.039 1 213 44.39

1.976 25 204 45.88

1.890 10 220 48.10

d (A) I hkl 2^J(')

1 .738 13 116 52.63

1 .675 1 215 54.74

1 .6240 1 7 312 56.63 1.5888 8 224 58.00

1 .4682 1 008 63.29

1 .4189 <1 305 65.76

1 .3857 <1 323 67.54

1 .3729 <1 217 68.26

1 .3683 <1 118 68.51

1 .3361 2 400 70.41

1 .3026 <1 402 72.51

1 .2868 4 208 73.54

1 .2792 7 316 74.05

1 .2676 <1 109 74.84

1 .2314 4 332 77.44

1 .2212 <1 307 78.21

1 .2163 3 404 78.59

1 .1944 3 420 80.32

1 .1705 <1 422 82.30

1 .1591 3 228 83.30

1 .1454 <1 219 84.52

1 .1214 2 1 -1 -10 86.77

1 .1068 3 424 88.21

1 .0643 <1 431 92.73

1 .0589 1 336 93.34

1 .0315 3 512 96.62 0.9880 1 408 102.46

.9786 <1 0-0-12 103.83

.9748 <1 2-1 -11 104.41

< 1 1 n/i 7c:

1 U4 .

/

D

1 .9644 3 3-1 -10 106.02

.9445 <1 440 109.28

.9266 2 428 112.46

.9238 3 516 112!98

.9190 2 2-0-12 113.89

.9054 3 532 116.58

.8991 3 444 117.91

.8905 <1 600 1 19.76

.8821 < 1 4-0-10 121 .67 .8689 ^ 2-2-12 124.88

.8589 3-3-10 127.48

.8521 -^ 604 129.36

.8448 <i 6-2-10 131 .50 .8299 536 136.30

.8227 <i 615 138.87

.8189 <i 1-1 -14 140.31 .8118 624 143.18

.7932 448 151 .76 .7894 <i 4-0-12 154.72

49
strontium aluminum hydroxide , SrjAI^COH)^^

Sample

The sample was prepared by adding AlCIs to a boiling solution of Sr(0H)2.

Major impurities

0.01 -0.1 % each: Mg and Si

0.1 -1.0 % each: ca.

Color

Colorless

Optical data

Isotropic, N = 1 .605

Structure

Cubic, Ia3d (230),

Ca3Al2(0H)i2 and

Z = 8, isostructural with

garnet [Flint et al . , 1941].

NBS lattice constant: „ a = 13.0395(2)A

Density

(calculated) 3.121 g/cm^

Reference intensity

I/I - 2 9

corundum

Additional patterns

1. PDF card 2-0148 [Imperical Chemical Industries, Northwich, England]

2. Carlson [1955]

References

Carlson, E.T. (1955). J. Res. Nat. Bur. Std. 54,

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

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

Internal standard Ag, a = 4.08641 A

CuKai A= 1.54056 A; temp. 25 °C

r

1 UK I

5.33 95 211 16.61 4.612 1 220 19.23 3.486 75 321 25.53

3.261 25 400 27.33

2.916 1 00 420 30.63

2.782 2 332 32.15 2.662 18 422 33.64 2.559 9 431 35.04 2.380 65 521 37.76 2.305 7 440 39.04

2.116 65 611 42.70

2.063 <1 620 43.85

2.014 <1 541 44.98

1 . 923 6 631 47.22

1 .883 18 444 48.30

1 .8444 2 543 49.37

1 .8084 30 640 50.42

1 .7740 20 721 51 .47

1 .7428 30 642 52 .46

1 .6563 1

5

732 55.43

1 .6300 12 800 56.40

1 .5809 <1 820 58.32

1 .5590 4 653 59.22 1.5163 1 831 61 .06

1 .4767 2 752 62.88

1.4581 9 840 63.78

1 .4227 12 842 65.56

1 .4060 8 921 66.44

1 .3901 6 664 67.30

1 .3743 <1 851 68.18

1 .3450 8 932 69.88

1 .3175 2 941 71 .56

1 .2913 4 10-1 -1 73.24

1 .2787 2 10-2-0 74.08

1 .2433 8 10-3-1 76.56

1 .2107 14 10-4-0 79.02

1 .2003 5 10-3-3 79.84

1.1903 6 10-4-2 80.65

1 .1805 1 954 81 .46

1 .1618 9 11 •2-1 83.06

50
strontium aluminum hydroxide, SrjAl^iOH)^^ - continued

d(A) I hkl 2e(-)

i . \ DC/ n0 ooU Q 9 OC OO . OD

1 . 1 coo

cD

11 ."3.0 QC 90 OD . CO

1 . 1 1 OO 1 1 u • 0 ' u Q7 n7 o/ . U

/

1.0943 2 965 89.48

1 .0866 2 12-0-0 90.29

1 .u/yj 1 10 1 1 01 r\~i y 1 .u/

1 . U/ lo

O

L. 1 9 0 n 01 QQ y 1 . oy

1

.

Ud4d 11 - C .

9

09 f^Q y^ . Dy

1 .0577 4 12-2-2 93.48

1 .0507 <1 12-3-1 94.30

1 n o "7 c

i 11 .C.I yb . OO

1 m on 1 . U I <iU 11 . . 0

1 1 •Do QQ 1 y y . 1 o

1 .UUuU QO

1 n . Q • 9 1 U o c QOyy . y o 0.9885 3 13-2-1 102.38

.9829 3 12-4-4 103.20

.y/ 1 y

QO 1 D U 1 U4 . OD

. yodD 0J loo ^ 1 UD . Do

.yb 1

J

o

C. TOCO 1 Do . DU

.9561 <1 13-4-1 107.34

.9458 1 10-9-3 109.06

. y4 1 U

O

C ooo ooo 1 no QQ I Uy . OO

Q 1/1.1 .1 14 11 119 /] c;

1 I £ . 4D .9084 4 14-3-1 115.97

. jUH 1 11 1 d O u 1 1 D . OO .8956 4 14-4-0 118.65

.8913 1 14-3-3 119.59

.8871 6 14-4-2 120.52

.8751 3 14-5-1 123.33

.8597 5 15-2-1 127.28

51
strontium aluminum oxide, Sr Al,0

Sample

The sample was prepared by heating 8-A1203 and SrCOa together at 1000 °C overnight. It was

then ground and reheated twice at 1600 °C for four hours. It was annealed at 800 °C for two hours after a final grinding.

Color

Colorless

Opticaldata

Isotropic N= 1.728

Structure

Cubic, Pa3 (205), Z = 24, isostructural with

Ca3Al20e [Lagerqvist et al . , 1937]. The structure of Ca3Al206 was determined by 0rdway[1952]

NBS lattice constants:

a = 15.8440(4)A

Density

(calculated) 4.136 g/cm

Reference intensity

'/'corunduffl"

Additional patterns

1. PDF card 3-0741 [McMurdie, 1941]

2. Lagerqvist et al. [1937]

References

Lagerqvist, K. , S. Wallmark, and A. Westgren

(1937). Z. anorg. allgem. Chem. , 234, 1. McMurdie, H.F. (1941). J. Research NBS, 27, 499. Ordway, F. (1952). Proceedings of the 3rd international symposium on the chemistry of cement,

page 91

.

o Internal standard W, a =^ 3.16516 A

oi A = 1.54056 A; temp, 25 °C

d (A) / hkl

7 in / . 1 U 4 210 12.46 6.49 c Oil 21

1

13.64

5.60 1 U 220 15.82

c on 5 . 29 2 221 16.75 4.782 £. 31

1

18.54

4 . 397 5 230 20.18 4.235 1 L 321 20.96 3.964 o0 400 22.41 J.o4o 1 410 23.11 3.535 o

L 331 24.47

O /ICO 3 .458 5 421 25.74

3.235 o 422 27.55

3.171 oL 430 28.12

3 . 050 1 51

1

29.26

L . 943 3 432 30.35

2 . 892 5 521 30.89 2.799 1 r\r\ 440 31 .95 2.675 < 1 531 33.47

li . 50d o0 con 620 35.80

3 621 36.25

2.447 <1 541 36.70

2.362 1 630 38.07 2.336 1 631 38.50

2.286 15 444 39.39 2.263 1 632 39.80

2.219 1 711 40.63

2.176 1 641 41 .47 2.156 1 721 41 .87 2.118 1

0

642 42.66

2.100 1 722 43.03

2 .063 3 731 43.84

2.029 2 650 44.62

2.012 2 732 45.02

1 .981 30 800 45.77

1 .965 2 810 46.16

1 .936 2 733 46.89

1 .908 2 821 47.63

1 .895 2 653 47.98

1 .867 4 822 48.72

1 .855 <1 830 49.08

1 .806 2 832 50.49

1.794 1 752 50.85

1.771 6 840 51 .56 1.760 2 841 51 .90

1 .739 1 911 52.57

1.7087 1 921 53.59

1 .6892 2 664 54.26

1 .6797 1 922 54.59 1.6429 <1 852 55.92

52
strontium aluminum oxide, Sr Al,0^ - continued

d (A) I 20(^)

1 .dj38 1 932 56.26

\ .b\ 1

1

3b O /I /I o44 56.89

1 en o o

1

.

d9^3 < 1 o o o 933 57 .86

1 .5764 <1 10-1 -0 58.50 1.5537 3 10-2-0 59.44

1 . 5464 2 IO'2'I 59.75

1 .5315 1 951 60.39

1 C T "7 "7 1 .5177 <1 10-3-0 61 .00 1.5110 1 10.3-1 61 .30 1.4906 1 10-3-2 62.23

1 .4//0 < 1 953 62.83

T /I c /I yi

1 .4644 1 1 n /I 1 I0'4-

1

o3A7

T /I /I o

1 .4463 1 1 0 -4 •

2

64.36

1 .4279 <1 11-1 -1 65.29

1 .4168 1 10-5-0 65.87

1 /I 1 1 o

1 1 1 • 2 •1 66.13

1 .4000 1

5

880 66.76

1 . 3841 1 11 •3'1 67 .63

1 .3685 <1 11 •3-2 68.51

1 .3584 1 10-6-0 69.09

1 . 3441 <1 11 •3'3 69.93

1 . 334b < 1 11 /I o1 1 •4-2 "7n CI 70.51

1 . 3 1 9o oL

1 o n n 71 /II 71.41

1 .3155 2 12-1 -0 71.68

1 .3069 <1 11 •5-1 72.23

T o mn

1 .19/3 <1 12'2-1 72 .81

1 .2850 2 12*2'2 73.66

1 .2808 2 12'3'0 73.94

1 .2646 <1 12-3-2 75.05

1 .2605 <1 11-6-1 75.34

1 . 2524 12 12-4-0 75.91

1 . 2450 <1 12 •3-3 76.44

1 . 2332 < 1 in o 11 0 -8 •

1

77.31

1 .2224 <1 10-8-2 78.12 1.2186 1 12-5-0 78.41

\ .d \ ID 1 1 O . 1 .1

1 3 "1 • 1 78.95

1 .2044 <1 12-5'2 79.52

1.2013 1 13-2-1 79.76

1.1941 2 12-4-4 80.34

1 .1842 <1 13-3-1 81.15

1 .1680 2 12-6-2 82.52

1.1649 1 12-5-4 82.79

1 .1526 <1 13-4-2 83.87

1.1434 4 888 84.70

53
strontium bromide fluoride, SrBrF

Sample

The sample was prepared by melting a stoichiometric mixture of SrBr2-6H20 and SrF2. After

being ground, the sample was annealed at 500 °C overnight, then reheated at 400 °C for about 65 hours

.

Color

Colorless

Optical data

Uniaxial (- ), Nq= 1.728, Ng= 1.711

Structure

Tetragonal, P4/nmm (129), Z=2, matlockite type,

by analogy. The structure of PbClF (matlockite)

was determined by Nieuwenkamp and Bi jvoet[1932l

NBS lattice constants:

a= 4.2180(3)A

c= 7.3425 4

Density

(calculated) 4.742 g/cm^

Reference intensity

'^'corundum"

References

Nieuwenkamp, W. and J.M. Bi jvoet(1932) . Z. Krist.

81, 469.

Internal standard W, a = 3.16516 A

CuKai A = 1,54056 A; temp. 25 "C

d (A) / hkl

7.32 2 001 12.08

3. 570 on20 nno 002 O /I o o 24.23

o no

n

d.9o\ bo Tin1 10 on nc 2.769 100 102 ,1 1

1

32.30 Z.447 1 nno 003 36 . 69

2.314 30 112 38.88

O T 1 "7 1 O

1 O

1 n o 103 AO CO i\d. . DO 2.110 o c 3b onn 200 /I o o o

1 .892 1 1 1 3

/I O AC 4o.Ud

1 .o3b Q0

nn/1

1.829 7 202 49.81

1 . 683 on20 104 c /I yi o d4.4o

1 .678 40 212 54.64

1 . 563 5 114 c n n /I 59 . 04

1 .494 9 213 CO n

A

62.09

1 .491 9 220 62.23

1 .4684 2 005 CO o o 63 . 28

1 .3850 2 204 67 . 58

1 .381

1

2

O OO OAT 222 ,301 /n on 6/ .80

1 . 3338 7 310

7 n c c 70 . bb

1.3153 13 214 71.69

1 .3127 1

2

302 ,31

1

7 1 .80

1 .2537 4 31

2

"7 C 00 /b .liL

1 .2237 2 nnc 006 7Q no /O . KiC

1 .2054 2 205 79.44

1.1714 <1 313 82.23

1 .1590 1 215 83.30

1 .1578 1 O O /I 224 o3.4l

1 .1322 2 116 0 C "7/1 8b . /4

1 .1160 6 304 87.29

1.1143 5 322 87.46 1.0788 2 314 91.12

1 .0585 2 206 93.39 l!0556 3 323 93.72

1.0491 1 007 94.49

1 .0465 2 225 94.79

1 .0179 1 107 98.35 1.0156 1 305 98.65 0.9943 1 330 101 .54 .9894 2 117 102.25

.9868 5 324 102.63

54
strontium chloride fluoride, SrCIF

Sample

The sample was prepared by melting an equimolar

mixture of SrCl2and SrFj. After being ground, the sample was annealed at 500 °C for 75 hours.

Color

Colorless

Optical data

Uniaxial (-), Np= 1.644, Ng= 1.630

Structure

Tetragonal, P4/nmm (129), Z=2, matlockite type,

by analogy. The structure of PbClF (matlockite)

was determined by Nieuwenkamp and Bi jvoet[l 932].

NBS lattice constants:

a= 4.1256(1)A

c= 6.9598(2)

Density , (calculated) 3.983 g/cm-'

Reference intensity

References

Nieuwenkamp, W. and J.M. Bijvoet (1932). Z.Krist.

81, 469.

o Internal standard W, a - 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

d(A) I hkl 20 (°)

6.98 20 001 12.67 3.549 90 101 25.07

3.479 30 002 25.58

2.917 90 110 30.62

2.690 12 111 33.28

2.660 100 102 33.67 2.320 1 003 38.78

2.235 75 112 40.32

2.063 50 200 43.85

2.022 25 103 44.79

d (A) / hkl 20 (°)

1.978 3 201 45.83

1.816 12 113 50.20

1.783 20 211 51.18

1 77/1 1 Q

1 .7400 1 004 52.55

1 .6298 30 212 56.41

1 .6030 18 104 57.44

1 .5420 1 203 59.94

1 A CiA 1

1 D^: . U4

1 .4583 12 220 63.77

1.4439 12 213 64.48

1 .4276 1 221 65.31 1.3917 3 005 67.21

1 . o"iOO C0 JU 1 oy . DO

1 .3453 6 222 69.86

1 .3189 1 105 71 .47

1 .3047 8 310 72.37

1.2790 5 302 74.06

\ . dOOO 1 T1

J

91/1 c. \ 47/1 Q7

1 .2563 5 115 75.63

1 .2348 1 223 77.19

1 .2216 10 312 78.18 1.1829 2 303 81 .26

1 1 fin? 1 . 1 DU^ 9L. uuo OJ .CKj 1.1540 6 205 83.75

1.1371 3 313 85.28

1.1290 2 321 86.04

1 .1168 1 106 87.22

1 . 1 1 1 H' OL 91 c: R70/ . IK/ D 1.0869 5 322 90.26

1 .0787 4 304 91 .13 1.0317 3 400 96.60

1 .0262 4 323 97.29

1

1 . mil U 1 1 1 1 QQ OK yy ,c.o

1 .0070 3 225 99.80

0.9941 1 007 101 .58 .9888 2 402 102.34

.9821 1 216 103.32

1 ooU 1 U4 . /o .9665 <1 107 105.69

.9615 3 412 106.47

.9560 4 324 107.37

.9519 4 315 108.04

.9410 3 117 109.89

.9365 2 332 110.68

.9225 3 420 113.23

.9188 3 413 113.94

.9080 1 226 116.06
strontium manganese oxide, SrMnO^ (hexagonal)

Sample

The sample was prepared at NBS by Negas and

Roth [1970].

Color

Dark gray

Structure

Hexagonal, P63/nmc (194), Z = 4, isostructural

with hexagonal BaMnOg [Negas and Roth, 1970].

NBS lattice constants:

' ' a = 5.4490(1 )A

c = 9.0804(2)

Density

(calculated) 5.420 I

Reference intensity

'^'corundum" ^'^

Polymorphism

SrMnOa exists in a cubic metastable form at am- bient conditions. At pressures above 50 k bars and above 850 °C, it forms another hexagonal

form with c ^ 13.4^. [Syono et al.,1969].

Additional patterns

1. Negas and Roth [1970]

2. Syono et al . [1969]

References

Negas, T. and R. S. Roth (1970). J. Solid State

Chem. 1 , 409. Syono, Y., S. Skimoto, and K. Koto (1969). J. Phys. Soc. Japan 26, 993.

0 Internal standard W, a = 3.16516 A

ai X = 1.54056 A; temp. 25 X

d (A) / hkl

4.719 6 100 18.79 4.539 1 1 Q li/l 4.187 1 1 u 1 91 90 3.272 DD 1 97 9'^ CI . Co 2.725 1 UU 1 1 u OC . OH

2 . 548 50 103 35.19 2.360 1

1 00"^R . 1

1 nu 2.336 1 1 1 c. 00 . o\j 2.284 7 9mcu 1 ^Q A9 2.270 Q 0^ . u/

2.093 50 202 43.18

2.047 Q dZI 99

1 .8610 on30 AQ. on

1 .7499 1 91 1 K'? 9*5

1 .7440 0 11/1

1 1 '* c;9 /L9

1 .6947 7 105 54.07

1 .6601 1 U

1 .6356

r0

9n/i c;f; 10

1 . 5733 1

4

DO .DO

1 . 5501 < 1 oU 1 . J?

1 .5366 17 213 60.17

1 .5136 1 UUo fii 1ft

1 .4411 8 1 U6 R/1 K9 D4 . Oc

1 .4391 7 9nc dub P.A 79

1 .4028 4

01 A

(. 14 (^fs K1 DO . D 1

1 .3622 14 220 68.87

1 .3231 1 TIC 1 1 D

71 91 1 \ .C\

1 .2931 1 3U4 7"? 19 1 i . \ C

1 .2740 9 9nc 7A An

1 .2729 6

on c 7/1 /IP

1 .2576 4 312 75.54

6 313 1^.11

1.1891 <1 305 80.75

1 .1680 3 224 82.52

1.1539 4 216 83.76

1.1419 4 402 84.84

1.1351 3 008 85.47

1 .1338 2 314 85.59

1 .0994 4 403 88.96

1 .0908 1 306 89.85

56
strontium manganese oxide, SrMnO (hexagonal) - continued

d (A) / hkl 2tJ('>)

1 .0618 2 315 93.01

1 .0531 3 322 94.02

1 .0477 4 118 94.65

1 . 0298 5 410 96 .83 1.0193 3 323 98J7

1 .0125 1 226 99.07 0.9898 4 316 102.19

.9772 1 324 104.04

. 9378 414 110.44

!9303 4 406 111 .78

.9275 4 209 112.29

.9241 2 502 112.93

.9204 5 308 113.63

. 9081 3 330 n-n-10 1 1 6 .03

".9011 3 503 117^47

.8917 1 420,1 -O-IO 119.49

.8875 1 421 120.43

.8806 3 326 122.03

.8751 5 422 1 23. 34 !8720 8 228 124 '.09

.8614 2 M-10 126.81 .8555 5 423 128.42

.8514 1 416 129.58

.8474 2 510 2-0-10 130.73

!8432 <1 334 131 .99

.8375 1 505 133.79

.8331 2 512 135.21 .8300 2 424 136.25

. O 1 D 1 J 0 1 J

1/11 /in .8132 3 l-O-ll 142.62

.8092 1 2-MO 144.31

.8005 4 425 148.40

.7991 2 319 149.14

.7940 1 514 151 .93

57
strontium manganese oxide, SrMnOj (cubic)

Sample

The sample was prepared at NBS by Negas and

Roth [1970].

Color

Dark grey

Structure

Cubic, PmSm (221), Z = 1, perovskite type [Ne- gas and Roth, 1970].

NBS lattice constant:

a = 3.8060(1)A

Density , (calculated) 5.739 g/cm^

Reference intensity

I/I corundum5.6

Polymorphism

Cubic SrMnOj is metastable at room temperature

and pressure. The stable form is hexagonal. An- other hexagonal form exists at pressures above

50 k bars and above 850 °C [Syono et al.,1969].

Additional patterns

1. Negas and Roth [1970]

o Internal standard Ag, a - 4.08641 A

CuKa 1 X = 1,54056 A; temp. 25 °C

d (A) I hkl

3.808 2 100 23.34

2.691 100 110 33.26

2.196 17 111 41.06

1 .9031 35 200 47.75

1 .7022 1 210 53.81

1.5535 40 211 59.45

1 .3455 18 220 69.85

1 .2689 1 300 74.75

1 .2034 15 310 79.60

1 .1476 3 311 84.32

1 .0986 6 222 89.04

1 .0554 <1 320 93.75

1.0172 15 321 98.44 0.9516 3 400 108.09

.9231 1 410 113.12

.8971 10 411 118.32

.8731 2 331 123.82

.8510 11 420 129.68

.8305 1 421 136.09

References

Negas, T. and R. S. Roth (1970). J. Solid State

Chem. 1 , 409. Syono, Y., S. Skimoto, and K. Koto (1969). J. Rhys. Soc. Japan 26, 993.

58
Zinc ammine chloride, Zn(NH3)2Cl2

Sample

The sample was precipitated by adding a concen- trated NHitOH solution to a concentrated solu- tion of ZnCl2 and NH4CI

.

Color

Colorless

Optical data

Biaxial (-), Na=1.598, Ne=1.618, Ny=1.624, 2V is large.

Structure

Orthorhombic, Imam (74), Z = 4. The structure

was determined by MacGillavry and Bijvoet

[1936].

NBS lattice constants: o a = 8.100(1)A

b = 8.510 1 c = 7.795(1'

Density

(calculated) 2. 106 g/cm^

Reference intensity

'^'corundum °

^

Additional patterns

1. PDF card 1-165 [New Jersey Zinc Co.]

2. MacGillavry and Bijvoet [1936]

Reference

MacGillavry, C. H. Krist. 94, 249. and J. M. Bijvoet (1936),

0 Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

d (A) / hkl

5.86 100 1 1

0

15.10

5.745 75 Oil 15!41

H , L.0 / 9 020 20.85

4.051 5 200 21.92

3.895 70 002 22.81

3.392 55 1 21 26.25

3.310 55 211 26.91

50 112 27.46

2.933 65 220 30.45 2.874 45 022 31 .09

2.807 5 202 31 .86 2.677 5 130 33.44 2.483 2 013 36.14

2.345 1 U C.C.C 2.226 1 2 231 /in /in

2.207 1 D 1 ic /in 2.188 16 321 41 .22

2. 140 14 123 42.20

2.118 7 21

3

/1 0 cc i^i. . 55 2.026 1

1

400 44 . 70

1 .990 2 141 45.54

1 .956 1

0

oou to . 0 J

1 .950 12 004 46.53

1 . ^ 1 D 3 033 47.41 1.910 4 411 47.57

1.883 9 240 48.29

1 .850 •30 1 1 4- 1.796 6 402 50.78

1 771 1 . / / 1 1 024 51 .56

1 .7481 9 332 52.29

1.7321 6 233 52.81

1.7137 6 323 53.42

1 .6961 19 242 54.02 1.6629 5 051 55.19

1 .6552 6 422 55.47

1 .6229 5 224 56.67

1 .6125 2 143,431 57.06

1 .5918 2 510 57.88

1 .5338 1 015 60.29

59
Zinc cobalt oxide, ZnCo 0

Sample

Zinc and cobalt in a 1:2 molar ratio were dissolved in nitric acid. The solution was evaporated to dryness. The product was heated to 450 °C for 10 minutes and quenched.

Color

Black

Structure

Cubic, Fd3m (227), 1=8, spinel type. The structure was determined by Natta and Strada [1928]

from powder data.

NBS lattice constants: o a = 8.0946{2)A

Density

(calculated) 6.192 g/cm

Reference intensity

I/I . - 2.3

corunduni

Additional patterns

1. PDF card 1-1149 [Hanawalt et al.,1938].

2. Holgersson and Karlsson [1929].

3. Natta and Passerini [1929].

References

Hanawalt, J.D., H.W. Rinn, and L.K. Frevel (1 938)

.

Ind. Eng. Chem. Anal. Ed. 10, 457. Holgersson, S. and A. Karlsson (1929). Z. Anorg.

Allgem. Chem. 183, 384. Natta, G. and L. Passerini (1929). Gazz. Chim.

Ital. 59, 620. Natta, G. and M. Strada (1928). Atti reale accad.

nazl. Lincei 7, 1024.

o Internal standard Ag, a - 4.08641 A

UuKa , A = 1.54056 A; temp. 25 °C

I hkl

H ,0/ / 10 111 18.96 2.863 CCKJ '^^ 99 2.440 1 uu O 1 1 ^fi fin c , 66/ q 999 38 49

0 no/1 1 ft

1 o inn 44 7T

1 , oDcS 1 331 48.99

1 .6524 1 c a?? 55.57

1 .5575 59 . 28

1 /I onv 1 . JU / 03 Mn

1 . job 1 1

1 3 O 1 UO . v>

1 07QQ 3 620 74.00

1 .2344 OO 77 ??

1 .2203 5 622 78.28

1 . 1 Do4 2 444 82.49

1 .1333 1 711 85.63

1 .0817 4 642 90.81

1 .0538 11 731 93.93

1 .0119 4 800 99.15

.9540 2 822 107.69

.9346 7 751 111 .01

.9285 2 662 112.12

.9051 2 840 116.66

60
Zinc manganese oxide (hetaerolite), ZnMnjO

Sample

The sample was made by heating equimolar a- mounts of ZnO and MnzOs at 900 °C overnight.

After grinding, it was reheated at 900 °C for

three hours. A small amount of Mn02 was added

and the sample was heated at 1000 °C overnight.

Color

Dark brown

Structure

Tetragonal, I4i/amd (141), Z=4, distorted spinel type [Frondel and Heinrich, 1942]. Also, it was found to have the cations in the "normal"

spinel positions [Sinha et al . , 1957].

NBS lattice constants: ^ a = 5.7204(2)A

c = 9.245(1)

Density , (calculated) 5.252 g/cm^

Reference intensity

I/I corundum 2.7

Additional patterns

1. PDF card 18-1484 [Frondel and Klein, 1965],

natural mineral

.

References

Frondel, C. and C. Klein, Jr. (1965). Am. Mineralogist 50, 1670. Frondel, C. and E.W. Heinrich (1942). Am. Mineralogist 27, 48. Sinha, A. P. B., H. R. Sanjana, and A. B. Biswas

(1957). Acta Cryst. 10, 439.

Internal standard Ag, a = 4.08641 A

CuKoi A= 1.54056 A; temp. 25 "C

d (A) I hkl 20(V

4.87 10 101 18.20

3.047 45 112 29.29 2.862 19 200 31 .23 2.715 65 103 32.97 2.466 100 211 36.40

2.432 12 202 36.93

2.311 10 004 38.94 2.022 16 220 44.78

1 .798 7 204 50.73

1 .760 15 105 51 .92

1 .684 12 312 54.44

1 .621 9 303 56.73

1 .564 25 321 59.02

1 .522 40 224 60.80

1 .439 4 116 64.71

1 .4299 17 400 65.19

1 .4105 2 323 66.20

1 .3721 1 411 68.30

1 .3565 2 206 69.20

1 .3273 4 305 70.95

1 .2944 2 332 73.04

1 .2790 2 420 74.06

1 .2652 9 413 75.01

1 .2328 4 422 77.34

1 .2161 3 404 78.60

1 .2043 <1 325 79.52

1 .1733 5 316,217 82.07

1 .1553 3 008 83.60

1 .1351 2 431 85.47

1 .1192 2 424 86.98

1 .1100 5 415 87.89

1.0901 3 512 89.92

1 .0725 6 433 91 .81 1.0553 2 521 93.76 1.0150 5 327,336 98.73

1.0113 6 440,109 99.22

1 .0043 3 523 100.16

1 .0031 2 228 100.32 0.9842 2 426 103.01 0.9730 5 435 104.68

61
Zinc tin oxide, Zn^SnO^

Sample

A stoichiometric mixture of ZnO and Sn02 was heated at 1000 °C overnight.

Color

Colorless

Structure

Cubic, Fd3m(227) ,Z=8. Isostructural with spinel.

The structure was determined by Earth and Pos- njak [1932].

NBS lattice constant:

a = 8.6574(3)A

Density , , (calculated) 6.416 i/cm^

Reference intensity

'/'comrKJu.n= 6.8

Additional patterns

1. PDF card 14-381 [Filippova et al . , I960].

References

Barth, T.F.W. and E. Posnjak (1932). Z. Krist.82,

325. Filippova, N.A., E.V. Savina, and V.A. Korosteleva (1960). Russ. J. Inorg. Cham, 5, 691.

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 "C

d (A) I hk\ ^ ( /

5.001 25 111 17.72

0 . UO L 1

1 QV 99n 90 1 /I ^ . Q 1 J 1 nn 0 1 1 7 ZlCiq 9n 999 '3C 01 ^ * 1 O J 9^ /inn 'fUU H 1 . oy

1 .986 3 331 45.64

1 . / DO 7 499 Cl (^7

1 . OD J jU 0 1 1 in DO . 1

U

1 . D JUH oO cn /I /I dU . 44

\ . 4-0 00 /I OO 1 CO c 1 DO . 0 1

1 .3688 2 620 68.49

1 . OdUO Qy 0 Jo 71/ 1 . 00

1 . OUOd 00 A99 79/ ^ . o4

1 O/I OQ 0

/I /I /I 7C no /D . uy

1 ^ c.\C\ / 1 1 7Q Ql

1.1569 2 642 83.49

1 . \CI\j 1

9

7 '51 / 0 1 Qf; 9*3

1 . UoiiU /] Qnn oUU on 7Q yu . 10

1 . UD /

y

< 1 / 00 o'3 yi

c

yo . ^0

1 n9n9 1 R99 QQyo . uo

0.9997 8 751 100.80

/I DDil 1 ni 7/1 QA7Q . yo/y Q/1 n o^U 1 nc /t

c

1 Ub . 40 .9502 1 911 108.32

.9229 I 664 1 10. 1 u

.9075 6 931 116.16

.8835 12 844 121 .34 .8701 1 933 124.56

.8489 2 10-2-0 130.28

.8369 8 951 133.96

.8331 4 10-2-2 135.22

.8073 1 953 145.18

.7903 2 10-4-2 154.14
Barium bromide, BaBr^

Structure

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

lead chloride. The structure was determined by

Doll and Klemm [1939] and refined by Brackett

et al. [1963].

Lattice parameters

a=8. 276(8), b=9. 919(8), c=4. 956(4)^ [ Brackett

et al. , 1963]

Density

(calculated) 4.851 g/cm^

Thermal parameters

Isotropic [Brackett et al . 1963] Ba 3.37

Br(l) 0.70

Br(2) 0.92

Atomic positions

Brackett et al . [1963]

Scattering factors

Ba^+ [Cromer and Waber, 1965]

Br- [3.3.1A]

Both were modified by the real part or the dispersion correction [3.3.2B]

Scale factors

(integrated intensities) 9.617 x 10"* Additional patterns

1. PDF card 2-655 [Doll and Klemm, 1939]

Reference

Brackett, E.B., T.E. Brackett, and R.L. Sass(1963).

J. Chem. Rhys. 67, 2132. Cromer, D.T. and J.T. Waber (1965). Acta Cryst.

18, 104. Doll, W. and W. Klemm (1939). Z. anorg. u. allgem.

Chem. 241, 239.

Calculated Pattern (Peak heights)

0 a (A) I nm 2dC) ^ A = 1.54056 A

4,96 0 2 0 1 7 . a 8

H .

1 6 0 1 1 20 . U2 4.2b 20 1 2 0 2 0.86

4,14 1 1 2 0 0 2 1.46

3,907 1 7 1 1 1 22.74

3 . 8 1 ft J 2 1 (J 23.28

3.227 62 I 2 1 n .bz

3,177 42 2 0 1 28.06

3 . Q70 20 1 3 0 29.06

3.02b f 0 0 2 1 1 29 . bO

? . 7 b 1 4 H Q 3 I 3 2.52

2.674 b 2 2 1 33.48

2 . 6b7 1 3 3 1 0 33.70

2 . 609 23 1 3 1 34.34

2 . 563 9 2 3 0 34.70

? • 4 7 D 0 u nu Q 2 3 6,22

2.411 33 3 2 0 37.26

2,342 I 6 3 1 1 38.40

2.291 26 2 3 1 39.30

2.217 1 0 2 2 40.66

2.142 3 2 2 4 2.16

2.126 b 2 4 0 + 42.48

2.121 3 3 3 0 42.60

2.069 3 4 0 0 43.72

2,026 3 4 1 0 44.70

1 , 9bb 2 2 2 4 6.42

1 .929 9 1 3 2 + 47.08

1.910 2 4 2 G 4 7.58

1 .842 3 0 5 1 49,44

1.812 7 3 1 2 50,30

1.798 £. 5 1 5 0,74

1.789 7 2 3 2 + 51,02

1,783 4 2 1 5 1,18

1 , 7b3 t 0 0 4 2 + 52,14

1.728 2b 3 2 2 52.94

1,683 ^ 2 B 1 5 4,48

1.633 1 5 1 0 56.30

1 , 62 1 3 1 6 0 56.74

1.614 2 2 4 2 57.02

1,610 2 3 3 2 57.16

1 , b88 4 4 4 0 + 58.02

1,570 3 5 2 0 58.76

1 . b6fi 3 4 1 2 58 . 8M 1,550 1 2 5 1 1 59,58

1.540 b 1 2 3 60,02

1.535 6 2 6 0 + 60.24

1 .532 8 3 5 1 60,38

1 .522 2 1 5 2 60,80

1,516 7 2 1 3 6 1.06

1.512 5 4 2 2 6 1.24

63
Barium bromide, BaBr^ - continued

d (A) / hkl 260 o A = 1.54056 A 1 . H 7 8 4 0 3 3 62 . a4 1 • H 6 A 1 2 6 1 6 3.38 1 . 4 'i 5 2 1 3 3 63.94 1 . 4 b 1 3 2 5 2 64.14

1.432 1 4 3 2 6b . I C 1.418 3 5 3 1 6b . oQ

1.403 2 3 1 3 66.60

1.397 2 1 7 0 66.94

1.392 3 2 3 3 67,22

1.377 3 5 4 0 6 8.04

1.366 1 6 1 0 68,64

1.363 3 0 7 1 + 68.84 1 . 3S6 3 1 6 2 69.20

1.344 2 1 7 1 6 9.92

1.337 2 4 2 70.34

1.326 2 5 2 2 + 7 1 . 0 1) 1.317 1 6 1 1 7 1 . b6

1.30b 3 6 2 72.34 1 .29? \ 6 Q 7 3.22 1 . 2B4 1 6 2 1 73.76 1 . 27n 1 0 5 3 74,70

1.250 1 4 6 1 76.10

1.239 2 0 0 4 76 . Bb 1.231 3 4 3 7 7 . b 0 1.217 2 1 7 2 78.56

1.214 2 2 5 3 78,80 1 . 2U3 3 5 4 2 7 9.60 1 . 1 9fc 6 1 2 8 0.16

1.16 1 \ 1 3 83.10

1.153 1 3 5 3 83.82

1.15 0 7 2 Q 84.10

1.14 5 4 6 2 84 . b2 1 . 1 3 p 4 7 1 8i) . 22 1.12 3 3 1 4 8 6.62 1 . 1 2 r; "7 2 86 . a H 1.117 1 2 3 4 8 7,18 1 . 1 OS 1 u 4 4 8 6.06

1.10 4 ' b 86 . bo

1.117 2 8 ci • 6 H 1.076 1 0 7 3 9 1.46

1.067 1 1 7 3 + 92.46

1.064 1 4 6 0 92.80

1.061 7 1 2 93.12 1 . 0 -4 3 7 2 2 9b.lt. 1.036 6 6 1 96 . I Q 1 . P J 7 b 5 3 99.7b

.985 1 lO 0 + 102.94

.977 4 8 2 + 104.04

.966 1 1 0 1 1 Ob . 80 . .965 1 2 b 1 Ob . do

Calculated Pattern (Integrated) 0 d (A) / ^ ^ \ / X'* = i7 D'tUD '^/tO^f^

A 0 1^

4,96 4 0 2 0 17,87

4.43 ( H 0 1 1 2 0,01

4.25 1 8 1 2 0 20,86

4.14 1 0 2 0 0 2 1,46 3 . 90r 1 6 1 1 1 22.74

3.819 1 2 1 0 23.27 3 . 22fl 62 1 2 1 27.61

3.177 9 2 2 Q 28.06

3.176 34 2 0 J 28.07

3,070 1 9 1 3 0 2 9.06 3 . C 2 5 1 00 2 1 1 29.50

2,750 4 / 0 3 1 32.53

2.675 4 2 2 1 33.47

2,658 1 3 3 1 0 3 3.69

2.610 2b 1 3 1 34.33

2.583 9 2 3 0 34.70

2.480 2 1 0 4 0 36.19

2.47b 4 7 0 0 2 36.22

2.411 3 7 3 2 0 37.27

2.34;? 1 9 3 1 1 38,40

2.291 28 2 3 1 39.30

2.217 1 0 2 2 40.67

2.141 4 1 2 2 42.17

2.127 3 2 4 0 4 2.46

2.126 2 2 0 2 42.49 2 , 1 1 fl 2 3 3 0 42,65

2.069 3 4 0 0 43.7 1 2.025 3 1 0 4 4,71

1.955 2 2 4 1 4 6,42

1.954 ^ 2 2 2 4 6.43

1.929 2 1 5 0 4 7.0/

1,92a 9 1 3 2 4 7.09

1.910 1^ 2 Q 4 7.58

1,842 1^ [J

b 1 4 9.45 1 . B 1 2 3 1 2 50.30

1.798 2 1 5 I 50.74

1.769 3 2 5 0 51 .01 1.788 5 2 3 2 5 1.03

1.782 2 4 2 1 5 1.23 1 .754 1 4 3 0 52.10

1.753 1 2 0 4 2 52.14

1.729 1 1 3 4 1 52.93

1.728 2 1 3 2 2 52.9b

1.683 7 2 5 1 54.49

1.633 1 b 1 0 56.30

1,621 4 1 6 0 56.74

1,614 2 2 4 2 57.01

1.610 1 3 3 2 57.16

1.589 4 4 4 0 58.01

1.580 2 4 tl 2 58.03

64
Barium bromide, BaBr^ - continued

d (A) / 1 c 7 n

B 2 0 9 8.76 i • O B C M 11 c B 8 . 8 4 1 • S 5 1 1 6 5 1 1 B 9 . B 7 1 .bio 6 1 2 3 60.03 1 . b3b 2 6 0 60.23 1 • 5 3 4 J 2 0 3 6 0.27 1 • B 3 2 7 3 cb 1 6 0.38 1 t 7 •? 11 1 B 2 6 0.80 1 .516 a 2 1 3 6 1 . U6 1.513 2 4 2 2 6 1,23 I t ^ 7 8 0 3 3 6 2.83 i t 1 o o 11 11 6 3.37 1 . ^ c; 1 • T 3 D 1 3 3 6 3.94 1 .4&0 3 2 B 2 64.16

1.432 1 4 3 2 6B . 1 0 I • " 1 8 B 3 1 6 B . 8 0 1 U 1 o 1J u 6 B . 8 0 1 t ^4 0 3 2 3 1 3 6 6.60 1 .397 2 1 7 0 66.94 1 .392 M 2 3 3 67.21 I "J 7 ? B 4 G A ft - P a 1 . A A i • ^ o o t1 6 0 6 8 • 6 4 1 • J o J 1 3 6 1 6 8 t ti G 1.363 1 B 1 2 68 . bO 1 .362 3 0 7 1 68 . tt6 I • 3 S 7

"1 1 6 2 O 7 • 1 ' 1*3^4 3 1 -J 1 A Q - 9 ? I "X "X 7 4 4 2 7 0 t 3 1.326 1 B 4 1 7 1 .00

1.326 3 B 2 2 7 1.01 1 . O 1 / 1 6 1 1 7 I - ^ >i / 1 . 3 o 1 . 3 0 B M 2 6 2 7 9 "4 1^ 1 . ^ " ^ J 4 6 0 7 3.23

1.284 1 6 2 1 73.76

1.269 1 0 B 3 74.71 1 . 2 B 0 2 4 6 1 7 a 111 1.239 3 0 0 4 7 6.68

1.231 2 B

B 1 7 7 4 7 1.231 I 3 6 2 77.49

1.230 3 3 4 3 77 . b 1

1.217 2 1 7 2 7 8 . B 6 1.214 2 B 3 / o . / 7 1 . ^ U J S 4 2 7 9 . B 9 1.196 1 6 1 2 80.16

1.16 1 B S 1 3 83.11 1 . 1 B5 1 2 6 1 83.6a 1 . 1 B3 2 3 B 3 83.82 1 . 1 B 0 2 7 2 0 84.10

1.149 1 1 3 4 84.20 ! . 1 4b 2 4 6 2 84 . B3

d (A) / hkl o A = 1.54056 A

1.138 7 4 7 1 8b . 2 1 1.123 1 3 1 4 86.62

1.12 0 2 7 2 1 66.88

1.117 1 2 3 4 8 7.18 1 . 1 ua 2 Q 4 4 a 8 . 0 B

1.10 4 2 6 B 1 8 8.49

1.10 3 1 3 8 1 88.63

1.102 1

c, 3 3 88.6b

1.102 3 3 2 4 68.69

1.076 1 0 7 3 9 1.48

1.067 1 1 9 1 9 2.44

1.067 1 1 7 3 92.47

1.064 1 4 8 0 9 2 . B 2 1.061 1 7 1 2 93.11

1.043 2 7 2 2 9b . I 9

1.036 2 6 6 1 9 6.10

1.023 1 3 9 0 9 7,64

1.019 1 2 5 4 98.27

1.017 1 6 3 98.41

1.013 1 a 0 1 99.04

1.007 1 5 B 3 99.76

1.002 1 3 9 1 100.44

.99b 1 7 B 1 10 1.47

.992 1

c, e Q 10 1 .63 . 9ab 1 1 1 0 0 102.91 . 9 a ^^ 1 1 6 4 102.98

.977 1 4 8 2 104.03

.97 7 1 u, 4 4 104.08

.968 1 0 3 1 1 Ob . 4 1 .966 1 1 1 0 1 1 0 B , 7 7

,96b 1 1 2 b 1 OB . 87 .964 1 2 6 4 1 06 . UB , 9 b 9 1 2 1 b 1 0 6 . a 1 . 9bb 1 8 0 2 1 07 . B8 , 9b4 1 4 7 3 107.64

,949 1 0 3 B 10 8.44

,946 1 3 9 2 10 9.03

.944 1 7 2 3 109.39

.934 1 5 3 111.10

.93 3 1 3 8 3 111.26

.927 1 1 7 4 112.42

.92 1 2 b 8 2 113.47

.92 1 2 b 4 4 1 13. b2

.917 1 8 B 0 114.23

.915 2 1 1 0 2 1 1 4 .o3

.911 1 1 9 3 1 1 B . 4 1 .899 1 2 1 0 2 117.9b

.394 1 4 6 4 1 18.97

.892 2 6 6 3 1 1 9 . b2
Barium iodide, Bal^

Structure

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

lead chloride. The structure was determined by

Den and Klemm [1939] and refined by Brackett

et al. [1963].

Lattice parameters

a=8. 922(8), b=10. 695(8), c=5.304(4)A [ Brackett

et al. , 1963]

Density

(calculated) 5.133 g/c^a

Thermal parameters

Isotropic [Brackett et al.,1963] Ba 4.33

1(1) 0.94

1(2) 0.96

Atomic positions , Brackett et al . [1963]

Scattering factors

Ba2+ [Cromer and Waber, 1965]

I- [3.3. lA] Both were modified by the real part of the dis- persion correction [3.3.2B]

Scale factors

(integrated intensities) 18.55 x lo"* Additional patterns

1. PDF card 2-497 [Doll and Klemm, 1939]

Reference

Brackett, E.B., T.E. Brackett, and R.L. Sass(1963).

J. Chem. Rhys. 67, 2132. Cromer, D.T. and J.T. Waber (1965). Acta Cryst.

18, 104. Doll, W. and W. Klemm (1939). Z. anorg. u. allgem.

Chem. 241, 239.

Calculated Pattern (Peak heights)

d (A) I hkl

A = 1.54056 A

B , 3B 2 G 2 0 16.56

M , 7S 5 0 1 1 18.66

. bV 2 1 2 0 19.34

4 , 6 1 2 0 Q 1 9 . ii 8

M . ?G 1 1 1 1 2 1.16

4,12 3 2 1 Q 2 1.56

9 1 1 2 2 5.66

3.414 6 1 2 0 J 26.06

3 . 3u9 30 [ 3 Q 26.92

3.252 1 no 2 1 1 27,40

2 . 9

9

4 1 nU

1 1I 30.18

y H 7 "7 7 2 2 3 1,06

2.866 1 7 3 1 Q 3 1.18

2 . 8og 24 \ 3 1 3 1.84

2 . 7 8 H 1 b 2 3 0 32,12

2 . A 7 4 1 9 0

nU 33.48

^ . 6 b 1 4 6 0 nu

0

c. 3 3,78

2 . S99 32 1J 2 n 34,48

2.562 3 1 if r\U 3b, 00

2.521 1 2 3 1 1 35,58

2.466 1 b c. 3

1i 36.40

. J -5 4 1 x

£.

11 3 8,54

2 . 2V3 1 7- nU 39,26

2.284 2

1 3 U 39.42

2.230 2 M 0 u + 40,42

2.163 b

u 1i n 4 1,32

^

9 t inn I u b 2 4 2,94

2.097 4 2 2 t. 43.10

2.080 3 I 0 43.48

2.070 1 3 1 3 2 43. 70

2.059 4 4

r,u 43,94

2 . Q 1 9 2 4

11

11 4 4,86

1.984 5 0

c3 1 45,70

1 .947 9 3 1 46,62

1.929 4 2 5 47,08

1 .920 9 2 3 2 + 4 7.30

1.89! 2 4 3 0 4 8,06

1.883 1 0 0 4 2 46.30

1.862 1 5 3 4 1 48,88

1.857 22 \ 2 2 49.02

1.843 2 1 4 2 49.42

1.812 9 2 5 1 50. 30. 1.781 1 4 3 1 5 1.26

1.760 2 b 1 0 51 ,90

1.748 3 1 6 0 52 , 30

1.731 2 3 3 2 52,86

1.713 2 4 4 0 53.46

1.708 1 4 0 2 53,62

1.693 1 5 2 0 54,14

1.686 4 4 1 2 5 4.38

66
Barium iodide, Bal^ - continued

d (A) / hkl 9 /o \ A = 1.54056

A

1.670 1 3 5 1 1 54.92

1.655 3 2 6 0 55.46

1.650 1 2 1 2 3 + 5b , (j6 1 . 6M'4 6 2 U 3 6b . aa 1.637 3 1 2 b 6 • 1 4 1 . 62S 8 2 t4 ^ 66 . bO 1 . 5 V 6 1 3 0 57.72 1 . 58-4 3 0 3 3 bd . 20 1.580 3 2 1 58.36

1.571 1

c. 2 bo.//

1.560 5 2

(1? 59.18

1.640 1 4 3 2 60 . J4 1.528 3 b 3 1 + 6U . 54 1.506 3 1 7 nU + 6 1 . b 4 1 • 193 2 2 J J 6 2.14

1.484 3 rb

u 62 . b2 1 . 47i 1 6 1 G 63.06

1.468 3 0 7 1 + 63.28 1 .467 3 5 1 2 63.36

1.459 2 1 6 2 6 3.72

1.449 4 1 7 1 64.24

1.439 2 4 4 2 64.74

1.429 2 B 4 1 65.22

1.427 1 5 2 2 6b . 36 1.419 1 6 1 1 65.74

1.404 3 2 6 2 66.54

1.400 2 2 4 3 66.74

1.392 2 4 6 0 67,18

1.383 1 6 2 1 67,68

1.374 1 4 1 3 6 8,20

1.367 I 5 a 68 . b8

1.363 2 0 5 3 68 . b4 1.347 2 4 6 1 69.76

1.326 3 0 nu + 7 1,02

1.321 4 3

li*1 3 7 1,32

1.310 3 1 J 72.06

1.303 2 2 S 3 72,46

1.295 3 5 2 72.98

1.288 1 6 1 2 7 3.48

1.247 3 5 I 3 7 6.28

1.244 2 2 o 1 76.46

1.239 1 3 5 3 + 76.88

1.233 3 4 6 2 7 7.34

1.231 2 1 3 4 7 7.48

1.226 1 4 7 1 7 7.82

1.207 2 7 2 1 79,28

1.204 2 3 1 4 79,58

1.197 1 2 3 4 80.10

1.190 2 6 5 1 80,70

1.188 2 3 B 1 + 80.82

d (A) / hkl <1 C7 ( / o A = 7.54056 A

1.185 2 3 3 8 1.10

1.18 1 2 3 2 4 8 1.40

1.156 1 0 7 3 83 . b6

1.147 1 7

-1 84,42

1.14 2 ' 7 1 2 8 4.80

1.133 1 4 1 4 8b . 62 1.123 1 7 2 2 86.60

1.116 6 6 1 + 8 7.2b

1.113 6 2 3 8 7 . b8

1.094 4 6 3 8 9.52

1.093 2 6 4 89.66

1.091 , 8 0 1 89.78

1.054 1 2 9 2 9 3,94

1.053 1 4 8 2 94.08 1 . 04 H ' 8 1 9b . 1 4

1.041 1 1 1 u 1 9b . 44 1.035 1 2 6 4 96.22

1.034 1 1 2 b 96.36 1 . 032 1 2 0 5 96 . b4

1.027 ' 2 1 5 + 9 7.16

1.019 1 3 oT / 98.24

1.015 1 7 2 3 98,72

1.012 1 7 5 2 99.12

1.005 1 6 5 3 100.12

1.004 3 6 3 100.24

.995 1 7 4 10 1.44

.989 5 4 4 + 102,32

.992 5 8 2 10 1,04

.986 1 1 0 2 + 102,72

.960 4 6 4 106,68

.959 6 6 3 106,84
Barium iodide, Bal, - continued

Calculated Pattern (Integrated)

d /A) / hkl

A = 1.54056

A S • 3 5 2 0 2 0 16.56 H . 7'J 4 0 1 1 18.66

H.b9 2 1 2 0 19,34 H .'lib 1 2 0 0 19.89 4 . ) V 1 1 1 1 2 1.17

4.1? 2 2 1 0 2 1.57

3.469 f3 9 1 2 1 25.66

3.426 8 2 2 0 25.99

3.414 56 2 0 1 26.08

3.311 30 1 3 0 26.91

3.252 1 OU 2 1 1 27.40

2.959 4 2 Q 3 1 3 0.18

2.078

b 2 2 1 3 1.05 2 . 8 6 S 1 7 3 1 0 3 1.19 2 . BOB 2 b 1 3 1 3 1.84 2 . 7B5 1 b 2 3 0 32.11

2.674 2 U

Q 0 3 3.49

2.652 5 2 0 0 2 33.77

2.599 35 3 2 0 34.46

2.561 3 1 4 0 35.01

2.521 1 3 3 1 1 3 5 . 5 H 2.466 1 ; 2 3 1 36.41

2.334 I 3 2 1 36.54

2.293 1 2 4 0 39.25

2.284 2 3 3 0 39.42

2.231 1 4 0 0 40.41

2.230 1 2 1 2 4 0.42

2.134 6 4 1 0 4 1.31

2.105b 2 4 1 42,93

2.C97 4 2 2 2 4 3.10 2 . 0 8 Q 3 1 5 0 43.47

2.070 1 i_ I J 1 3 2 4 3.70

2.059 4 4 2 U 43.95

2.019 3 4 1 1 4 4.85 1 . 9 d 4 () 0 5 1 45.70

1.946 1 1 3 1 2 46 . 6 J 1 Q ? Q 4 2

c.3 u 4 7 . u 8 1.921 9 2 3 2 4 7 . <i 9 1.919 2 4 2 1 47.33

1.891 2 4 3 0 48 . UB

1.863 1 2 0 4 2 48.30

1.862 1 4 8.88

1.856 2 1 3 2 2 4 9.03 1 .84^ 2 1 4 2 49.43

1.313 1 1 2 5 1 50.30

1.781 1 4 3 1 5 1.25

1.760 2 5 1 0 5 1.91 1 . 74B 3 1 6 0 52.29

1.730 2 3 3 2 52.06

1.713 2 4 4 0 53.45

68 0 d (A) / hkl 0 /I / 0 \ A = 1.54056

A

1.707 I 4 0 2 53.65

1.693 2 b 2 0 5 4,14

1.686 4 4 1 2 5 4.38

1.670 1 6 5 1 1 54,92

1,655 4 2 6 0 55,47

1.650 6 3 5 1 55,65 1 • 6 5 0 9 1 2 3 55,67

1.644

b 2 0 3 55.09

1.637 3 1 5 2 56,15

1.626 4 4 2 2 56.55

1.625 9 2 1 3 56.61

1.596 1 b 3 0 57.73

1.584 4 0 3 3 58,20

1.560 1 2 6 I 58,3b

1.571 1 2 2 3 58,72

1.560 4 2 5 2 59,18

1.560 3 1 3 3 59,20 1 5 4 0 1 4 3 2 6 0,04

1.529 1 3 6 0 60.50

1.528 4 b 3 1 60.54

1.506 3 1 7 0 6 1,53 1 - c: n L, i . 3 U D 2 3 11 3 6 1,59

1-491 2 2 3 3 6 2.14

1.484 4 5 4 0 62.53

1.473 1 6 1 0 63.07

1.469 1 3 6 1 6 3.25 1 . 4 6 R 3 Q 7 1 6 3,29

1.466 2 5 1 2 63,37

1.459 3 1 6 2 63,71

1.449 5 1 7 1 64,24

1.439 2 4 4 2 6 4,74

1.429 2 4 1 6 5,22

1.42/ 1 5 2 2 65,35

1.419 1 6 1 1 65.75

1.404 4 2 6 2 66,54 1 . 4 U 0 J 2 4 3 6 6.75 1 - 1 9 5 3 4 6 nU 6 7.17

1.363 2 6 2 1 6 7 « 6 9 1,374 1 4 1 3 6 8.19

1.367 1 5 3 2 68.58 1 • 0 0 J 2 0 5 3 6 8.84 I - 1 4 7 2 4 6 1 6 9.77 1 5 5 1 7 0.99

1.326 4 0 0 4 7 1.03

1.321 5 3 4 3 7 1.32

1.310 4 1 7 2 72.06

1.303 3 2 5 3 72.46 1 .295 5 5 4 2 72.99 1 . 2 8 8 2 6 1 2 73.49

1,283 1 1 8 1 73.80
Barium iodide, Bal^ - continued

d (A) / hkl zec)

^ o A = 1.54056 A

1 7 1 Q 74 .VB

1 . 2M7 b 5 1 3 76,2/

1 . 24S 1 2 ft 1 76.4b

1.240 1 7

•D 0 7 6,82

1.239 2 3 3 76,89

1.233 4 4 6 2 77,33

1.231 2 1 3 4 77,48

1 .226 1 4 7 1 7 7.82

1.219 1 6

I 2 7 8.39

1.207 J 7 £. 1 79.29

1 . 2U3 2 3 1 4 79.60

1.197 2 2 3 4 80 . u9

1.190 2

c. tI 80.69

1.188 2

t1 8 0.81

1.188 2 0 80.84

1 . 1 8B 1 5 3 3 8 1.12

1.16 1 3 3 2 4 8 1.41

1 . 1 b6 1 U 7 J 83.57

1.14 7 1 4

QO 0 8 4.40

1 . 1 46 2 1 1 8 4.43

1.142 1 7 1 2 84.61

1.13 7 1 5 4 3 85.31

1.13 3 1 4 1 4 85.63

1.12 3 7 2 2 8 6,60

1.116 3 £j 11 87,27

1.11b 1 4 2 87.42

1.113 1 6 2 3 87 . bB

1.103 1 3

o7 U 88.54

1.094 I 4 6 3 8 9.52

1.093 1 2

c 4 89.65

1.091 1 8 0 I 89 . /9

1 .070 1 5 8 9 2.10

1.062 1 1 1 0 0 93.00

1 . n5s 1 7 2 9 3.74

1.054 1 2 9 2 93.94

1 .053 1 4 fe 9 4 . u 8 1.044 1 a 3 1 95.14

1.04) 2 1

11 nu 1 95.42

1 . D 3 5 1 2

AO 9 6.20

1.034 2 1 o

£. 96.37

1.032 1 C nu 96.56

1 .028 1 8 0 2 97.05

1 .027 1 2 1 5 9 7.15

1.019 2 ^ 3 9 2 98.23

1 . C 1 b 2 7 2 3 98.72

1.012 1 7 5 2 99.12

1.005 1 6 5 3 100.12

1.004 1 3 8 3 100.24

.995 2 1 7 4 10 1.43

.992 2 5 8 2 10 1.85

d (A) hkl 2d(°)

A = 1.54056 A

.989 1 a 5 U 102.32

.989 2 5 4 4 102.33

.986 I

1 1 0 2 10 2,77

.985 1 6 1 4 102.82

.975 1 9 2 0 104.42

.972 1 b 9 1 104.79

.960 2 4 6 4 106.67

.959 2 6 6 3 106.84

69
Boron oxide, B2O3, phase I

Structure

Hexagonal, P3i (144), Z=3. The structure was de- termined by Gurr et al . [1970].

Lattice parameters

3=4.3360(5), c=8.340 (2)A; [published values:

a=4. 3358(5), c=8.3397(18)A, (ibid.)]

Density

(calculated) 2.554 g/cm^

Ttiermal parameters

Isotropic [ibid.]

Polymorphism

A high pressure polymorph, B2O3 phase II, is or- thorhombic. Its structure was determined by

Prewitt and Shannon [1968].

Scattering factors

6°, 0° [3.3.1A]

Scale factors

(integrated intensities) 0.1869 x 10"*.

Additional patterns

l.PDF 6-0634 [Berger, 1953]

Reference

Berger, S. V. (1953). Acta. Chem. Scand. 7, 611. Gurr, G.E., P.W. Montgomery, CD. Knutson, and

B.T. Gorres (1970). Acta Cryst. 826, 906. Prewitt, C.T. and R.D.Shannon (1968). Acta Cryst.

B24, 869.

Calculated Pattern (Peak heights)

a (A) I uri

A = 1.54056 A

3 t 7 5 4 1 1 0 0 23.68

3.424 56 101 + 26.00

2.791 1 00 1 0 2 32.04

2 . 7B3 6 7 0 0 3 32.14

2.234 3 7 10 3 + 40.34

2.168 2 1 1 0 4 1.62

2.098 4 1

1 1 - 1 + 4 3.08

1.923 b 112 + 47.22

1.8316 2 Q 2 1 49.74

1 . 8226 4 10 4 + 50.00

1.7120 9 0 2 2 + 53.48

1 . &b6 1 3 2 0 3 + 59.34

1.5245 4 10 5 + 60.70

1.4193 2 2 10 + 65.74

1.3993 5 1 2 -1 + 66.80

1.3952 8 2 0 4 + 67,02

1.3219 2 1 1 b + 7 1.28

1.3036 1 0 1 6 72 , 4H

1 . 2642 1 1 2 -3 75,08

1.2517 1 3 0 0 75,96

1.2470 1 0 2 5 + 76,30

1.1988 3 302 + 7 9,96

1.1732 4 1 2 4 + 82,08

1.14 12 2 3 0 3 84,90

1 . 1 356 1 0 I 7 85,42

1.1172 1 2 0 6 87.18

1 .0809 2 2 1 b + 90,90

1.0334 2 1 3 -1 + 96,36

1.0100 1 2 2 3 + 99,40

1.0060 1 0 2 7 99,94

. 9395 1 1 1 -8 + 110.14

. 9329 1 0 4 1 111,32

. 9302 1 3 0 6 + 111.80

. 8436 1 2 3 2 + 13 1,86

70
Boron oxide, B2O3, phase I - continued

Calculated Pattern (Integrated)

d (A) /

^ = 1.540S6 A

3. 7b& 1

1 0 0 23.67

3,124 16 1 0 1 26.00

3.421 1 0 1 1 26.00

V 7 Q n 1 0 2 32.05

2 . 7 B 0

7 0 0 3 3 2.17

2.234 1 1 0 3 4 0.33

2.231 8 0 1 3 40.33

2.168 1 1 U 11.62

2.098 2 1

1 1 \ 13.07

2.098 2 3 ] 1 _ 1 13.07

1.921 J 1 1 2 17.21

1 . 9236 3 1 1 -2 17.21

1.8317 2 0 2 1 19.74

1 . 8229 3 [ 0 4 19.99

1 .8229 1 Q 1 4 19.99

1.7120 1

0

Q 2 2 5 3.18

1 . 7096 1 1 1 3 53.56

1 . 7096 I

1 1 -3 53.56

1 C ^ C Q c 2 0 3 59.35

1 . 5 b 5 9

I1 0 2 3 59.35

1 7 a a

i . -> t 1 T 1 0 b 60.70

1 .5214 2 0 1 5 60.70

1.1193 1 2 1 0 65.71

I .4193 11 I 2 Q 65.71

1 1 0 a 9

1 . J T 7 ^

TJ 2 1 1 6 6.81

1 . 3992 3 1 2 - 1 66.81

1.3952 S 2 0 1 67.02

1. 3952 3 0 2 1 67.02

1 . 3220 1

1

1 7 1.28

1 . 3220 1

1 _ c, 7 1.28

1 . 3036 2 Q 1 7 2.14

1 .2611 1 1 2 -3 75.09

1.2517 2 3 0 0 75.96

1 .2170 1 2 nu

c 7/ 0A n . U 1.2170 1 0

1

t. b / 0 . J U

1 . 2378 1 Q 3 7 6.97

1.1989 2 3 0 2 79.96

1.1989 2 0 3 2 79.96

1 . 17 3 3 1 2 1

14 8 2.07

t 17 11 2 2 4 8 2.07

1.17 3 3 1

1i 2 _ 4 8 2.07

1.1733 2 2 1 -4 82.07

1.1113 2 3 0 3 84.89

1 . 1 356 2 0 1 7 85.42

1.1172 1 2 0 6 87.18

1.0809 1 2 1 b 90.89

1 .0809 1 1 2 b 90.89

1 .0809 1

1 2 ^5 90.89

1.0809 1 2 1 -5 90.89

1 .0335 1

1 3 - I 96.38

71

0 d (A) / hkl

\ = 1.54056 A

1.0335 1 3 1 96.38

1.0099 1 2 2 3 99.41

1.0099 1 2 2 - j 99.11

1.0060 0 2 99.91

. 9395 1I 1 _ 8 110.11

. 9395 1

1I

1 110.11

. 9329 0 4 111.32

. 9302 1 3 0 6 111.81

. 9302

J 0 3 6 1 1 1 .eil. 9267 0 0 9 112.15

. 6630 3 0 7 126,10

. 8437 2 3 2 1 3 1 . ab

. 8437 3 2 -2 131,85

.8142 1 0 1 0 112,21

. 7860 4 1 -3 157,05
Calcium iron silicate hydroxide, julgoldite, Ca2FejSi^O^||(OH,0)2(OH)2

Structure

Monoclinic, C2/m (12), Z=4. The structure was determined by Donnay [1971].

Lattice parameters

a = 19.433(3), b= 6.081(1), c = 8.922(2) A,

B = 97.60(5)° [ibid.]

Derrs ity

(calculated) 3.552 g/cm^

Thermal parameters

Isotropic [Donnay, 1971]

Scattering factors

0", Ca2+, SiO [3.3.1A]

Fe3+ [3. 3. IB]

Scale factors

(integrated intensities) 7.619 x 10"*

Reference

Donnay, G. (1971). private communication.

Calculated Pattern (Peak heights)

/ 2dC) ^ A = 1.54056 A 9.63 22 2 0 0 9,18

6,84 2 4 Q 0 1 10,00

6,99 9 -2 0 ! 12.66

6,12 1 6 2 0 1 14.46

4,94 1 1 - 1 1 1 17.94

4 , B 1 66 4 0 0 18.42

1

11 1 18.62

4,485 1 3 -4 0 1 19.78

4,423 20 0 0 2 20.06

4.235 7 -2 0 2 20.96

4.103 6 -3 1 1 21.64

4,012 0 J 2 2,14

3.831 90 2 0 2 23,20

3.584 3 - 1 1 2 24.82

3.496 1 6 -4 0 2 25.46

3.450 5 1 1 2 25.80

3,276 1 _ 3 1 2 27,20

3,171 3 -5 1 1 28,12

3, 155 2 -6 0 1 28,26

3,062 1 6 4 0 2 29,14

3,042 3 0 2 0 29,34

5

"1 11 7 29,84

2.949 100 5 1 1 30,28

2,930 25 -2 0 3 30,48

2,899 20 2 2 0 + 30,82

2,875 1 8 0 2 1 3 1,08

O T " o n 7 . 3 2,20

2,723 1 6 2 2 1 32,86

2,671 35 - 1 I 3 33,52

2,586 6 1 1 3 34.66

2,572 76 4 2 0 34.86

I n 2 11 3 5.64

2,505 2 1 0 2 2 35.82

2,491 26 -7 1 1 + 36,02

2,470 2 1 -2 2 2 36,34

2,448 7 6 0 2 36.68

£. 9 ~ £. ^ 3 2

t1 3 7,06

2,406 9 8 0 0 + 37.34

2.382 5 1 2 2 2 + 37.74

2 .355 1 2 3 1 3 38.18

2,339 3 7 1 1 38.46

2,331 5 -6 0 3 38.60

2,318 6 -5 1 3 38.82

2,294 1 -4 2 2 39.24

2.242 25 -8 0 2 40 , ! 8

2,219 6 -2 0 4 40,6^

2,211 1 7 0 0 4 40,78

2,208 1 3 6 2 0 40,84

2,189 5 -6 2 1 4 1,20

2,157 26 4 2 2 4 1,84

72
Calcium iron silicate hydroxide, julgoldite, Ca^FejSi^OjufOH.Oj^lOH)^ - continued

d (A) / hkl zdc)

A = 1.54056 2,119 1 5 -4 0 4 42,64

2,097 6 6 2 1 43.10

2,093 5 - 1 1 4 43.18

2,072 1 5 1 3 43.64

2.03'* H -7 1 3 44.50

2.029 2 2 2 3 44.62

1.971m 1 - 1 3 1 46.00

1 .9593 3 1 3 1 46.30

1 . 9H50 6 -6 0 4 46.66

1,9317 1 -5 1 4 4 7.00

1 . 9 1 6M 3 9 1 1 47.40

1.9073 1 7 6 2 2 + 47.64

1,8872 28 8 2 0 + 48.18

1,8733 5 4 2 3 48,56

1 . 8582 2 - 1 0 0 2 4 8,98

1 , 6M97 -6 2 3 49,22

1 .82M7 1 1 3 2 49.94

1 . 8078 1 8 2 1 50.44

1 . 792B 2 -2 2 4 50.90

1.7879 6 0 2 4 51.04

1 . 7673 1 -7 1 4 + 51.68

1 , 75H6 3 8 0 3 52.08

1 . 7'*78 4 -8 0 4 52.30

1,7379 25 -4 2 4 52.62

1.725 1 3 2 2 4 53.04

1,7197 6 - 1 0 0 3 53.22

1,7179 7 6 0 4 53.28

1,6955 5 -3 1 5 54.04

1,6932 7 - 1 1 1 1 54.12

1 ,6886 3 1 0 0 2 5 4.28

1 ,67M9 9 - 1 3 3 54.76

1 . 6274 7 1 0 2 0 + 56.50

1,6206 45 4 2 4 56.76

1 .6169 26 - 1 2 0 1 56.90

1,6050 1 6 1 2 0 0 57.36

1.5933 4 -9 1 4 + 57.82

1 . 5853 22 -1 0 2 2 58.14

1 .576** 4 -5 3 3 58.50

1 .5696 4 1 0 2 1 + 58.78

1 .5580 1 - 1 0 0 4 59.26

1 .5373 2 -2 2 5 60.14

1 ,5308 1 0 8 0 4 + 60.42

1 . 52'(9 5 -8 0 5 60.68

1 . 520*4 28 0 4 0 60,88

1 , 5 1 5H 2 9 -8 2 4 6 1,10

1 ,5079 5 -4 2 5 61,44

1 , '999 I - 1 3 4 6 1,80

1 . '4969 2 - 1 0 2 3 6 1,94

1 .4865 1 -2 0 6 62.42

I . M7'46 1 3 1 0 2 2 62,98

d (A) I hkl

\ - I 54056 ^ 1,4705 7 6 0 5 6 3.18

1,4495 3 4 4 0 64.20

1 ,4395 1 -4 4 1 64.70

1 ,4375 2 0 4 2 64.80

1 ,4285 7 2 0 6 + 65,26

1.4196 3 1 2 2 0 6 5,72

1.4128 6 2 4 2 + 6 6,08

1 .4000 1 - 1 2 2 2 66,76

1 . 394

1

2 -4 4 2 6 7,08

1,3894 6 - 1 2 0 4 67,34

1 , 3672 3 8 2 4 6 8,58

1 , 3644 4 - 1 3 1 3 * 68,74

1,3617 3 4 4 2 68,90

1 ,3527 2 5 3 4 69,42

1 .3510 3 0 4 3 69,52

1.3493 3 -2 4 3 69,62

1 ,3356 9 -2 2 6 70,44

1.3336 1 2 -6 4 2 * 70,56

1.3304 8 - 1 1 3 1 7 0.76

1 . 3265 3 0 2 6 * 7 1.00

1.3197 5 -4 2 6 7 1.42

1.3159 3 - 1 4 0 3 7 1.66

1.3048 1 - 1 1 1 5 72,36

1 .2916 2 6 4 2 73.22

1.2853 2 8 4 0 * 73.64

1.2808 3 -6 2 6 * 7 3.94

1.2770 3 6 0 6 74.20

1.2740 2 -2 0 7 * 7 4.40

1 .2702 2 -10 2 5 7 4.66

1 .26 70 7 1 4 0 2 74 . H8

1 ,2585 3 -8 4 2 7 5.48

1,255 1 4 9 1 5 7 5.72

I ,2528 6 Q 4 4 7 5.88

1 .2495 3 -7 3 5 76.12

1 ,246 1 2 - 1 4 2 2 76.36

1,2352 3 -4 4 4 77.16

1,2288 1 8 2 5 77.64

1.2243 2 1 2 0 4 + 77,98

1.2211 2

• 1 4 2 1 78.22

73
Calcium iron silicate hydroxide, julgoldite, Ca2Fe3Si30jg(OH,0),(OH), - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

7 , O J 1 8 2 0 0 9,17

Q O U 2 1 0 0 1 9,99

6,99 9 -2 0 1 I 2,65

6.12 15 2 0 1 14.45

M , 9 H 1 0 - 1 1 1 17.94

IX Q O 6 8 4 0 0 18,41

iX^ 7 i, t f o 4 4 1 1 1 I 8 , 6 1 4,486 1 3 -4 0 1 19,78

4 ,422 21 0 0 2 20,06

UT

"9 17 i ^ J / 7 -2 0 2 ? 0 , 9 5

<4~ 1 n 9 » i U t / - 3 1 1 ? 1 , o b

b 4 0 1 3,831 98 2 0 2 23,20

3,814 2 3 1 1 73,30

1 C a i. J « b 8 6 4 - 1 1 2 2 4,81

T HOC 1 8 -4 0 2 25,46

3 t H B 1 5 1 1 2 25,80

3,277 2 -3 1 2 27,19

3.171 3 -5 1 1 28.12

3 • I 5 H 1 -6 0 1 28.27

J^ n i 7 t u O /

1 o

4 0 2 2 9 , 1

•\ nun J\ 0 2 0 2 9.35

2,991 5 3 1 2 29,84

2 .9*t9 1 00 6 1 1 3 0,28

2 • 9 M 8 2 0 0 0 3 3 0.29

9 Q 9 O -2 0 3 3 0,49

9 Q O O c U 2 2 0 3 0,81

2,897 3 6 0 1 30,84

2,875 20 0 2 1 3 1,08

2,788 1 3 -2 2 1 3 2,07

2,778 8 2 -6 0 2 32,19

2,773 5 -5 1 2 3 2,25

2,723 !<!> 2 2 I 32,86

2,720 7 2 0 3 32,90

2.677 2 -4 0 3 33,45

2,671 4 1 - 1 1 3 33,52

2.587 4 1 1 3 34,65

2.57 1 99 4 2 0 34,87

2.517 1 1 -4 2 1 35,64

2.505 2 4 0 2 2 35,81

2,492 29 -7 I I 36,01

2,491 3 5 1 2 36,02

2,470 26 -2 2 2 36,34

2,4H8 7 6 0 2 36,67

2,423 4 4 2 1 37,07

2.408 7 8 0 0 37,32

2.405 7 -8 0 1 37,36

2.382 64 2 2 2 37,74

2,378 1 4 0 3 37,80

2,355 1 4 3 1 3 38. 19

o 1 hkl 2dC')

A = 7.54056 A 2,339 2 7 1 1 38,45

2,330 5 -6 0 3 38,60

2,317 8 -s 1 3 3 8,83

2.294 I -4 2 2 39,24

2,249 2 8 0 1 40,06

2,243 32 -8 0 2 40.17

2,220 6 -2 0 4 40.61

2,211 1 9 0 0 40.78

2,208 7 6 2 0 40,84

2,189 6 -6 2 1 4 1,20

2,157 33 4 2 2 4 1 . SM 2.118 20 -4 0 4 42,65

2,116 1 0 2 3 42.69

2.097 6 6 2 1 4 3,09

2 ,095 2 2 0 4 43,14

2,094 3 -1 1 4 43,17

2,073 2 5 1 3 43,63

2,041 1 6 0 3 4 4.35

2,039 1 1 1 4 44.39

2.035 4 -7 1 3 44.49

2,027 1 2 2 3 44.66

1.971m 1 - 1 3 1 46.00

1 .9596 4 1 3 1 46.29

1 .9450 8 -6 0 4 4 6.66

1.9319 1 -5 1 4 47.00

1.9170 2 9 1 1 47.38

1.9155 1 4 0 4 47,42

1 .9086 4 3 1 H M 7 , 60

1,9070 22 6 2 2 47,65

1 .9043 2 -3 3 1 47,72

1 , 8876 3 7 8 2 0 48.17

1 .8864 6 -8 2 1 48.20

1.8732 5 2 3 48.56

1.8729 1 3 3 1 48,57

1 .8582 2 -10 0 2 48,98

1.8496 t, -6 2 3 49,22

1,8247 1 1 3 2 49,94

1 , 808 1 1 8 2 J 50,43

1,7929 2 -2 2 4 50,89

1,788 1 7 0 2 4 5 1,03

1,7687 I 0 0 5 5 1,63

1,7672 -7 1 4 5 1,68

1 , 7546 8 nu 3 5 2,08

1 . 7477 n -8 0 4 52,30

1,7406 5 5 1 4 52,53

1 . 738 1 27 -4 2 4 52.61

1 . 7373 8 5 3 I 52.64

1.7363 1 -4 0 5 52,67

1 .7253 3 2 2 4 53.03

1 , 7200 5 - 1 0 0 3 53,21

74
Calcium iron silicate hydroxide, julgoldite, Ca^Fe^SijOjjjCOH.OyOHl^ - continued

d (A) / hkl

A = 1.54056 A

1.7178 8 0 14 53 ,28

1 . 700 I 1 2 0 5 53 ,88

1.6960 5 -3 1 5 54 ,02

1.693 1 7

1J11 5 4 , 1 3

1 .6862 1

1 0

nU £. 5 .36

1 . 67'48 1 3 1

•JJ^tf .76

1 . 67M5 1 8 2 2 5M .78

1 .6279 3 -7 3 1 56 ,'^8

1 .6277 1 3 2 56 , M9

1 A O 7 9 1 0 2 0 56 ,5 1

1 .6207 68 14 2 14 56 ,76

1 ,61 7M 2 - 1 2 0 1 56 ,88

1 .6052 24 1 2 0 0 57 ,35

1 .5935 2

14 0 s 57 ,8 1

1 5 9 3 1 3 -9 1 57 .83

1 .5877 1 3 3 3 58 .04

1 .5855 3H -10 2 2 58 . 1 3

1 .5772 2 -12 0 2 58 .47

1 .576 1 H _— cD J

J 58 • 5 1

I t -3 O 7 1 ^ 1 0 2 J 58 « 79

1 .S672 1 7 if 58 • 88

1 .5580 1 - 1 0 0 59 .26

1 .537'» 2 -2 2 5 60 . 1 M

1 ,5350 1 /

11 CL 60 24

1 » 3 J U O 1

'^ 8 0 4 2

1 ,5289 2 Q 2 60 5 1

1 ,5249 2 -8 0 5 60 68

I ,5229 2 I 0 0 3 60. 77

1 ,5202 H 1 nu if nu 60 8 9

1 1 C 7 1 • ^ 1 3 ^ J 6 " 6 2 if 6 1 < 1 1

I .5077 6

y 6 1 < 45

1 .5000 1 -I 3 61 . 80

1 .'+971 1 -10 2 3 61 . 93

1 .H867 1 Q 6 2 a 4 1

1I 9 m~ f

tx~ Aa I n 2 2 62 . 98

1 ,M692 1 Q 6 3 1 24

1 ,H508 1

1 1 6'4, 1 4

1 , M'*97 H M 0 6<4. 19

1 ,*««(87 1

1

5

1 ^ nu 6 4, 24

11 .. 4~ J1 0T AO 1 — ~ 14 11 6M , 69

I .'«376 1 nu 14 6M , 7 9

I ,'»309 1 -2 tl 2 65 , 1 4

1 , '<290 7 2 0 6 65. 24

1 ,M279 6 -12 2 1 65. 29

1 ,H273 1 3 3 »i 65. 32

1 .H195 H 1 2 2 0 65. 73

1 ,tl31 7 2 2 66. 07

1 ,H122 5 -6 0 6 66, 1 1

1 ,'<001 1 -12 2 2 66. 76

I ,39'<1 2 -4 H 2 67, 08

d (A) / hkl 28 C)

A = 1.54056 A 1.3892 10 Q 14 67 .35

1.3874 1 1

1

1 3 67 .45

1.3673 4 8 2 4 68 .58 1.3660 1 - 1 4 u 2

L R t 0 3 1.3652 2 - 7

JJ 4 0 0 1 7/ nu 1.3646 2 — 1 J

1 J 0 0

1 .3631 2 -8 2 5 68 ,82

1.3616 2 4 4 2 68 .90

1 .3528 2 5 3 4

L 0 IX 1 1.3512 J 0 4 3

i 0 6 "

I 3 1 1.3494 4 — C 4 3 Pi ' 1.3374 2 \ 2 0 3 70 i33

1 . 3356 13 -2 2 6 70 » MM

1 . 3337 1 5 — 6

liT 2

7 n

1 ,3330 11

1 it

1 " Q 1 7 0 1 6 0 1,3316 4 J 5

7f nu 6 9 1,330 1 3 -1 1 3 I 70 .77 1,3270 1 2 H 3 70 .96 1,3263 1 0 £. 6

7 1 nu 11

1 ,3195 9 — M 2 6

7 1 ~ J 1,3152 2 _ 1 i4 nu J 7 1 7 0 1,3048 2 - 1

1

1 5 72, 37

1 ,2915 3 6 4 2 73 23

1 .2855 3 8 4 0

7 T 0 J

1 .285 1

I — 8 4 1 / J i A0 C3

1 .2808 2 — 6 2 6 7 7

1 . 2800 1 -9 3 4 74 00 1.2798 1 3 3 5 74 01

1 . 2770 3 6 0 6 7 M 1 2 0

1 .2746 £. - 2 0 7

7 ii J 6

1 ,2733 1 - 6 4 3 7 " 1 u c

1 ,2703 2 - 1 0 2 5 66 1.267 1 9 I 4 0 2 7Hi 88

1 . 2670 2 - 1 5 1 1 7 ii . 0 0 1.2584 5 - 8 4 2

il A

1 .2550 3 9 1 5

7 9

1 .2535 4 1 4 2 0 75, 83

1 .2533 1 - 1 0 0 6 75 85

1 .2527 6 0 4

A0 Q7 1.2493 1 -7 3 5 76, 1 3

1 .2460 3 -14 2 2 76, 37 1.2448 1 -1 1 7 76 , 46

1 . 2 1 S 1 1 . £ «7 3 1 5 *4 4 4 77 , 1 7

1 .2287 2 8 2 5 77 , 65

1 .2250 1 -8 2 6 77, 93

1 .2242 2 1 2 0 4 77, 98

1 .2208 2 1 4 2 1 78. 24

75
Calcium malate hydrate, CaC^H^O^'ZH^O

Structure

Orthorhombic, P2i2i2i (19), Z=4. The structure

was determined by BrSnden and Sbderberg [1966].

Lattice parameters

a = 8.448(1), b = 13.414(3), . c = 6.728(1)A,

(published value: b = 13.413(3)A) [ibid.]

Density

(calculated) 1.814 g/cm^

Thermal parameters

Isotropic: Ca(l) 1.75 0(7) 3.14

0 2 2.75 0(8) 2.95

0(3) 3.52 C(9) 2.37

0(4) 3.80 C(10) 2.17

0 5 2.63 C(11) 2.37

0(6) 2.99 C(12) 2.61

Scattering factors

Ca2+, 0", CO [3.3.1A]

Scale factors

(integrated intensities) 4.668 x 10"*

Reference

Branden, C.-I. and B.-O. Soderberg (1966). Acta

Chem. Scand. 20, 730.

Calculated Pattern (Peak heights)

o a (A) JI hkl 2d(°)

^ A = 1.54056 A

7 , M 1 00 1 1 0 12,38

6,01 7 0 1 1 14,72

5.25 1 5 1 0 1 * 16,86

M . 8?7 29 1 1 1 18,10

M , 223 1 4 2 0 0 21,02

4 . M 1 I 8 1 2 I 21 ,44

.030 20 2 1 0 22,04

3.723 M 0 3 1 23,88

3,576 2 2 2 0 24.88

3 . "156 3 2 1 1 25.76

3 , M06 5 1 3 1 26.14

3,363 3 0 0 2 26,48

3,356 3 0 4 0 26,54

3,262 2 0 1 2 27,32

3,155 1 2 2 2 1 28,26

3,125 6 1 0 2 28,54

3,119 5 1 4 0 28,60

3,070 3 2 3 0 29,06

3,044 1 2 1 1 2 29,32

3,007 5 0 2 2 29,68

2,827 7 1 4 1 31 .62

2,793 8 2 3 1 32.02

2,756 4 3 1 0 3 2.46

2.626 5 2 4 0 34.12

2,596 4 3 2 G 34,52

2,683 1 2 1 2 34.70

2,557 10 1 5 0 35.06

2,550 9 3 1 1 35,16

2,491 3 0 6 1 36,02

2,4H7 2 2 4 1 * 36,70

2,423 1 3 2 1 37.08

2,390 2 1 5 1 37.60

2,383 1 3 3 0 37,72

2,376 2 0 4 2 37,84

2,267 2 2 3 2 39,72

2 , 2 M 6 2 3 3 1 40,12

2,236 4 0 6 0 40.30

2.167 1 1 0 3 4 1.64

2,156 7 3 4 0 4 1.86

2.146 4 2 5 1 42,06

2.141 3 1 1 3 42,18

2.132 3 3 1 2 42,36

2,127 5 0 2 3 42,46

2.112 3 4 0 0 42,78

2,097 1 0 5 2 43,10

2.086 2 4 1 0 43, 3M 2.070 1 2 4 2 43,70

2,062 3 1 2 3 43,86

2,056 7 3 2 2 + 44,02

2,036 1 1 5 2 44,46

76
Calcium malate hydrate, CaC^H^Oj-ZH^O - continued

/I /A \ a (A) r1 hkl 260 „ A = 1.54056 A 2.015 3 H 0 1 44,94

2 . OOM 2 0 3 3 45.20

1,993 1 •4 1 1 45.48

1 ,976 3 2 6 0 45.88

1,959 2 2 I 3 46.30

1,951 2 1 3 3 46,52

1 , 9M5 2 3 3 2 46.66

1.930 1 H 2 1 47,04

1.910 5 4 3 0 47,58

1 .900 3 2 2 3 47,84

I .895 2 2 6 1 47,96

1.868 2 1 7 0 48,70

1 , 864 0 4 3 48,82

1.821 1 1 4 3 50,06

1.816 1 3 4 2 50,20

1,811 1 2 3 3 50.34

1 , 7510 1 3 0 3 52,10

1 , 7397 1 3 1 3 52,56

1 , 728 1 1 2 2 52.94

1 , 7209 1 0 5 3 53.18

1 .6973 1 3 2 3 5 3.98

1,6857 2 1 5 3 54.38

1.6817 2 3 5 2 54,52

1.6610 1 M 3 2 55,26

1.6386 1 5 2 0 56,08

1 .6338 1

1 7 2 56,26

1 . 5M20 1 3 7 1 59,94

1.5181 1 2 8 1 60,98

1 . M986 I 4 2 3 61 .86

1 . «(969 1 4 6 1 61.94

1,3739 1 3 3 4 68.20

Calculated Pattern (Integrated)

d (A) I hkl ZO( )

0 A = 1.54056 A 7,15 I 00 1 I 0 12.37

6.01 8 0 1 1 14,72

5.26 1 1

1 0 1 16.83

5,253 8 1 2 0 16.86

4.899 3 3 1 1 1 18.09

4.224 1 6 200 ? 1 . 0 1 4.140 2 1 1 2 1 2 1.44

4.029 23 2 1 0 22.04

3.724 4 0 3 1 23.88

3.577 1 2 0 1 ?4 . 87

3.574 1 2 2 0 24.89

3.457 3 2 1 1 25.75

3.408 6 1 3 1 26. 1 3 3.364 0 0 2 ?6 . 4 7 3.354 1 0 4 0 26.56

3.263 3 0 12 2 7.31

3.156 1 6 2 2 I 28.25

3.125 7 1 0 2 28.54

3.117 1 1 u n J " U 28.62

3.071 14 £ J\ r\U 2 9,06

3.044 1 c.

i ^ 29,32

3.007 6 022 29,69

2.828 1 0 1 4 1 3 1.61

2,793 1 0 2 3 1 32,01

2 . 7S6 6 3 1 0 32,46

2,626 6 2 4 0 34,11

2.596 5 3 2 0 34,52

2.582 1 2 1 2 34,71

2.562 z 1 3 2 35.00

2.557 1 1 1 5 0 35.07

2.550 5 3 1 1 35.16

2.492 5 0 5 1 36.01

2.450 2 2 2 2 36.65

2,447 2 3 6.70

2,422 1 » 7 1 37.08

2.390 2 1 5 1 37.60

2.383 1 3 3 0 3 7.72

2.375 2 0 4 2 37.85

7 . 7 A fl . £ D O 2 3 2 3 9.71

2.265 11

"? c n ^ 3 U 39,77

2.246 2 JT J1 11 4 0,11

2.236 6 0 6 0 40.31

2.168 1 1 0 3 4 1.63

2.157 9 3 4 0 4 1.85

2.146 5 2 5 1 42.06

2.140 2 1 1 3 42.20

2.132 3 3 1 2 42.36

2,127 6 0 2 3 42.47

2,112 4 4 0 0 42.78

2,097 1 0 5 2 43.09

77
Calcium malate hydrate, CaC^H^O^'ZH^O - continued

d (A) / hkl 26(1 o A = 1.54056 A 2.086 3 4 1 0 43.33

2.070 1 2 4 2 M3.69

2.063 4 1 2 3 43,86

2.068 1

1 6 1 43,97

2 . 0B5 9 3 2 2 44,02

2.036 2 1 5 2 44,47

2.015 5 4 0 1 44.95

2.005 2 0 3 3 45.19

1,993 1 4 1 1 45.48

1 o n I. c

2 6 0 4 5.89

1 ,960 3 2 1 3 46.29

1 ,950 3 1 3 3 46.52

I . 9HH 2 3 3 2 46.67

I .930 1 4 L 1 47.05

1 o 1 n

1 . " I U f 4 3 0 4 7.58

1 .900 3 2 i 3 47.84

1 .896 2 2 6 1 47 . 9H

1 ,869 3 1 7 0 48.68

1,866 2 3 5 1 48.76

1,864 0 4 3 4 8.81

1,862 1 0 6 2 48.87

1,820 2 1 4 3 50.07

1,816 1 3 4 2 50.21

1,811 2 3 3 50.34

1 ,7543 3 0 3 5 2.09

1 ,7395 3 1 3 52.57

1 ,7283 1 4 2 2 52.93

1 ,7207 1 0 5 3 53,19

1,6972 I 3 2 3 53.98

1 ,6860 1 5 3 5 4.37

1 , 682 1 1 3 5 2 54.51

1,6607 1 4 3 2 55.27

1 . 6H96 1 1 0 4 55.67

I . 638M 5 2 0 56,09

1 i T "J T

I . 6 3 J 7 1 7 2 5 6,26

1.5782 1 4 4 2 58,43

1 , 5'*2 1 3 7 1 59,93

1 ,5275 I 4 1 3 60.57

1.5183 2 8 1 60.97

1 .'(986 4 2 3 6 1.86

I ,4968 1 4 6 1 61.94

1 .4683 I 3 5 3 63.29

1 . 3801 3 6 3 67.85

1.374 1 3 3 4 68,19

1 . 3340 4 5 3 70,54

1 .3170 6 3 1 7 1.59

I .2940 3 7 3 73,07

1 .2454 5 7 1 76,41

1 . 1 992 4 7 3 79,93

78
Cesium lithium cobalt cyanide, Cs2LiCo(CN)|

Structure

Cubic, Fm3m(225) ,Z=4, isostructural with elpasolite (K2NaAlF5). The structure was determined

by Wolberg [1969].

Lattice parameters

a=10.54(l)A [ibid.]

Density

(calculated) 2.767 g/cm^

Thermal parameters

Isotropic [ibid.]

Scattering factors

Cs° [3. 3. IB], corrected for dispersion[Wolberg,

1969]

LiO, CqO, CO, NO [3.3. lA]

Scale factors

(integrated intensities) 90.96 x 10'^

Reference

Wolberg, A. (1969). Acta Cryst. B25, 161,

Calculated Pattern (Peak heights)

d(A) / hkl

X - I ^dOKf> A

6,09 1 4 1 1 1 14.54

5.27 1 9 2 0 Q 16,82

J • 7 2 6 1 0 0

2 2 0 2 3,86

3.177 5

3 1 J 28.06

3.042 36 2 2 2 29,34

2.635 35 4 0 0 34,00

2.M17 2 J 3 \ 37,16

^ . J 3 6 1 J

2 0 3 8 , J 6 2. l&l 25 2 2 4 1,96

2.02a 1

I 1 44,64

1.663 1 4 4 4 0 48,84

1.781 1 5 3 1 51,24

1.757 6 4 2 52 , 02

1,667 1 4 2 0 55.06

1 .589 5 2 2 58.00

1,521 3 4 4 4 60,84

1 . <i62 1 4 0 63,60

I . M 0 9

OT4 2 6 6.30

1.317 1 g 0 0 7 1.56

1 .278 2

Q 2 0 74.12

1 ,2<«2 3 6 6 0 76.64

1 .209 1 6 6 2 79.16

1.178 2 8 4 0 81 .64

1 . 150 2

8 4 2 84.10

1,124 2 6 6 4 86.56

1 .076 1 8 4 4 91,46

1 .034 2

8 6 2 96,36

,962 1

1 0 4 2 106.36

,904 1 10 6 0 + 1 16,92

. 855 1 10 6 4 128.58

79
Cesium lithium cobalt cyanide, Cs2LiCo(CN)g - continued

Calculated Pattern (Integrated)

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

A - / , J 4 t/O O

6,09 1 2 1 1 1 5.27 1 7 2 0 0 3.726 1 00 2 2 0 23«&6

3.178 (j 3 1 1 ^ Q . n c iC O • W 9

3 . 0 H 3 4 1 2 2 2 2,635 4 Q 4 0 1 9 Q J J t ' T 2 . H 1 8 2 3 3 1 37.15

2.357 1 6 4 2 0 38,15

2.151 J u

a 2 2 4 1.96

2.028 1 I 4 4.64

1.863 1 8 4 4 0 48.84

1.782 I 5 3 I 51 .23

1 .757 8 4 H 2 52.02

1.667 1 9 6 2 0 55.06

I .589 7 6 2 2 57.99

1.521 4 4 4 4 60.84

1 ,H62 1 6 4 0 63.61

J .408 15 6 4 2 66.31

1.372 1 7 3 1 6 8.30

1.317 2 B 0 D 7 1.56

1.278 2 g 2 0 7 4.12

1.278 I 6 4 4 74.12

1 .2'<2 3 6 6 0 76.65

I . 2M2 3 a 2 2 76 . 6&

1.209 I 6 2 7 9 • 1

1,17 8 g 4 Q

1 , 150 3 8 4 2 84,10

1.124 3 6 6 4 86,56

1.076 2 Q 4 If Of 4 a

i * U J

" 3 8 o 0 "7

4 t U J

" 2 1 0 U 9 6 t -3 7

1 .0 M 1 10 2 2 98 ,bM

.979 1 8 6 4 l03.b3

.962 i

1 nu If 2 .917 1i Q g 2 ,904 2 1 0 6 0 1 16,92

, 904 1 8 6 6 116,92

,89 1 1 1 0 6 2 119,70

.878 1 8 8 4 122,56

.855 1 1 2 2 2 128.58

.855 3 1 0 6 4 1 28,58

,833 2 1 2 4 0 135.16

,823 1 1 2 4 2 1 38.7B

,8 13 2 1 0 8 2 1M2,61

.794 2 1 2 4 4 15 1,64

, 786 1 1 0 8 4 157,33

80
Chromium fluoride, CrF^

Structure

Monoclinic, P2i/n (14), Z=2, distorted rutile

type. The structure was determined by Jack and

Mai tl and [1957].

Lattice parameters

a=4. 732(2), b=4. 718(2), c=3.505(2)A,B=96.52(5)°

[ibid.]

Density

(calculated) 3.844 g/cm^

Thermal parameters

Isotropic: overall B = 1.5

Scattering factors

F", Cr2+ [3.3.1A]

Scale factor

(integrated intensities) 0.2277 x lO"* Additional patterns

1. PDF card 11-84 [Insley et al.,1956]

Reference

Insley, H., T.N. McVay, R.E. Thoma and G.D. White

(1956). ORNL 2192, 27. Jack, K.H. and R. Maitland (1957). Proc.Chem.Soc.

1957, 232.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

3.331 100 1 1 0 26.71

2.^65 30 -1 0 1 30. 12 2.801 Jd 1X

1X J

11 • QO^7(1 2.657 7 1 0 1 33.70

2.510 20 -1 1 1 35.71

2.359 2 0 2 0 38.12

2.350 2 2 0 0 38.26

2.316 1

1

11

11 38 . 36

2.108 1 1 2 0 12.86

2.101+ 5 2 1 0 12.96

] .888 17 -2 1 1 18.16

1 .8!+5 11 -1 2 1 19.31

1 . 761 15 11 c. 1 51.78

1 .71+1 11 0 0 2 52.52

1 .725 10 2 1 1 53.01

1 .665 11 2 2 0 55.12

1 .633 1 0 1 2 56.28

1 . 596 5 ~ 1 1 57.70

l.'+9t+ 9 1 1 2 + 62.06

1 .191 7 1 3 0 62.22

1 .187 5 3 1 0 62.38

1 .133 7 0 3 1 65.02

1.121 1 « -I 11

11 65 . 18

1 .101 1 0 2 2 66.72

1 .372 3 3 0 1 68.32

1.262 1 -3 2 1 75.22

1.255 1 -2 2 2 75.71

1.196 1 0

11 d 80.16

1. 180 1 0 1 0 81.51

1 .175 1 1 0 0 81.90

1 .158 2 2 2 2 + 83.10

1.153 1 -1 3 2 83.80

1 .127 1 0 1 3 86.22

1.121 1 -1 1 1 86.80

1.110 2 3 3 0 87.88

1 .096 1 -1 1 1 89.32
Chromium fluoride, CrF^ - continued

Calculated Pattern (Integrated)

d (A) / hkl o A = 1.54056 A

3. 330 100 1 1 0 26. 75

2.9614 30 -1 0 1 30.13

2.fl02 32 0 1 1 31 .91

2 . 658 7 0 1 33.70

2.510 22 -1 1 1 35 . 75

2. 359 2 0 2 0 38. 12 2.351 2 2 0 0 38.26

2.316 11 1 1 1 38.86

2.108 3 1 2 0 42.86

2.104 3 2 1 0 42.95

1 . 888 20 -2 1 1 48.15

1 .846 13 -1 2 1 49.33

1.764 19 1 2 1 51.77

1 . 741 13 0 2 52.51

1 . 725 13 2 1 1 53. 05

1 . 665 18 2 2 0 55. 11

J .633 1 0 1 2 56.27

1.597 6 -1 1 2 57.69

1 . 494 7 1 2 62. 05

1.494 5 -3 0 62. 07

1.491 4 0 62.19

l.'+87 4 3 1 0 62.39

1 .433 10 0 3 1 65.02

1 . 424 1 -3 \ \ 65. 48

1.401 1 n 2

oc 66.71

1 . 372 5 3 Q \ 68. 31 1.329 1 2 0 2 70.85

1 .279 1 2 1 2 74.06

1 . 262 1 -3 2 75. 22

1.255 5 c 2 2 75. 73

1 . 199 1 2 3 1 79.94

1.196 2 -3 1 2 80. 16

1.179 1 0 4 0 81 .54

1. 175 1 4 0 0 81.89

1.158 1 -1 0 3 83.40

1.158 2 2 2 2 83.41

1.153 2 -1 3 2 83.80

1.127 1 0 1 3 86.22

1.121 1 -4 1 1 86.81

1.110 3 3 3 0 87.88

1.096 1 -1 4 1 89.32

82
Cobalt ammine iodide, Co(NH,).l

structure

Cubic, Fm3m{225), Z=4; it is isostructural with

(NHi,)3FeF6. The structure was determined by

Kime and Ibers [1969].

Lattice parameters

a=10.82(2)A [ibid.]

Density

(calculated) 2.841 g/cm^

Thermal parameters

Isotropic: iodine(l) 2.77, iodine (2) 2.69, co- balt 1.71 [ibid.]; nitrogen 3.02.

Scattering factors

CoO, 1° [3. 3. IB], corrected for dispers ion [Cro- mer, 1965]

NO [3.3.1A]

Scale factors

{integrated intensities) 205.5 x 10**

Additional patterns

1. PDF card 2-307 [ Natta (1928); Wyckoff and McCutcheon (1927)]

Calculated Pattern (Peak heights)

d (A) hkl

A = 1.54056 A

i>,2H

3.62

3,26

3.12

2,21

2.082

1,913

1.711

1 ,B62

1 .HHh

1 .352

1.275

1.210

1 . tB3

i . 10<4

1.061

,988

,928

,876

1

1 00

33 27

1 10

1 22

9

132

J

1

2

I

1

J

12

32

H

3

H6

•i6

e

e

86

8

8 10

1 0 10

10

12

2

30

0

H2

0

2 * 0

H

H

2 + 20 4

M

93, 10 102.50

1 1 2 . 2H 122, 7M

Reference

Cromer, D.T. (1965). Acta Cryst. 18, 17. Kime, N.E. and J. A. Ibers(1969). Acta Cryst. B25,

168. Natta, G. (1928). Gazz. Chim. Ital. 58, 625. Wyckoff, R.W.G. and T.P. McCutcheon (1927). Am. J. Sci. 13, 223.

83
Cobalt ammine iodide, Co(NH.).j. - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

6.25 1 1 1 1 14,17

3.63 100 2 2 Q 23,23

3,26 4 3 1 1 27,31

J . I ^ 3 2 2 2 28.55

32 4 2 2 40.82

2.082 1 3 3 3 43.42

1.913 1 2 4 4 0 47,50

1 .829 1 5 3 1 49.82

1.803 1 4 4 2 50.57

1.711 1 6 6 2 0 53.52

1,562 3 4 4 4 59.11

1 ,HHb 1 4 6 4 2 64.38

1 .353 1 8 0 0 69.43

1.275 2 6 6 0 74,32

1,275 3 8 2 2 74,32

1.210 3 8 4 Q 79,10

1.153 3 6 6 4 83,80

1.104 2 8 4 4 88,46

1.061 3 e 6 2 93,10

1,061 2 10 2 0 93,10

.TOO 2 1 0 4 2 1 02 » 49 ,928 1 10 6 0 1 12,24

,928 1 8 6 6 1 12.24

. 902 1 B 8 4 1 17.36

,878 1 12 2 2 122,73

,878 2 10 6 4 122,73

,855 1 1 2 4 0 128,45

, 835 2 10 6 2 134,66

• 8 1 6 1 1 2 4 4 141 .62

,798 3 1 2 6 2 149,89

84
Cobalt fluoride, CoF^

Structure

Tetragonal ,P42mnm (136),Z=2, isostructural with

rutile [Ferrari, 1926]. The structure was de- termined by Stout and Reed and refined by Baur

[1958].

Lattice parameters

a=4. 6953(2), c=3.1797(3)A, (published as 4.6951

and 3.1796) [Stout and Reed, 1954]

Density

(calculated) 4.592 g/cm^

Thermal parameters

Isotropic [Baur, 1958] Co 0.5

F 0.8

Atomic positions

Baur [1958]

Scattering factors

F" [Cromer and Waber, 1965]

Co^"*" [Cromer and Waber, 1965] , corrected for dispersion using Af'=-2.51 and Af''=3.95 [Cromer,

1965]

Scale factors

(integrated intensities) 0.2727 x 10*+

Additional patterns

1. PDF card 3-409 [ Dow Chemical Co., Midland,

Mich.]

2. Ferrari [1926]

Reference

Baur, W.H. (1958). Acta Cryst. 11, 488. Cromer, D.T. (1965). Acta Cryst. 18, 17. Cromer, D.T. and J.T. Waber (1965). Acta Cryst.

18, 104. Ferrari, A. (1926). Atti reale accad. nazl . Lincei 3, 224. Stout, J.W. and S.A. Reed (1954). J.Am.Chem. Soc.

76, 5279.

Calculated Pattern (Peak heights)

0 d (A) I hkl 2dC) ^ A = 1.54056 A

3 . 3 1 a9 1 00 1 1 0 26 . h 4 2.6331 4 / 1 0 1 3 4 . ,j 2 2. 31H 1 6 2 0 0 38.30

2.2 9^2 2 1 \ 1 39.20

2.0998 7 2 1 0 4 3.04

1 . 7b2 1 5.3 2 1 1 52.16

1 . 6 S 9 8 2 2 Q B b • 3 0

1 . 5B9P 8 [J Q 2 57 . V6

1 . sene 6 3

1i 0 62 . bO

1 . H 3 '1 0 9 1 I 2 64 . Vh

1 .4041 1 6 3 0 \ 66 , b4

1 1 4 R 1 1 • J " D J 1 1 J 0 7 « 0 6

1 . 3 U& 2 2 Q 2 7 1.62

1 . 2676 1 2 7 4.84

1 . 20& 1 3 3 2 1 79.46

1.1739 2 Q Q 82.02

1 1 4 D 7 S

y

t. 2 2 8 4.26

1.1369 1 4 J 0 85.12

1.1067 2 3 3 Q 88.22

1 . C 8 5 2 3 3 \ 2 90.44

1 . r 7 2 1 4 \ 9 1 . bfe

1 r H 0 R -> 4 £.

1 .r339 . 1 1 nU

-> J 96.32

.9462 3 c

11 1 0 9 . L) 0

. 9440 2 4 0 2 109.36

. 9 2 n 9 2 5 1 0 113.54

. 90fi3 2 3 3 2 1 16.00

. 9006 3 4 3 1 117.58

.8776 2 3 0 3 12 2.74

. P 7 6 1 2 4 2 2 123.10

. 8408 4 B 2 1 132.72

. 8220 1 3 2 3 139.12

.7968 3 1 2 1 BO . 34 .7949 2 0 0 4 I B 1 . 42

. 7825 1 6 0 0 159.68

85
Cobalt fluoride, CoF^ - continued

Calculated Pattern (Integrated)

o Wa /A 1 (A) rI 26(1

A = 1.54056 A

3 . 3 2 C 1 1 0 0 1 1 0 2 6,83

2 . t32t> 50 1 0 1 34,02

2 . 3-176 7 2 0 0 3B , 3 1 2.2964 23 1 1 1 39,20

2.0998 8 2 1 0 43.04

1 . 7&22 6S 2 1 1 52.16

1 ,6600 1 b 2 2 0 5 5.29

1 .5898 1 1 0 0 2 57.96

1 . M848 8 3 1 0 6 2.50

1 . "1 7 1 6 1 2 2 1 63.13

1 . M339 1 2 1 1 2 64.96

1 . M 0 M 2 2 3

4 0 1 6 6.54

1 . 3'<B3 1 3 1 1 69,86

1 . 3 1 6H 2 2 0 2 7 1.63

1.2675 2 2 1 2 74 .8b

1.205 1 4 3 2 1 79.46

1.17 3 8 3 4 0 0 p 2 , 0 2

1 . 1 4B2 8 2 2 2 84,27

1 . 1 3fi8 1 4 1 0 85,13

1.1067 4 3 3 0 88,22

1 .085 1 5 3 1 2 9 0,44

1.0721 / 4Til1 1 9 1,86

1 .0H99 3 4 2 0 94.39

1.0339 2 1 0 3 96,32

.9462 7 2 1 3 1 oe , 99

.9443 3 4 0 2 109.31

. 9258 1I 4Tit1 2

. 92ne 4 5 1 0 1 1 3,55

, 9083 5 3 3 2 1 16,00

. 9006 6 4 3 1 117,58

. 87 76 5 3 0 3 122.74

. 676 1 5 4 2 2 123.09

.8^09 1 1 5 2 1 13 2.72

. 8300 2 4 4 0 136.26

. 8220 3 3 2 3 139.12

, 8052 1 5 3 0 146.11

. 803 1 1 4 4 1 147.12

. 7968 1 2 5 1 2 150,34

.7 949 2 0 0 4 15 1,39

.7825 5 6 0 0 159,68

86
Copper ammine selenate, Cu(NH3)^SeO^

Structure

Monoclinic, P2i/n(14), Z=4. The structure was determined by Mo rosin [1969].

Lattice parameters

a=10.3132{4)A[published value: 10.3128(4)]

b=10. 2594(3) [published value: 10.2590(3)]

c= 7.4049(3) [published value: 7.4046(3)]

B= 104.431(3)° [ibid.]

Density

(calculated) 2.404 g/cm^

Thermal parameters

Isotropic: copper 1.82; selenium 1.53; nitrogen(l) 1.71; nitrogen(2) 2.38;nitrogen(3) 1.95; nitrogen(4) 2.27;oxygen(l ) 2.43;oxygen(2) 2.96; oxygen(3) 3.00; oxygen(4) 3.33.

Scattering factors

Cu2+, NO, HO, SeO, 0° [3.3.1A]

The copper and selenium factors were corrected

for dispersion [3.3.2B]

Scale factors

(integrated intensities) 2.767 x 10"*

Reference

Morosin, B. (1969). Acta Cryst. 825, 19.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056

5.87e 1 . 0 1 1 1S,U6

5,590 5 -

1

1 1

1 Q H U I 3 • O 1 5,236 2 1 U 1 16,92

5,127 0 2 0 17,28

H ,996 86 2 0 0 17,74

«t,667 2 1 1 1 1 9,00

H , 8 9 8 2 1 0 1 T , / 6 '.172 30 0 2

11 2 1,26

3,6657 3

11 2 11 24,26

3.5786 1 00 0 0 2 24,66

3,M582 26 c 1 25,74

3,3856 1 3

nU 1 3,331 1 25 nu t. 26,74

3,2361 1 1 J nU 27.54

3, 1885 3 -3 1 1 27.96

3, 16a5 1 ~ 2 1 2 26,14

J , Q " 1 6 1 " 1 J 1 2 9,34

2,9956 3 1 •»• 29,80

2,9379 13 0 2 2 30. MO 2,S6M3 1 3 I 31 .20

2,8220 2 2 3 0 31 ,68

2 , 79«(5 I * "2 2 2 3 2,00

2,7676 2 3 0 1 32,32

2,7137 2 - 3 1 2 32,98

2.6728 2 3 1 I 33,50

2.6 196 2 0 2 3H,20

2.5377 5 2 1 2 2. sots H - 1 3 2 35.62

2.M981 3 4 u 0 35.92

2,47M1 1 0 3 2 36.26

2,<4352 2 3 1 36.88

2 , 1 2 6 3 2 1 0 ^7 n 9

•i ' tU^

2,<4150 2 0

lif 1 37.20

2,H001 1 - 1 1 3 37,44

2.3653 « 3 3 0 37,66

2.3329 9 2 2 2 38,56

2 . 2 9 H 0 "t 1 J " t * • 2«28l7 H 2

uT 0 39,46

2.2H89 1 H -2 1 40,06

2.2'4M6 I 7 2 0 40,14

2. 1752 7 -2 2 3 + 41,48

2, 1691 5 0 2 3 M 1 ,60

2, I5M3 1 1 I 3 HI ,90

2, 1291 6 -4 2 2 42,42

2.1064 5 2 H 1 42,90

2,0860 I 0 2 t3.34

2,0796 « 2 3 2 43,48

2,01 7 t 2 3 0 44,90

I ,9657 1 -2 3 3 H6, 14

1 ,9593 2 0 3 3 46,30

A

87
Copper ammine selenate, Cu(NH3)^SeO^ - continued

d (A) / 260 , A = 1.54056 ^

1 .8575 3 ~ 4 2

1J 49,00

1 . 8^69 1 4 3 1 49.30

1 . 8MH8 2 4 0 2 49,36

1.8399 4 -2 0 4 49,50

1 .8329 2 2 4 2 49,70

1.8138 1 0 -4 4 1 + 50,26

1 .8105 7 -2 I 4 50.36

i . 7932 3 0 0 4 50.88

1 . 7892 3 4 4 0 51 ,00

1 . 7660 2 0 1 4 51,72

1 . 753H 5 - 2 4 3 52,12

1 . 7H90 S 0 4 3 52,26

1.7360 2 4 2 2 52.68

1.7318 3 -2 2 4 + 52.82

1 . 7090 2 2 3 3 53,58

1 . 6926 1 0 2 4 54,14

1 .6778 1 -6 0 2 54,66

1 .667 1 4 4 4 1 55,04

1 .6632 5 0 6 1 + 55, 18

1 . 613H 2 6 1 0 55.90

1.6295 1 - 6 2 1 56,42

1 . 6237 2 4 3 2 56.64

r. 60 6 0 3 -2 6 1 57.32

1 . 59M9 2 -6 2 2 57 . 76

1 .5878 1 0 3 4 58,04

1 . 58m8 3 -4 2 4 58,16

1 .5735 5 -4 4 3 58,62

1 . 5638 2 2 4 3 59,02

1 .5599 2 -2 5 3 59,18

1.557 1 2 0 5 3 59,30

1 . 55 1

H

2 2 6 1 + 59,54

1 .4986 2 5 1 6 1.86

1 . M278 2 -6 4 1 65,30

1 . H223 3 -4 6 1 65,58

1 .M075 2 " O Q 14 66,36

1 , 40H

1

2 -6 4 2 66.54

1.3930 2 -2 6 3 67,14

1.3908 2 0 6 3 67.26

1.3715 2 6 1 2 68.34

1 . 3572 1 -6 2 4 69,16

1.3333 1 -6 4 3 70,58

Calculated Pattern (Integrated)

a {A) ri flFcL 2 do

A = 1.54056 A

5,878 1 0 1 1 15,06

5.589 6 -1 1 1 15.84

5.239 1 1 0 1 16,91

5.130 8 7 0 2 0 17.27

4 , 9 9 H 1 00 2 0 0 17.75

4,666 2 1 1 1 19,00

4.490 9 2 1 0 19,76

4.172 35 0 2 I 21 .28

3.665m 3 1 2 1 24.26

3.5856 7 4 0 0 2 24.81

3.5783 7 4 2 2 0 24.86

3.4630 1 _ 1 1 2 25.70

3.4580 34 -2 2 1 25.74

3.3849 1 7 0 1 2 26.31

3.3325 33 -2 0 2 26.73

3,2354 1 1 3 0 27,55

3.1897 5 -3 1 1 27.95

3. 1695 1 -2 1 2 28.13

3.0427 1 - 1 3 1 29.33

2,9985 2 1 1 2 29.77

2.9953 2 2 2 1 2 9.80

2.9895 1 - 1 2 2 29.86

2.9388 18 0 2 2 30.39

2.8638 5 1 3 1 3 1.21

2,8216 2 2 3 0 3 1.68

2.7946 1 8 -2 2 2 32.00

2.7677 2 3 0 1 32.32

2.7 142 2 -3 1 2 32.97

2.6722 3 3 1 1 33.51

2,6197 5 2 0 2 34.20

2.5382 6 2 1 2 35.33

2.508 1 1 2 3 1 35.77

2.5048 5 - 1 3 2 35.82

2 . M970 2 4 0 0 35. 9H

2.4747 2 0 3 2 36.27

2. 4368 2 3 2 1 36,87

2.426 1 2 4 1 0 37.02

2,4150 3 0 4 1 37.20

2,3997 2 -1 1 3 37.45

2 ,3855 6 3 3 0 37.68

2,3408 I -4 0 2 38.42

2 . < 3 T 1 , J J J *

1 1 I I 2 2 2 38.56

2,294 1 5 -4 2 1 39.24

2,2815 5 2 4 0 39.46

2,2494 1 7 -2 4 1 40.05

2.2451 1 6 4 2 0 40.13

2. 1752 10 -2 2 3 4 1,48

2.171M 1 -3 I 3 4 1.56

2,1667 3 0 2 3 41 .65

2 , 1546 1 1 1 3 41 ,89
Copper ammine selenate, Cu(NHj)^SeO^ - continued

d (A) / hkl 20(1

A = 1.54056 A

2.1296 9 -4 2 2 42. tl 2.1060 8 2 4 I 42 . 91 2.0861 1 0 4 2 43 I 34

2.0796 6 2 3 2 4 3 a 48

2.0326 1 - 2 4 2 4 4 I 54

2.0175 1 4 2 1 44 , 89

2.0166 3 4 3 0 44 . 91

1 . 96BS 2 .2 3 3 4 6 . 1 5

1 .9592 2 0 3 3 4 6 I 30

1 .8573 5 -4 2 3 49 . 00

1 . 8'<69 I 4 3 I 49 , 30

1 . 8H<4e I 4 0 2 49 . 36

1 . e'< 1

6

1 2 2 3 49 . 45

I .8'i03 1 3 3 2 49. 49

1 .e39'4 -2 0 4 49 . 51

1 .8327 2 2 4 2 49. 71

1 .8157 5 4 1 2 50 . 21 1.8136 IH -4 4 1 50 . 26

1 .8106 3 -2 1 4 50 • 36

1 .7932 2 2 5 1 50 . 88

I . 7928 2 0 0 4 50. 89

1 .7891 3 4 4 0 51 . 00

1 .7660 3 0 1 4 5 1 . 7 2

1 .753 1 7 -.2 4 3 5 2 1 1 3

1 .7H87 3 0 4 3 52 ( 2 7

1 ,7359 3 4 2 2 52 ,68

U7315 3 .2 2 4 52 .83

1 .7290 2 "4 4 2 52 . 9 1 1.709 1 2 2 3 3 53 1 58

1 • 7078 1 5 2 1 53 .62

1 . 692H 1 0 2 4 54 . 15 1.6780 2 • 6 0 2 54 • 65

1 . 667M 4 4 1 55 1 03

1.6663 2 -4 0 4 55 > 0 7

1 .66<«6 2 6 0 0 ss , 1 3

1 .6633 5 0 6 1 55 > 1 8

1 .6M32 2 6 1 0 55 .9 1 1.6296 1 - 6 2 \ 5 6 1 2

1 .6236 3 4 3 2 5 6 > 64

1 .6061 - 2 6 1 5 7 • 3 2

1 .5948 3 -6 2 2 57 .76

1 .5879 1 a 3 4 58 .04

1 .5e'4e 4 -4 2 4 58 . 1 6

1 .583H 2 6 2 0 58 .22

1 .5735 B -4 4 3 58 • 62

1 .5639 3 2 4 3 69 .02

1 .5601 1 -2 5 3 59 • 1 7

I .5570 2 0 5 3 59 .30

1 .55i'» 3 2 6 1 59 .54

1 .5497 1 2 1 4 59 .61

d (A) I hkl 26(1

A = 1.54056 A

1 . 4987 2 4 5 I 6 1.85

1.4277 2 -6 4 1 65.30

1 • 425

1

I 2 3 4 65. '<4

1 . 4227 3 -4 6 1 65.56

1 . 4222 3 2 5 3 65.58

1.4080 2 4 3 3 66.33

1.4072 2 -6 0 4 66.37

1 .4042 1 -6 4 2 66.54

I « J T J u 2 -2 6 3 67.14

1.3907 3 0 6 3 67.27

1.3715 4 6 1 2 68 . 34 1.357 1 2 -6 2 4 69.17

I . 34B8 1 4 6 1 69.65

1 . 3332 1 -6 4 3 70.59

89
Copper ammine sulfate hydrate, Cu(NH3)^SO^-H20

Structure

Orthorhombic, Pnam(62), Z=4. The structure was determined by Mazzi [1955], and refined by Mor- osin [1969].

Lattice parameters

a=10. 651(1), b=ll. 986(2), c=7.0690(3)A [ibid.]

Density

(calculated) l .809 g/cm^

Thermal parameters

Isotropic: copper 2.32; sulfur 1.84; nitrogen(l) 2.99; nitrogen(2) 3.07; oxygen(l) 5.34; oxygen(2) 3.93; oxygen(3) 4.08; oxygen(4) 4.12.

Scattering factors

Cu2+, NO, HO. so, QO [3.3.1A]. The copper fac- tor was corrected for dispersion using Af'=-2.1

and Af ' '=0.7.

Scale factors

(integrated intensities) 8.801 x 10"*

Additional patterns

1. PDF card 20-349 [Givens, Noranda Research

Centre, Point Clare, Quebec, Canada]

Reference

Mazzi, F. (1955). Acta Cryst. 8, 137. Morosin, B. (1969). Acta Cryst. B25, 19.

Calculated Pattern (Peak heights)

d (A) / hkl ' ' o A = 1.54056 A

7,96 2 1 1 0 11,10

6.09 15 0 1 1 1 4 , 5 4 B . 99 3 3 0 2 0 14.78

5,29 5 1

1 t 1 16.76

5,22 4 3 1 2 0 16.96

'<.865 1 2 I 0 18.22

H.OOe 1 00 2 1 I 22.16

3.960 33 2 2 0 22,32

3, 742 1

1 3 0 23,76

3 . 53<t 8 0 0 2 25.18

3.477 26 0 3 1 * 25,60

3,229 3 1 1 2 *

5 7' An t o U

3 . GSM 26 3 2 0 29.22

3 . 0'<6 2 1 0 2 2 29,30

2,996 2 0 4 0 29.80

2. 9'*H 2 2 0 2 30. 34 2,927 19 1 2 2 30,52

2,912 g 2 3 1 30,68

2 , 6 8 H If 1 4 0 30.98

2,859 3 2 1 2 3 1,26

2,66«* 7 4 0 0 33,62

2,6Hi( 2 2 2 2 33,88

t\ 2 4 0 34,32

2,452 1I 3 1 2 36,62

2,439 3 4 1 1 36.82

2,434 7

4 2 0 36,90

2,371 1 2 3 2 3 7,92

7 . 7 ft c; 1 a 0 4 2 39.40

2,2350 J

1 4 2 40,32

2,2202 2 1 5 1 40,60

2, 1 262 7 4 0 2 42,48

2,1215 6 2 1 3 4 2,58

2 • 1 1 H 6 7 4 3 1 42,72

2 - 1 n n ft 1 u 2 4 2 43,02

9 . n fi fl ft L 2 5 I 43,28

2.0291 3 0 3 3 + 44,62

2.0044 6 4 2 2 45,20

1 O O o d 4

nu 6 0 45.34

1 O O 1 1 1 , 7 y 1 1 1 n <4 Q 45.52

1 . 7 J J U 1 5 2 1 47,02

1 , 8968 n 2 3 3 47,92

I .8247 1

1 4 3 49,94

1 . 7673 3 0 0 4 51,68

I . 7622 2 3 3 3 51.84

\ .7453 3 S 2 2 * 52.38

I .7391 3 0 6 2 * 52,56

1.7348 3 4 4 2 52,72

1 .7275 2 4 5 1 52.96

J ,7227 1 6 0 1 53. 12

I ,7J67 1

1 6 2 53.32

90
Copper ammine sulfate hydrate, Cu(NHp^S0^-H20 - continued

d (A) / hkl 2d(°)o

I . 70M3 3 6 1 1 53,74

1 .6949 2 0 2 4 54,06

1 .6806 2 0 5 3 54.56

1.6744 1 1 2 4 54. 78

1 . 6S32 2 2 6 2 55.54

1.6143 2 4 3 J + 57,00

1 .6025 2 2 5 3 57.46

1 .5984 2 4 6 0 57.62

1 .5883 3 2 / 1 58,02

1 .5814 1 6 3 1 58.30

1 . 5336 1 6 2 2 60.30

1 .5295 1 3 2 4 60.48

1.5272 6 4 0 60.58

1.4638 1 2 4 4 + 63.50

1 .4560 4 6 2 63.88

1 .4301 1 4 2 4 65,18

1.4212 1 4 5 3 65.64

1.4079 6 1 3 66.34

1.4019

1

6 4 2 66.66

1 .3986 6 5 1 66.84

1 .3575 2 1 5 69,14

J .3406 2 7 3 70,14

1 .2459 8 0 2 76.38

1 ,2431 8 3 1 76,58

1 ,2248 4 e 2 77.94

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056

7 , 96 2 1 1 0 11,10

6,09 13 0 1 1 14.54

5,99 30 0 2 0 14,77

5,33 1 2 0 0 16.63

-5 , ' T O 1 1 1 16.76

5,22 3 9 1 2 0 16,76

4,867 1 2 1 0 18,21

4,009 100 2 1 1 22, 16

3 • 9 ft 1 c O 2 2 0 2 2.31

J1 7 M 1 , / ' I

1 1 3 0 2 3.77

3,535 o 0 0 2 25.18

3,478 29 0 3 1 25.59

3,469 1 2 2 1 25.66

3,230 1 1 2 2 7,59

1 - n c% J , U 3 3 7 A £ (3 3 2 0 29,21

3,044 J 0 0 2 2 < T , J I 2,996 2 0 4 0 29,79

2,945 1 2 0 2 30.33

2,927 7 1 1 2 2 3 0,51

2,912 7 2 3 1 30.68

2,885 1 4 0 30,98

2,860 3 2 1 2 31 ,25

2,671 1 I 4 1 33.53

* 6 o 3 7 4 0 0 33.63

• o " J 2 2 2 2 33.89

2 - A 1 1 Q 2 4 0 3 4.31

1 3 1 2 36.62

3 4 1 1 36.81

? - U 1 t *t J J 7 4 2 0 36,91

2 . 7 1 1 2 3 2 37,92

2<• - 9 A c. » • t o o 7 4 0 4 2 39,39

2,2348 I 1 4 2 40,32

2,2203 3 1 5 1 40.60

2 - 1 2 A, ft 4 0 2 4 2,47

2 1 7 n fl 6 2 1 3 42,59

£? - 1 1 11 \ • i 1 *t J 6 4 3 I 42,73

2. 1 004 t 8 2 4 2 43,03

2.0884 7 2 5 1 43,29

5 n "7 o z. « • U Z T 6 3 0 3 3 44,61

7 n 5 "7 "7 ^ • u / 7 / 1 2 2 3 44,65

2 - n n *4

1

t U w "1 J

Qo 4 2 2 45,20

1 . Q 9 7 7 0 6 0 45,36

1 .9904 1 4 4 0 45,53

1 .9308 1 5 2 1 47,02

1 .8966 6 2 3 3 47,93

1 ,8249 I 1 4 3 49,94

1,7816 I 4 5 0 51 .23

1 ,7673 4 0 0 4 5 1.68

1 ,7620 2 3 3 3 5 1,84

1 ,7458 1 4 i 3 52.36

91
Copper ammine sulfate hydrate, Cu(NH^) ^0^ -H^ 0 - continued

d (A) / hkl

\ = 1.54056 A

1 » 7 5 H 3 5 2 2 52.38

1 , 7 H 1 0 1 3 6 0 52.52

1 •7391 4 0 6 2 5 2.58

1 .73H3 I 4 4 2 52.74

1.7276 3 4 5 1 52.96

i % f ^ \ / 1 6 0 1

I f 7 1 6 H

11

1 6 2 5 3.33

1 7 n ii o

1 t / U M ^

c3 6 I 1 5 3.74

1 f 6951 2 0 2 4 54.06

J •680M 2 0 5 3 54,57

t ,6740 1 1 2 4 5 4.79

1 .6532 3 2 6 2 55.54

1 .6162 1 2 2 4 56.96

1 . 6 M2 1 4 3 3 57.00

J .6025 2 2 5 3 57.46

1 .5980 4 6 0 5 7,64

1 .5884 4 2 7 1 58.02

1.5811 1 6 3 1 58.31

1.5335 2 6 2 2 60 . 30

1 ,5297 I 3 2 4 60.47

1 , 5273 2 6 4 0 6 0.58

1 . M 7 2 5 1 4 0 4 6 3.06

1 ,4636 2 2 4 4 6 3.51

I .4561 1 4 6 2 63.88

1.4299 1 4 2 4 65.19

i 4 5 3 6 b • o *i

1 .4080 4 6 1 3 6 6,33

1 .4020 1 6 4 2 66,65

1 .3984 1 6 5 1 66,85

1.3794 1 0 8 2 67,89

I ,3577 3 2 1 5 69,13

1 .3406 2 2 7 3 70.14

1 .3328 1 0 3 5 70.61

1 .3057 1 4 8 0 72.30

1 .2M59 1 8 0 2 76,38

1,2434 . 1 8 3 1 76,56

1.2248 1 4 e 2 77.94

1.2141 1 6 7 1 78.76

1 . 1556 1 6 4 4 83.61

92
Copper uranium oxide, CuUO

Structure

Monoclinic, P2i/a (14), Z=2. The structure was determined by Siegel and Hoekstra [1968] who

published data in terms of the P2i/n cell with

a=5.475, b=4.957, c=6.569, 6=118.87°.

Lattice parameters

a=6. 1 97(6), b=4. 957(6), c=5. 457(6), 6=11 1.82{. 15)°

Density

(calculated) 7.776 g/cm^

Ttiermal parameters

Isotropic: 0(1) 1.40 [Siegel and Hoekstra ,1968]

0(2) 2.01 [ibid.]

Cu 1.11

U 0.54

Scattering factors

CuO [3.3.1A]

02- [Tokonami, 1965]

U° [Cromer and Waber,1965], corrected for dispersion using Af'=-9.19 [Cromer, 1965]

Scale factor

(integrated intensities) 5.968 x 10"*

Additional patterns

1. PDF card 16-236 [Brisi, 1963]

Reference

Brisi, C. (1963). Ann. Chim. Rome 53, 325. Cromer, D.T. (1965). Acta Cryst. 18, 17. Cromer, D.T. and J.T. Waber (1965). Acta Cryst.

18, 104. Siegel, S. and H.R. Hoekstra (1968). Acta Cryst.

824, 967. Tokonami, M. (1965). Acta Cryst. 19, 486.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

B.08 37 0 0 1 17.1+1+ 3.75 31 1 1 0 23.68

10 0 -

1

1 1 25.81+ 3.03 6 -2 0 1 29.1+2 P.B77 27 2 0 0 31.06

2.7?2 38 1 1 1 32.88

2.542 13 0 0 2 35.28

o 2 1 0 36. 08

2.1+78 12 0 2 0 36.22

2.398 11 -2 0 2 37.1+8 2.391 15 -1 1 2 37.58

2.262 1 0 1 2 39.82

D 0 2 1 1+0. 1+6 2. 180 2 2 0 1 1+1 .38

1.^19 1+ -2 2 1 1+7.32 1.P07 16 -3 1 1 47.66

1.902 12 1 1 2 1+7.78

2 2 0 48.1+1+ 1.789 1+ 3 1 0 51.02

1.782 1+ -3 1 2 51.22

1 .771+ 11+ 0 2 2 + 51 .46

1.723 12 -2 2 2 53.10

1 7 n 7 It f U f1 I"! -1 1 3 53.64

1.69t+ 1 0 0 3 54.08

1 .637 3 2 2 1 56. 14

1 .628 5 2 0 2 56.48

1.588 2 1 3 0 58.02

1 c o 6 -1 3 1 59. 08

1.5t+2 1 -1+ 0 1 59.94

1 .529 6 3 1 1 60.50

1.521 5 -3 1 3 60.84

1.516 5 -1+ 0 2 61.06

1 a 7 c.o 1 3 1 63 .04

1 .(+(+1+ 1 -2 2 3 64.46

1.1+38 2 1+ 0 0 64.76

1.1+20 1+ 1 1 3 65.68

1.1+11+ 1 -1 3 2 66.04

1 0 d 3 66 .84

1.365 2 -2 0 1+ 68.72

1.361 1+ 2 2 2 68.96

1 .301+ 1 -1 1 1+ 72.44

1 .293 3 -1+ 2 2 73. 10

1 .290 1+ -3 3 1 + 73.32

1.271 2 0 0 1+ + 74.64

1 . 268 1 2 0 3 74.84

1 .263 1 -3 1 1+ 75.16

1 .21+9 1 -3 3 2 76.12

1 .21+1+ 3 1+ 2 0 76.52

1.239 1 0 1+ 0 76.86

1.223 2 -1 3 3 78.03

93
Copper uranium oxide, CuUO, - continued

d (A) I hkl

A = 1.54056 A

1.201 1 -1 2 3 + 79.51

1 . 199 2 -1 0 1 -t- 79.98

1.196 2 -2 2 1 80.22

1 .ISC' 2 -5 1 1 80.78

1 .152 2 3 3 1 83.90

1.119 2 -3 3 3 81.22

1.117 1 -2 1 81.36

1.115 2 -5 1 3 81.58

1.138 2 2 1 0 85.18

1.131 2 u c. 85.88

V. 128 1 1 2 1 86. IB 1.121 1 5 1 0 86.82

1.111 1 0 1 2 87.50

1.103 1 1 3 3 88.51

1.101 2 -2 1 2 88.80

1 .090 1 1 0 2 89.91

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

5.08 32 0 0 1 17.13

3.76 29 1 1 0 23.67

3.15 100 -1 1 1 25.83

3.03 7 -2 0 1 29.13

2.876 29 2 0 0 31 .07

2.721 11 1 1 1 32.89

2.511 15 0 0 2 35.2'9 2.188 2 2 1 0 36.07

2.179 12 0 2 0 36.21

2.397 11 -2 0 2 37.18

2.391 9 -1 1 2 37.59

2.261 1 0 1 2 39.83

2.228 7 0 2 1 10.16

2.180 3 2 0 1 11.38

1.919 5 -2 2 1 17.33

1.907 19 -3 1 1 17.66

1.901 1 1 1 2 17,80

1 .878 16 2 2 0 18.11

1.788 1 3 1 0 51.03

1.782 3 -3 1 2 51.22

1.777 2 -2 0 3 51.38

1.771 16 0 2 2 51.16

1.723 15 -2 2 2 53.11

1.707 12 -1 1 3 53.63

1.691 1 0 0 3 51.08

d (A) / hkl

A = 1.54056 A

1.637 3 2 2 1 56. 11

] .629 6 2 0 2 56.19

1 .598 2 1 3 0 58.03

1 .562 8 -1 3 1 59.09

1 « 512 2 -1 0 1 59. 93

1 .529 8 3 1 1 60.19

1.521 7 -3 1 3 60.85

1 .516 1 -1 0 2 61 .06

1 .173 9 1 3 1 63.01

1.111 2 -2 2 3 61.17

1 .139 3 1 0 0 61.77

1 .121 6 1 1 3 65.67

1.111 2 -1 3 2 66. 01

1.399 2 0 2 3 66.83

1 . 378 1 -1 0 3 67. 93

1 .365 3 -2 0 1 68.72

1 .361 1 2 2 2 68.96

1 .309 1 -1 2 1 72.07

1 .303 1 -1 1 1 72.15

i . t ^ o -1 2 2

1 . 290 3 -3 3 1 73. 31

1 .289 1 1 3 2 73. 12

1 . 271 2 0 0 1 71 . 63

1 . 270 1 3 1 2 71 .69

1 .268 1 2 0 3 71.80

1.263 1 -3 1 1 75.16

1.252 1 3 3 0 75.96

1 . 219 1 -3 3 2 76.12

1.211 1 1 2 0 76.52

1 .239 2 0 1 0 76 . 86

1.223 3 -1 3 3 78.08

1 .201 1 -1 2 3 79.53

1.201 1 0 1 1 79.55

1.199 2 -1 0 1 79.93

1 . 198 1 -5 1 2 80.03

1 . 196 3 -2 2 1 80.22

1 . 189 3 -5 1 1 80.78

1 . 152 3 3 3 1 83.91

1 . 119 3 -3 3 3 81.22

1.117 1 -2 1 1 81 . 35

1.115 3 -5 1 3 81.53

1.139 3 2 1 0 85.19

1.131 3 0 2 1 85.83

1.127 1 1 2 1 86.19

1.121 1 1 1 1 86.55

1. 121 1 5 1 0 86.83

1.111 2 0 1 2 87.50

1.101 2 1 3 3 88.53

1.101 2 -2 1 2 88.81

1.090 1 1 0 2 89.93
Iron sulfate hydroxide, butlerite, FeSO^(OH)-2H20

Structure

Monoclinic, P2i/m (11), Z=2. The structure was determined by Fanfani et al . [1971].

Lattice parameters

a = 6.50(1), b = 7.37(1), c = 5.84(1)A , 6 = 108.38(8)° [ibid.]

Density

(calculated) 2.564 g/cm^

Thermal parameters

Isotropic [Fanfani et al . , 1971]

Polymorphism

Butlerite is often found with its orthorhombic

polymorph called parabutlerite [ibid.]. A pattern for the latter appears on PDF card 16-939.

Scattering factors

Fe3+, 0°, $0 [Cromer and Waber, 1965]

Scale factors

(integrated intensities 1.412 x 10^ Additional patterns

1. PDF card 16-819 [Cesbron, 1964]

Reference

Cesbron, F. (1964). Bull. Soc. Franc. Mineral.

Crist. 87, 125. Cromer, D.T. and J.T. Waber (1965). Acta Cryst.

18, 104. Fanfani, L., A. Nunzi , and P.F. Zanazzi (1971).

Am. Mineralogist 56, 751.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

L 1 L O • 1 O 7 1 0 0 14,36

1 0 0 0 1 15.98

4,97 1 00 - 1 0 1 17.82

M , 7 3 1 1 1 0 18.74

"I , M 3 1 7 0 1 1 20.04

1 0 2 0 2 4,14

3,60 1 8 1 0 1 24,74

3,23 1 5 1 1 1 27,58

3,16 50 1 2 0 28,18

3,08 4 2 0 0 28,94

-5 , U 7 2 3 0 2 1 29,08

2 , 89 5 -

1

0 2 + 30,90

2.84 6 2 1 0 31.42

2,69 1 - 1 1 2 33,26

2,59 3 0 1 2 34,56

2,57 5 1 2 1 34,82

2 , M9 1 6 -2 0 2 36,08

2,39 8 2 0 I * 37,54

2,36 1 -2 1 2 38,14

2,28 1 1 3 0 39,46

2,27 6 1 0 2 39,60

2,215 1 0 2 2 40,70

2,173 1 1 1 2 4 1,52

2,163 1 -3 0 1 4 1,72

2,075 3 -3 1 1 43,58

2,062 3 -2 2 2 43.88

2,028 2 1 3 1 44.64

2,007 6 2 2 1 45.14

1,976 3 -3 0 2 45.88

1,922 2 2 3 0 47.26

1,909 1 -3 1 2 47.60

1 .872 1 - 1 3 2 48.60

1.865 4 -2 0 3 48.78

1.818 3 0 0 3 49.28

1 , 843 7 0 4 0 49.42

1 t 798 2 0 2 60. 72

1 .794 ] 3 2 0 50.84

1 .792 I 0 1 3 50.92

1.756 3 0 1 52.04

1.748 0 4 1 52.28

1.742 4 -3 2 2 52,50

1 7 "y a 2 - 1 4 1 52,96

\ ,721 3 - 1 2 3 53, 18 1.716 2 2 3 1 53,34

1 .664 2 -2 2 3 55. 14

1 .659 3 -3 0 3 55,34

1.640 5 1 4 1 66.04

1 .624 3 -4 0 1 4- 56.64

1.616 6 2 2 2 66.92

1 .585 2 3 2 1 se. 1 6

95
Iron sulfate hydroxide, butlerite, FeSO^(OH)'2H20 - continued

d (A) I hkl 2er) o A = 1.54056 A 1.581 3 2 58.30

1.577 2 3 3 0 58.46

1 . 554 1 - 1 4 2 59.44

1 .540 1 - 1( 1 2 60.02

1 , H 9 3 £. 1 2 3 A 7 in

1 . 486 1 -4 2 1 62.44

1 . te 1 2 -2 4 2 62.70

1.460 1 2 4 1 63.68

1 ,453 2 - 1 0 64.02

1.448 11 -4 2 2 4 6 4.28

1.432 1 1 4 2 65.10

1 .423 2 4 2 0 65.56

1.419 2 -2 1 4 65,76

1.403 1 - 3 4 1 66,62

1.347 11 3 2 2 6 9,74

1.338 1 - 1 <4 3 70,30

1.329 1 -4 2 3 70,82

1.326 1 -4 3 2 71 ,02

1.311 1 - 2 3 71.98

1.305 J 0 3 7 2.38

1 .297 2 0 2 4 72.88

1.233 1 ~ J ^ J 77.34

1,221 2 -5 2 1 76.24

1 .-2 1 8 2 -4 4 1 78.46

1.205 1 1 6 0 79,50

1,199 1 0 6 1 79.92

1 , 197 1 -4 4 2 80.10

1,141 1 - 1 4 4 84.92

Calculated Pattern (Integrated)

d (h / hkl 2 do . o

6,17 7 1 0 0 1 4,35

5,54 1 0 0 0 1 15,98

4,98 1 00 -1 0 1 17,81

4 1 "K 1 4 1 1 0 18,74

f4~ 14 , ~ J 1 B 0 1 1 20,03

3,69 1 0 2 0 24,13

3,60 20 1 0 1 24.73

3.23 1 8 1 1 1 27,57

3.16 58 1 2 0 28.19

3.15 1 -2 0 1 28.31

3.08 2 2 0 0 28.93

3.07 26 0 2 1 29.08

2,90 2 -2 1 1 30.85

2,89 4 - 1 0 2 30.90

2.85 7 2 1 0 3 1.42

2,69 1 - 1 1 2 33.26

2.59 4 0 I 2 34.55

2.57 6 1 2 1 34.83

2 , M 9 20 -2 0 2 36.07

t t J

~ B - 2 2 1 37,53

6 2 0 1 37,55

2.36 1 -2 1 2 38, 15 2.28 1 1 3 0 39,45

2 2 7 I - 1 2 2 3 9,59

7 1 0 2 39,60

1 0 2 2 40.71

2.173 1 1 1 2 4 1,53

2.163 1 -3 0 1 4 1,72

2.075 4 - 3 1 1 43,57

2.062 4 - 2 2 2 43,87

2.029 2 1 3 1 44,63

2.007 8 2 2 1 45,13

1.976 4 -3 0 2 45,88

\ 9 9 5 2 2 3 0 47,26

1 Q n 0 1 - 3 1 2 47,60

1.872 1 - 1 3 2 48,59

1.865 2 -3 2 1 48.78

1.865 3 -2 0 3 48.79

1.847 1^ U U J 4 9.29

1 A u g 0 0 49.42

1 7 O O I . / 7 y 2 7 0 7 50.72

1,796 1 3 2 0 50.81

1.792 I 0 1 3 50.92

1.756 1 3 0 1 52.05

1.748 1 0 4 1 52,28

1.742 5 -3 2 2 52,50

1.728 3 -1 4 1 52.95

1.721 4 -1 2 3 53,17

1.714 1 2 3 1 53,40

1.664 2 -2 2 3 55,15

96
Iron sulfate hydroxide, butlerite, FeSO^(OH)'2H20 - continued

d (A) / hkl SCI 1 \ = 1.54056 A

1 . 6B9 4 -3 0 3 55.35

1 .6M0 7 1 4 1 56,03

1 .62M 3 « u nu

1i 56,64

I I 623 1 _ > J

11 5 6,65

1.616 8 5c 2 c 56,92

1 .585 3 3 2 1 58,16

1 .562 3 2 4 0 58,26

1 .577 1 3 nu 58,49

1 . 55H 2 n 2 5 9,44

1 .540 1 a ^ 2 60,02

1 .53H 1 0 4 2 60.27

1 .'94 3 1 2 3 62.09

1 . H86 1 - 1^ 2 1 62.45

1 • '<6 1 2 - 2 14 2 62.70

1 . M60 2 2 14 1 63.69

\ .453 2 - 1 0 4 64.01

1 ,H4e 1 -4 2 2 64,27

1 , M«t7 1 0 2 6H,3!

1.432 2 JIf 2 65,11

I .423 3 14 2 0 65,57

1.419 1 -2 1 4 45,77

1 . 403 2 -3 4 1 66,62

1.348 1 . 3 14 2 69,72

1,347 ] 3 2 2 69.75

1 .346 1 _ 2 2 14 69.83

1 .338 1 - 1 4 3 70.29

1 .329 1 -4 2 3 70.82

1 .326 1 _ 11 •1 £. 7 1.04

1.311 2 £ q 3

7 i - 9 ft

1 , 305 1 nu £4 •1 72.38

1 .297 3 0 2 H 72.88

1,244 1 -4 0 76.52

1,233 1 _ ^ 77.35

1,221 3 2 78,24

1.218 2 . n 14 1 78,44

1 .205 1 1 6 0 79,50

1.199 1 0 6 1 79,93

1.197 1 -4 4 2 80,09-

1.162 1 1 6 1 83,00

1.14 1 1 - 1 4 4 84,9 1 1,103 1 - 1 2 5 88,57

1,064 1 -5 2 4 92,72

1,039 1 - 1 6 3 95.72

1 .038 I -6 2 2 95.85

.996 1 4 2 3 1 n 1 . 35

97
Lithium aluminum, Li^AI

Structure

Monoclinic, l2/m (12), 1=2. The structure was determined by Hansen and Smith [1968] who published data in terms of the B2/m cell with con- stants a=19. 1551, b=5. 4288,0=4.4988, 6=107.671°.

Lattice parameters

3=18.2559(5), b=4. 4990(1), c=5. 4290(1 )A, B=91. 211(2)°

Density '

(calculated) l.269 g/cm^

Thermal parameters

Isotropic: Li(l) 3.0, Li(2) 2.6, Li(3) 2.6,

Li (4) 2.2, Li (5) 2.8 [Hansen and Smith 1968]

Al(l) 1.48, Al(2) 1.63.

Scattering factors

LiO, AlO [3.3.1A]

Scale factor

(integrated intensities) 0.5617 x 10"*

Reference

Hansen, D.A. and J.F. Smith (1968),

B24, 913. Acta Cryst.

Calculated Pattern (Peak heights)

d (A) I hkl

A = 1.54056 A

9.13 5 2 0 0 9.68

5.?3 1+2 -1 0 1 16. 91+ 5.13 12 1 0 1 17.12

't.562 72 1+ 0 0 19.1+1+ U.367 1 1 1 0 20.32

092 1+ -3 0 1 21.70

1+.009 1+5 3 0 1 22.16

3.616 3 3 1 0 21+. 60

3. 1^63 0 1 1 25.70

3.252 31+ -2 1 1 27.1+0 3.225 13 2 1 1 27.61+ 3.060 1 -5 0 1 29. 16

3.01+2 1 6 0 0 29.31+

2. R3t|2 7 5 1 0 31.51+ 2.7776 1 -1+ 1 1 32.20

2.71+12 1

1+ 1 1 32.61+ 2.351+0 2

-1+ 0 2 38.20

2.3305 28 7 0 1 38.60

2.3008 100 1 1 2 + 39.12

2.2817 6 8 0 0 39.46

2.2500 25 0 2 0 40.01+

2. 181+2 1

7

-3 1 2 1+1.30 2.0670 1+ -1 2 1 43.76

2.0625 3 1 2 1 43.86

2.0179 9

1+ 2 0 44.88

2.001+1+ 2 6 0 2 45.20

1 . 9763 I -5 1 2 45.88

1.9711+ 1 -3 2 1 46.00

1.9617 8 3 2 1 46.24

1 .Pi+i+2 6 5 1 2 46.68

1 .Ri+90 1+ 9 1 0 49.24

1.801+1+ 1 -1 0 3 50 . 54

1 .761+7 1 -8 0 2 51.76

1.7509 3 -7 1 2 52.20

1 .6783 2 0 1 3 54.64

1 .61+51 1 2 1 3 55.84

1 .631+8 5 -5 0 3 56. 22

1.6237 6 -10 1 1 56.64

1.6190 m 7 2 1 56.82

1.6020 2 8 2 0 57.48

1 .5771+ 2 11 0 1 58.46

1 . 5652 1+ 1+ 1 3 58 . 96

1.511+1 1 9 1 2 61.16

1 .(+999 1 10 0 2 61.80

1 .1+965 2 6 2 2 61.96

1 .1+289 1 -2 3 1 65.24

1.1+258 1 2 3 1 65.40

1.1+075 1 -1 2 3 66.36

1.3883 1 -8 2 2 67.40

1.3872 1 5 3 0 67.46

98
Lithium aluminum,

d (A) / hkl 260 o A = 1.54056 A

1 .3857 1 12 1 1 67 .51+

1 .36^1+ 1 -9 0 3 68.71+

1 . 31+63 1 -2 0 69.80

1 .3396 9 8 1 3 + 70.20

1 .3226 -5 2 3 71.24

1 .3083 8 1 3 2 + 72.14

r.2916 1 11 2 1 73.22

t .2859 2 -3 3 2 73.60

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

9.13 6 2 0 0 9.68

5.23 56 -1 0 1 16.93

5.17 14 1 0 1 17.13

4.563 100 4 0 0 19.44

4,368 2 1 1 0 20.31

4.093 5 -3 0 1 21.69

4.008 64 3 0 1 22.16

3.617 5 3 1 0 24.59'

3.464 7 0 1 1 25.70

3.253 51 -2 1 1 27.39

3.224 19 2 1 1 27.65

3.059 1 -5 0 1 29.17

3,042 1 6 0 0 29.34

2,9999 1 5 0 1 29.76

2.8347 12 5 1 0 31.53

2.7770 1 -4 1 1 32.21

2.7412 1 4 1 1 32.64

2.5864 1 2 0 2 34.65

2.3545 2 -4 0 2 38.19

2.3312 49 7 0 1 38.59

2.3112 2 4 0 2 38.94

2.3011 91 -6 1 1 39.11

2.3000 92 1 1 2 39.13

2.2815 6 8 0 0 39.46

2.2559 4 7 1 0 39.93

LijAI^ - continued

d (A) / hkl 2e(°)

A = 1.54056 A

2 . 2495 44 0 2 0 40.05

2,1841 29 -3 1 2 41 .30

O rt C £. iL dm 1.' O 0 6 7 -1 2 1 43.77

2.0629 2 1 2 1 43. 85

2.0467 1 -6 0 2 44.22

2.0176 17 4 2 0 44.89

2.0042 3 6 0 2 45.20

1 Q 7 tfL ^

1 -5 1 2 45. 87

1 .9714 1 -3 2 1 46. 00

1 .9617 14 3 2 1 46.24

1,9445 11 5 1 2 46.67

! , *^488 8 9 1 0 49.24

1 D n »i o 1 . M U t i 2 -1 0 3 50.55

1 .7648 2 -8 0 2 51.76

1.7506 7 -7 1 2 52.21

1. . ' 2 B 5 1 8 0 2 52.93

1.6796 5 0 1 3 54.63

1 . 6567 1 -2 1 3 55.41

1.6452 1 2 1 3 55.84

1 .6349 12 -5 0 3 56.22

1 t DC DD 1 -4 2 2 56.53

10 -10 1 1 56. 64

26 7 2 1 56. 83

1.6120 1 4 2 2 57.09

1.6018 3 8 2 0 57.49

1 . 5855 1 -4 1 3 58. 13

1 . 5775 4 11 0 1 58.46

1 . 5655 8 4 1 3 58. 95

1.5145 2 9 1 2 61.14

1.4999 2 10 0 2 61.80

1 . 4964 2 6 2 2 61.96

1 . 4289 3 -2 3 1 65.24

1 . 4265 1 2 3 1 65. 37

1.4074 2 -1 2 3 66.36

1.3885 2 -8 2 2 67.39

1 . 3872 1 5 3 0 67.46

1 .3858 1 12 1 1 67.54

1 . 3706 1 8 2 2 68.39

1 .3645 3 -9 0 3 68.74

1.3463 3 -2 0 (4. 69.80

1 . 3403 11 13 1 0 70. 16

1 . 3396 11 8 1 3 70.20

1 , 3389 5 -12 0 2 70.24

1 . 3381 c;

>j 2 0 4 70.29

1.3225 10 -5 2 3 71.25

1.3085 10 -6 3 1 72. 13

1.3083 10 1 3 2 72.14

1.2916 3 11 2 1 73.22

1.2858 4 -3 3 2 73.61
Lithium selenide, Li^Se

Structure

Cubic, Fm3ni (225), Z=4, isostructural with flu- orite (CaF2). The structure was determined by

Zintl et al. [1934].

Lattice parameters

a=6. 002(1 )A [Johnston and Heikes, 1958]

Density

(calculated) 2.852 g/cm3

Thermal parameters

Isotropic: Li 1.0

Se 0.6

Scattering factors

Li+ [3.3.1A]

SeO [3. 3. IB]

Scale factors

(integrated intensities) 3.971 x 10**

Additional patterns

1. Zintl et al. [1934] ; ,

Reference

Johnston, W.D. and R.R. Heikes (1958). J. Am. Chem.

Soc. 80, 5904. Zintl, E., A. Harder, and B.Dauth (1934). Z. Elec- trochem. 40, 588.

Calculated Pattern (Peak heights)

d (A) I hkl 26(°)

A = / '^do^fi A

3 H 6 6 1 0 0 1 1 1 25.6b

3.002 3 7 2 0 0 2 9 . 7 i 2.122 3a 2 2 0 42.56

1.810 34 3 1 1 50.38

1.732 7 7 2 2 52 . bO

1 . b 0 0 5 M 0 0 6 1.7b

1.377 1 0 3 3 J o o » u

~

1 . 3H2 7 M 2 0 70.06

1 . 22S H H 2 2 7 7.92

1 . 1 &S 6 5 1 1 4- bi,66

1 . Q6 1 2 4 4 0 93.10

1.016 6 5 3 1 9a . HO

1 . noo 3 H 4 2 + 100.72

. 9H 9 3 6 2 0 1 Ob . 52

. 9 1 & 2 5 3 3 114.62

.905 2 6 2 2 116.70

.86ft 1 4 4 4 125.54

. 8Mn 4 7 1 1 132.64

.632 2 lb 4 0 135.46

• 802 b b H 2 14 7.64

Calculated Pattern (Integrated)

d (A) / hkl 2d(°)

\ = 1.54056 A

3 . 465 100 1 1 1 25.69

3.001 38 2 0 0 29.75

2.122 45 2 2 0 42.57

1.810 4 1 3 1 1 50.38

1.733 9 2 2 2 52.79

1 .500 7 H 0 0 6 1.77

I .377 1 b 3 3 1 68.03

1 . 3M2 1 0 4 2 0 70.05

1 .225 1 2 4 2 2 77.91

1.155 8 5 1 1 83.65

1 . 1 55 3 3 3 3 83.66

1.061 4 4 4 0 93.10

1.015 1 1 b 3 1 98.80

1 .000 4 H 4 2 100.71

1 .000 1 6 0 0 100.71

.949 6 6 2 0 108.52

.916 5 5 3 3 1 14.61

.905 4 6 2 2 116.71

.866 2 H 4 4 1 25.53

.840 6 5 5 1 i 32 . 84 .840 6 7 1 1 132.64

.832 5 6 4 U 1 35.47

• 802 20 6 4 2 1 H 7 . 64
Lithium sulfide, Li^S

Structure

Cubic, Fm3m (225), Z=4, isostructural with flu- orite (CaF2). The structure was determined by

Zintl et al. [1934],

Lattice parameters

a=5.720(3)A [ibid.]

Density

(calculated) i .630 g/cm^

Thermal parameters

Isotropic: Li 1.0

S 0.6

Scattering factors

Li+, S2- [3.3.1A]

Scale factors

(integrated intensities) 0.6784 x lO'* Additional patterns

1 . Zintl et al . [1934]

Calculated Pattern (Peak heights)

d (A) I hkl 1 ' o

f\A = 1

/ ^^in^A Uo A 0 '1

3.302 1 0 0 1 1 1 2o . 96 2.861 2 Q 2 0 (j 3 1.24

2.022 40 2 2 0 44.76

1 . 72& 23 3 1 1 53.06

1.651 3 2 2 2 5b . 62

1.430 5 4 0 0 6b . 1 B 1.312 b 3 J 1 7 1 . b fa 1,279 3 4 2 0 74.06

1.168 a 4 2 2 62.56

1 . 1 0 1 5 5 1 1 * 68,62

1.011 2 4 4 0 99.24

.967 5 b 3 1 1 Ob . 62 .953 2 H 4 2 + 1 0 7 . dC

.904 4 6 2 0 1 16.60

.872 2 5 3 3 124.02

.862 1 6 2 2 126.58

.826 1 4 4 4 13 7.80

.80 1 b 7 1 1 4 14 6.16

. 793 2 6 4 0 152.3b

Reference

Zintl, E., A. Harder, and B.Dauth (1934). Z. Elec- trochem. 40, 588.

Calculated Pattern (Integrated)

d(A) / hkl

2d('')

A = 1.54056 A

3.302 100 1 1 1 26 . 9h

2.860 23 2 0 0 3 1.2b

2.022 48 2 2 0 4 4 . / a 1.72b 30 3 1 1 53.06

1.651 4 2 2 2 55.61

1.430 7 4 0 0 65.18

1.312 1 2 3 3 1 7 1.89

1.279 5 4 2 0 7 4 . U6

1.168 1 4 4 2 2 82.56

1.101 7 b 1 I 88.81

1 . 1 0 1 2 3 3 3 88.61

1 .0 I 1 5 4 4 0 99.24

.967 1 2 5 3 1 105.63

. 953 3 4 4 2 107.60

.953 1 6 0 0 107.60

.904 9 6 2 0 1 16.79

.672 6 b 3 3 124.03

.862 4 6 2 2 126.57

.826 4 4 4 4 137.61

.80 1 1 0 b 5 1 148.18

.80 1 1 0 7 1 1 148.18

.793 7 6 4 0 152.37

101
Lithium telluride, Li^Te

Structure

Cubic, Fm3m (225), Z=4, isostructural with flu- orite (CaF2). The structure was determined by

Zintl et al. [1934].

Lattice parameters

a=6.517A [ibid.]

Density

(calculated) 3.395 g/cm3

Ttiermal parameters

Isotropic: Li 1.0 Te 0.6

Scattering factors

Li+ [3.3.1A] TeO [3. 3. IB]

Scale factors

(integrated intensities) 12.02

Additional patterns

1. Zintl et al. [1934]

10"*

Calculated Pattern (Peak heights)

d (A)

764

259

^0^

96S

88 1

629

M95

M57

330

25M

1 (32 102

086

030

99h

982

9 4 1 9 1 3 904

871

8t8

796

790

1 00

4 1 4039

9

5

1 3

1 0

9

hkl 26C')

X = 7.54056 A

23.62

27,34

39,06

46.16

48.34

56.44

62.02

63.82

70.76

75.78

83.92

88.74

90,34

9 b, 1 b 10 1,62

103,26

109,94

1 I b . 1 4 116.92

124.38

130,42

150,70

154,16

Calculated Pattern (Integrated)

d (A) / hkl ZdC)

A = 1.54056 A

3,763 I 00 1 1 1 2 3,63

3 . 2b9 44 2 0 0 27,35

2.304 45 2 2 0 39,06

1.965 4 7 3 1 1 46,16

1.881 1 1 2 2 2 48,34

1.629 7 4 0 0 56,43

1 . M95 1 8 3 3 1 62,02

1 . M57 1 4 4 2 0 63,82

1.330 1 4 4 2 2 70,77

1.264 9 5 1 1 7 5,78

1.254 3 3 3 3 7 5,78

1 . 1 b2 4 4 4 0 83,92

1.102 1 3 b 3 1 88,73

1.086 1 6 0 0 90.34

1.08a 5 4 4 2 9 0.34

1.030 6 6 2 0 96 . / 5 .994 5 5 3 3 10 1,62

.982 4 2 2 103,26

,94 1 2 4 4 4 109.95

,913 5 5 5 1 115.15

,9 13 5 7 1 I 1 1 S . 1 5 ,904 4 6 4 0 1 I 0 . 7 J ,87 1 1

1 6 4 2 124.38

,848 1 1 7 3 1 130.43

.848 5 6 5 3 130.43

,815 2 a 0 0 142.02

, 796 9 / 3 3 150.69

,790 9 8 2 0 154.15

,790 9 6 4 4 154.15

Reference

Zintl ,E. , A. Harder,

trochem. 40, 588. and B.Dauth (1934). Z. Elec102
Magnesium iron carbonate hydroxide hydrate, sjbgrenite, MggFe2C03(OH)jg-4H20, phase I

Structure

Hexagonal, Pe^/mc (194), Z=-^. The structure was determined by Allmann and Lohse [1966]

Lattice parameters

a=3. 113(3), c=15.61(l)A [ibid.]

Density

(calculated) 2.097 g/cmS

Thermal parameters

Isotropic: magnesium B=0.66, iron B=0.66, hydroxyl B=0.65 [ibid.]

Anisotropic oxygen: Bii=31.8, B33=1.56 [ibid.]

Polymorphism

A rhombohedral polymorph called pyroaurite has very similar physical properties, and the two phases occur as intergrowths . Their structures differ only in the stacking sequence [Allmann,

' 1968].

Scattering factors

(3Mg2+ + Fe3+) [3.3.1A]

0- [3.3.1A]

Calculated Pattern (Peak heights)

d (A)

1 .80

3.900

2.696

2 . 6&6

2.&'(7

2 . 39M

2.216

2.040

.872

.581

.557

.526

.446

.351

.328

.274

.197

.109

.986

,949

.906

.903

1 00

25

26

1 1

7

1 2

7

1 3

6

5

72

3

1

hkl

2

40

12

3

45

6

8

0

2

4

1 0

2

46

8

4

1 1 4

1 8

\ = 1.54056 A

11.34

22.78

33.20

33.72

35.20

37.54

40,64

44,36

48.60

58,32

59.32

60,62

64.38

69.52

70.88

74.40

80.12

87.98

102.76

108.56

1 16,38

I 1 7,04

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

7,81 1 00 0 0 2 11.33

3.903 32 0 0 4 11.

n

2.696 3 1 0 0 33.20

2,657 8 1 0 1 2.646 1 5 0 2 3 5,19

2,394 1 0 1 0 3 3 7.54

2.218 1 7 1 0 4 40.64

2.040 1 0 1 0 5 44.36

1.872 2 1

1 0 6 4 8.59

1.581 1 0 0 8 5 8.33

1.557 9 1 1 0 5 9.32

1.526 1 2 1 1 2 60.61

1.446 4 I 1 4 64.39

1,351 5 1 0 1 U O 7 . 3 J 1.328 2 2 0 2 7 n HQ

1.305 1 2 0 3 7 2,36

1.301 1 0 0 1 2 72.62

1.274 2 2 0 4 74.40

1.256 1 1 0 1 1 1,19 7 3 2 0 6 8 0 • i 2

1,17 2 1 1 0 1 2 O ^ t * I 1.109 3 2 0 6 87,98

1 .020 2 2 0 1 0 98,05

1.010 1 2 2 .998 1 1 1 2 10 1,02

.986 2 2 4 102,76

.949 3 2 6 108.55

.936 1 2 1 2 110,7b

.906 2 1 1 4 116.38

.903 3 2 8 117.04

,899 1 3 0 U 118.00

.893 2 3 0 2 119.27

Scale factors

(integrated intensities) 0.4158 x 10'*

Additional patterns

1. PDF card 14-281 [Neumann and Bergstol , Min- eral Museum, Oslo, Norway]

Reference

Allmann, R. (1968). Acta Cryst. B24, 972. Allmann, R. and H.-H. Lohse (1966). Neues Jahr. Mineral . Monatsh. 1966, 161

.

103
Magnesium iron carbonate liydroxide hydrate, pyroaurite, Mg,Fe,C0,(0H),,-4H,0, phase II b c 6 lb £

structure

Hexagonal, R3m (166), 1=3/8. The structure was determined by Allmann [1968].

Lattice parameters

3=3.1095(2), 0=23.4126(9)4, [published values:

a=3. 1094(2), c=23.41 17(9)A, (ibid.)]

Density

(calculated) 2.102 g/cm^

Thermal parameters

Isotropic: magnesium B=0.769, iron B=0.769,

hydroxyl B=1.005 [ibid.]

Anisotropic oxygen: Bii=30.8, 833=2.29 [ibid.]

Polymorphism

Sjbgrenite,a hexagonal polymorph, has very similar physical properties, and the two phases occur as intergrowths . Their structures differ

only in the stacking sequence [ibid.].

Scattering factors

i (3Mg2+ + Fe3+) [3.3.1A]

0- [3.3.1A] ,

:

Scale factors

(integrated intensities) 0.9321 x 10'*

Calculated Pattern (Peak, heights)

d (A) / hkl

A = 2.54056 A

7.796 100 0 0 3 1 1 . 34

3 . 9004 25 0 0 6 22,78

2.624 1 1 6 0 1 2 34.14

2 . 3340 1 8 0 1 5 38.54

1 .9820 1 7 0 1 a 4b . /4

1 ,1 bbb 4 1 0 1 0 5 1.70

\ .bb'i9 4 0 I 1 1 54.94

1 . 5&4 7 b 1 1 0 59.40

1 .5249 6 1 1 3 6 0.68

1 . 4969 3 1 0 1 3 6 1.94

1 . 4 44 3 2 1 1 6 64.46

1 .4208 1 0 1 1 4 6b . 66

1 . 3376 1 2 0 2 70.32

1.294 1 1 2 0 b 7 3.06

1 . 2B56 2 1 0 1 6 73.62

1 ,221,2 1 2 0 8 78.06

. 9947 1 1 2 b 10 1.50

.9613 1 1 2 8 106.50

Calculated Pattern (Integrated) A /A \ a (A) I hkl

A = 1.54056 A

7.804 100 0 0 3 11.33

3.9021 3 1 0 D 6 22.77

2.6244 22 0 1 2 34.14

2.3344 26 0 1 5 38.53

1.9816 2 / 0 1 b 45.75

1.7669 7 1 0 1 0 5 1.69

! .6698 6 0 1 1 1 54.94

1 . 5547 9 1 1 0 59.40

1.5248 1 1 1 1 3 60.69

1 . H970 5 1 0 1 3 6 1.93

1 . 4443 4 1 1 6 64.46

I . y 7 n 7 2 Q 1 1

'4 65.67

1.3376 1 2 0 2 70.32

1.3007 1 0 0 1 B 72.63

1 . 2940 3 2 0 5 73.06

1.2857 4 1 0 1 6 73.61

i • C C. J c 3 2 0 8 78.06

1.1672 1 0 7 1 0 62.59

1.1379 1 2 0 1 1 85.21

1 . 1 205 1

1 0 1 9 86.86

1.0784 1 0 2 1 3 9 1,17

1 .0140 1 1 2 2 98.87

. 9976 1

1 1 1 8 101 .09

. 9946 2 1 2 5 10 1.51

. 9908 1 0 4. 1 6 102.05

.9613 2 1 2 8 106.50

. 9334 1 2 1 1 0 111.22

.9182 2 1 2 1 1 114.04

. 9090 1 0 2 1 9 1 15.85

. 9060 2 1 1 2 1 116.46

. 8976 1 3 0 0 118.21

.8918 1 3 0 3 119.49

.8918 1 0 3 3 119.49

Additional patterns

1. PDF card 14-293 [Neumann and Bergstol .Mineral Museum, Oslo, Norway]

Reference

Allmann, R. (1968). Acta Cryst. B24, 972.
Manganese fluoride, MnF

Structure

Tetragonal ,P42mnm (136), Z=2, isostructural with

rutile [Ferrari, 1926]. The structure was de- termined by Stout and Reed and refined by Baur

[1958].

Lattice parameters

a=4. 8736(2), c=3.3100(5)A ( published as 4.8734

and 3.3099) [Stout and Reed, 1954]

Density

(calculated) a. 926 g/cm^

Thermal parameters

Isotropic [Baur 1958] : Mn 0.9

F 1 .1

Scattering factors

F" [Cromer and Waber, 1965] Mn2+ [Cromer and Waber ,1965] , corrected for dispersion using Af'=-0.5 and Af''=3.00 [Cromer,

1965]

Scale factors

(integrated intensities) 0.0688 x lO"*

Additional patterns

1. PDF card 1-601 [Hanawalt et al . , 1938]

2. Ferrari [1926]

Reference

Baur, W.H. (1958). Acta Cryst. 11, 488. Cromer, D.T. (1965). Acta Cryst. 18, 17. Cromer, D.T. and J.T. Waber (1965). Acta Cryst.

18, 104. Ferrari, A. (1926). Atti reale accad. nazl . Lincei 3 224. Griffell M. and J.W. Stout (1950). J. Am. Chem.

Soc. 72, 4351. Hanawalt, J.D.,H.W. Rinn, and L.K. Frevel (1938).

Ind. Eng. Chem. Anal. Ed. 10, 457. Stout, J.W. and S.A. Reed (1954). J. Am. Chem. Soc. 76, 5279.

Calculated Pattern (Peak heights)

0 d (A) / hkl 2dC)

\ = J Ci/jnc/: A n i.oh-UdO ^

1 OU 1 1 0 2b . 84

^ • / J M 4 8 \ 0 1 3 2.68

2 . t36b 6 2 0 0 3 6 . o o 2.3877 2 1 1 1 1 3 7.64

2.1792 7 2 1 0 4 1.40

1 .8 206 b 1 2 1 1 5 0 . U 6

1 . 7233 1 4 2 2 0 5 3 . 1 U

1 .65'(9 9 Q Q 2 bb . 48 1.5410 6 3 J Q b 9 . 9 8

1 . 49 1 7 9 1 1 2 62.18

1 . 1 6 3 0 1 6 3 . / 6

1 .37/1 11 3 1 1 6 6,92

1 . 3690 1 2 0 2 68.48

1.3161 1 2 1 2 7 1 . b2

1.2514 2 3 2 1 7b . 98

1 . 2 1 n5 2 n Q 7 8,42

1.19 3 6 b 2 C 80.38

1 . 1 8?0 1 \ Q 8 1.34

1 . 1 407 2 J 3 nu 84.22

1 . 1 2 fi U 3 3 1 2 86.14

1.113 1 3

11 e 7 . b b

1 .0897 1 4 2 Q 8 9.96

1 .076 1 1

t1 0 3 9 1 . 4^ .9844 3

y 11 3 102.98

.9813 2 4 0 2 10 3.44

. 9b58 1 b 1 0 10 7.40

. 94 3 7 2 3 3 2 109.42

• 9 3 b G 2 4 3 1

1 1 U . 9 4 .9127 2 3 3 1 1 b . 1 2 .9102 2 4 2 2 1 1 b . 62

. 8730 3 b 2 1 123.86

. fl 5 4 8 1 3 2 3 128.82

. 8277 2 b 1 2 + 13 7.06

.8066 2 4 1 3 14b, 50

. P. 0 M 6 2 1 1 4 146.42

105
Manganese fluoride, MnF^ - continued

Calculated Pattern (Integrated)

H /A \ T

I fob? 2 00

A = 1.54056 A

1 00 1 1 0 25 . B3 2,738 3 nu 1 M 1 1 i-> 1 3 2 . 0 rt 2 , 3 6 U 6 2 0 0 36,8b

2,3672 2 b 1 1 1 37,6b

2,179b 8 2 1 (j 4 1.39

1 , 02n3 65 2 1 1 bU . 0 7

1 , 723 1 1 T 2 2 U b 3 . 1 1

1 . AbbO 1 1 0 0 2 55.48

1 . bH 1 2 8 3 1 Q 59.97

1 . b2B4 1 2 2 1 60.53

1 . 'IV 1 9 1 2 1 1 2 62.17

1 , M b 8 H 2 3 3 0 1 6 3.77

1,3971 I 3 1 1 66.92

1.369 1 2 2 0 2 68.47

1 , 3 1 P, 1 2 2 1 2 7 1.52

1.2514 3 2 1 75.98

3 4 0 0 1.1936 8 2 2 2 80,38

1.1820 1 4 1 0 8 1,33

1 . 1 Hti7 3 3 0 84.22

1.1279 5 3 1 2 86.15

1,113 2 6 4 1 1 8 7,57

1 .0898 3 4 2 0 89,9b

1.076 1 2 1 0 3 9 1 ,42

. 984H 6 2 1 3 102,98

.9812 3 4 0 2 103.45

,9619 11 4 1 2 10 6.41

. 9bb8 3 5 1 0 107,40

.9437 4 3 3 2 109,42

.9350 b 4 3 1 110.94

.9127 4 3 0 3 115.12

• 9 1 0 2 4 4 2 2 1 1 & f 6 2

. 6730 8 5 2 1 123.86

. 86 1 b 1 4 4 0 126.78

.ebH7 2 3 2 3 128.63

. 83b8 1 b 3 0 134.32

. 82 7 7 7 5 1 2 137.07

, 82 75 1 0 0 4 137.14

.8123 2 6 0 0 142.99

. 6066 b 4 1 3 145.50

. 60M6 3 1 1 4 1 46.40

, 7636 2 2 0 4 158.88

106
Mercury bromate, Hg(Br03)2

Structure

Monoclinic, I2/c (15), Z=4. determined by Dortn [1967], data in terms of the C2/c

b=4.470, c=8.595A, b=107.19'

The structure was who published his

cell with a=18.806.

Lattice parameters

a=18. 222(7), b=4. 470(1), c=8.595(2)A,B=99.59(3)'

Density

(calculated) 6.321 g/cm^

Thermal parameters

Isotropic: HgBr

0(1)

0(2)

0(3)

3.73

2.4

2.4

1.3 4.3

[Dorm, 1967]

[ibid.]

[ibid.]

[ibid.]

Scattering factors

0" [3.3.1A]

BrO[3.3.1B]

Hg'^tCromer and Waber, 1965]

Scale factor

(integrated intensities) 52.50 lO'*

Reference

Cromer, D.T. and J.T. Waber (1965). Acta Cryst.

18, 104. Dorm, E. (1967). Acta Chem. Scand. 21, 2834.

Calculated Pattern (Peak heights)

d (A) / hkl o A = 1.54056 A

8.93 66 2 0 0 9.84

U.(*9 8 4 0 0 19.76

1. 3t 74 1 1 0 20 . 46

7 0 0 2 20.94

14. 10 37 -2 0 2 21.6ii

3.95? 6 0 1 1 22.48

3.581 47 3 1 0 24.84

3 . 376 58 ~4 U 2 26 . -58 3.093 100 "1 11 C. + 28.84

2.994 2 6 0 0 29.82

2.981 33 -3 1 2 31.02

2.854 26 4 0 2 + 31.32

2.801 1

5

O 1 0 01 . 92

2.611 15 3 1 2 34.32

2.490 2 -5 1 2 36.04

2.393 1 -2 1 3 37.56

2.388 1 0 1 3 37.64

2.302 1 6 1 1 39.10

2.273 10 6 0 2 39.62

2.246 22 8 0 0 40.12

2.235 17 0 2 0 + 40.32

2.225 19 7 1 0 40.50

2.208 9 5 1 2 40.84

2. 169 5 2 2 0 41.60

2. 144 5 -2 0 4 42. 12

2. 138 7 -8 0 2 + 42.24

2.119 2 0 0 4 42.64

2.053 3 -4 0 4 44 .08

2.006 3 3 2 1 45. 16

1 .989 8 2 0 4 45.56

1.977 1 0 2 2 45.86

1 .963 6 -2 2 2 46.20

1 . 935 1 -1 1 4 46 . 92

1 .909 2 -3 1 4 47.60

1.887 2 -5 2 1 48.18

1.883 4 -6 0 4 48.28

1 .863 20 7 1 2 + 48.84

1 . 823 3 9 1 0 50.00

1 .806 16 -5 1 4 + 50.48

- 1.797 2 10 0 0 50.76

1.791 2 6 2 0 50.94

1 .776 9 -9 1 2 51.42

1.760 8 4 2 2 + 51 .92

1.749 10 3 1 4 52.26

1.689 2 -7 2 1 + 54.28

1.644 1 -5 2 3 55.88

1.608 1 6 0 4 57.26

1.593 6 6 2 2 + 57.82

1.584 5 8 2 0 58.18

1.547 2 -2 2 4 59.72

107
Mercury bromate, HglBrOj)^ - continued

d (A) / hkl 2e(°)

A = 1.54056 A

1 . 5<+5 2 -8 2 2 59. 82

1 .538 1 0 2 4 60.12

J .531+ 2 11 1 0 60.28

1.521 3 -11 1 2 60.86

1.512 2 -4 2 4 61.26

1 . 1+991 1 -10 0 4 61.84

1 .1+973 1 12 0 0 61.92

1 . 14921 2 -12 0 2 62. 16

1.1+857 3 2 2 4 + 62.46

1 .1+675 1 0 3 1 63.32

1 . 1*1+59 1 3 3 0 64.38

1.1+1+03 1 -6 2 4 64.66

1 .1+31+1+ 1 7 1 4 64.96

1 .1+321+ 1 -2 0 6 65.06

1 .1+071 3 -1 3 2 + 66. 38

1

. 1+038 2 4 2 4 66.56

1 .4001+ 1 10 2 0 66.74

1 . 3825 2 7 2 3 67,72

1 . 3753 2 11 1 2 68. 12

1 . 3686 2 -6 0 6 68 .50

1 .3610 2 2 0 6 68.94

1 . 3592 2 -1 1 6 69.04

1 .3521 3 3 2 69.46

1.3470

}

-8 2 i| 69.76

1 . 31+33 12 0 2 69. 98

1 .3317 1 -12 0 4 70.68

1.3271+ 1 1 6 70.94

1.3181 1 0 3 3 71.52

1 .2886

J 7 3 0 + 73.42

1 . 2790 -7 1 6 74.06

1 . 2700 10 0 4 74.68

1 . 21+50 -10 2 4 76.44

1.21+09 -12 2 2 76.74

1.2105 -13 1 4 79. 04

1 . 2092 -9 1 6 79. 14

1 .2059 7 3 2 79.40

1 . 1895 1 -5 3 4 80.72

1.1805 -9 3 2 81 .46

1 . 1774

J -8 3 3 81.72

1 . 1751 14 0 2 81.92

1 .1725 3 3 4 82. 14

1 .1671 -6 2 6 82 . 60

1 .1595 11 1 4 83.26

1 . 1570 15 1 0 83.48

1 . 1441 -12 2 4 84.64

1.1041 1 10 2 4 88.48

Calculated Pattern (Integrated)

d (A) /

A = 1.54056 A

8.98 49 2 0 0 9.84

4.49 8 4 0 0 19.75

4.34 O t 1 1 0 on tic 4.24 6 0 0 2 20.95

4.11 36 -2 0 2 21.63

3.954 6 0 1 1 22.47

3.607 1 2 0 2 24.66

3.582 3 1 0

O /I Q "J 3.376 56 -4 0 2 26.38

3.094 100 -1 1 2 28.83

3.089 8 -4 1 1 28.88

2.994 2 6 0 0 29.81

Do -3 1 2 2.860 4 4 1 1 31.25

2.854 23 4 0 2 31.32

2.801 16 5 1 0 31.93

2.610 16 3 1 2 34.33

2.490 oc. -5 1 2 jO • U H 2.393 1 -2 1 3 37.55

2.388 1 0 1 3 37.64

2.303 1 6 1 1 39.09

2.273 11 6 0 2 39.61

iC • < 4- D e:4 8 0 0 40.12

2.235 15 0 2 0 40.32

2.231 1 2 1 3 40.39

2.226 19 7 1 0 40.49

2.208 9 5 1 2 40.83

5 2 2 0 41.61

2. 143 6 -2 0 4 42.12

2. 137 4 -8 0 2 42.25

2. 135 4 1 2 1 42.30

2.119 2 0 0 4 42.64

2 . 053 (1'4 -4 0 4 2.010 1 -6 1 3 45.06

2.006 3 3 2 1 45. 17

1.989 9 2 0 4 45.56

1.977 1 0 2 2 45.86

1 . ^ D O QO -2 2 2

II C O 1 4 b . 11

1

1 .^35 1 -1 1 4 46.92

1.909 3 -3 1 4 47.60

1.891 1 8 1 1 48.08

1 .888 2 -5 2 1 48. 16

1 • O O 4^ 4 -6 0 4 48.27

1 .864 13 -4 2 2 48.83

1 .863 13 7 1 2 48. "35

1 .823 3 9 1 0 50.01

1.806 19 -5 1 4 50.48

1 .804 2 4 0 4 50-56

1.797 2 10 0 0 50.7 7

1 .791 2 6 2 0 50.94

108
Mercury bromate, HgfBrOj)^ - continued

o a (A)

r1 hkl

A = 1.54056 A

1 .775 11 -9 1 2 51.43

1 .763 2 -10 0 2 51.81

1 .762 2 -1 2 3 51 . 84

1 .760 8 4 2 2 51 .92

1 .749 12 3 1 4 52.27

1 . 689 2 -7 2 1 54. 27

1.6Sa 1 -8 0 4 54. 30

1.659 1 -7 1 4 55.33

1 .644 1 -5 2 3 55. 89

1.608 1 6 0 4 57.25

1.594 5 6 2 2 57. 80

1 .593 3 5 1 4 57.83

1.584 6 8 2 0 58. 19

1 .547 3 -2 2 4 59.72

1 . 545 1 -8 2 2 59.82

1.538 2 0 2 4 60.13

1 .534 2 11 1 0 60 .28

1.521 4 -11 1 2 60.87

1.512 2 -4 2 4 61.26

1.4991 1 -10 0 4 61.84

1.4972 1 12 0 0 61 . 92

1 .4920 3 -12 0 2 62. 17

1 .4860 3 2 2 4 62 .44

1.4849 2 1 3 0 62.50

1.4675 1 0 3 1 63.32

1.4459 1 3 3 0 64.38

1 .4405 1 -6 2 4 64.65

1.4346 1 7 1 4 64 . 95

1.4324 1 -2 0 6 65.06

1.4074 3 -1 3 2 66. 36

1 .4070 1 -4 3 1 66. 39

1 .4037 1 4 2 4 66. 57

1.4003 1 10 2 0 66. 74

1 . 3856 1 -3 3 2 67. 55

1.3842 1 -10 2 2 67.62

1.3824 1 7 2 3 67.72

1 .3752 3 11 1 2 68. 13

1 .3685 2 -6 0 6 68.51

1 . 3610 2 2 0 6 68.94

1 . 3593 2 -1 1 6 69, 04

1.3519 1 3 3 2 69. 47

1.3470 1 -8 2 4 69.76

1 .3431 1 12 0 2 69.99

1.3313 1 -12 0 4 70.67

1 .3274 3 1 1 6 70.94

1 .3179 1 0 3 3 71.53

1.3052 1 6 2 4 72.34

1,2896 1 2 3 3 73.35

1.2886 1 7 3 0 73.42

1.2792 1 -7 1 6 74,05

/ hkl

X = I.54U56 A

1 O Q Q d. 10 0 4

1 ^ fi c n

1 -10 2 4

1 5 (1 n Q 2 -12 2 2

1 51 nil o -13 1 4 7Q . n tl

1 •2091 2 -9 1 6 79. 15

J. • c u r> i J. 7 3 2 7Q tl

1 1 Q 1 -5 3 4 an0 u • 70/ c

1 1 Q n ti 1 -9 3 2010 i •tiH 7f

1 1 "7 7 1 -8 3 3G 1 7 1.1751 1 14 0 2 81.91

1 1 7 O 1 t 1 r C !> 1 •J •J 14 ft ^ 1 1. 1671 1 -6 2 6 82.60

1.1624 1 2 2 6 83.01

1 .1594 1 11 1 4 83.27

1.1570 2 15 1 0 33.43

1.1441 1 -12 2 4 84.64

1.1041 1 10 2 4 88.43

109
Mercury bromide, HgBr^

Structure

Orthorhombic , Bb2ni (36), Z=4, The structure was determined by Verweel and Bijvoet [1931] and by

Braekken [1932].

Lattice parameters

a=6. 812(1), b=12. 470(1), c=4.633(l)A, [Braekken

1932]

Density

(calculated) 6.082 g/cmS

Thermal parameters

1 Isotropic: overall B=1.5

Atomicpositions

Braekken [1932]

Scattering factors

Hgo, BrO [3. 3. IB]

Scale factors

(integrated intensities) 19.63 x lO'*

Additional patterns

1. PDF card 3-327 [Verweel and Bijvoet, 1931]

Reference

Braekken, H. (1932). Z. Krist. 81, 152. Verweel, H.J., and J.M. Bijvoet (1931). Z. Krist.

77, 122.

Calculated Pattern (Peak heights)

d (A) / hkl 2d(°) ^ A - J .o4UoO T

6.23 too 0 2 0 14.20

3,83 1 3 1 0 1 23.20

1 i ^ -V J • 6 o 3 8 5

11 J1i 3.28b 1 n 2 1 0 2 7.12

3.26m 6h 1 2 1 2 7.30

3.116 1 0 4 0 28.62

2.990 1 1 2 2 0 29.66

2.817 5 1 1 3 1 3 1.74

2 . 63& 4 4 2 3 0 3 4.00

2.417 1 0 1 4 1 37.16

2.317 23 0 0 2 3b . B4 2.300 1 2 2 4 0 39.14

2.171 9 0 2 2 4 1.56

2.090 1 8 1 5 1 43.26

2 . D 7 9 8 0 6 0 43.50

2.039 1 5 3 0 1 4 4.40

2.012 1 7 2 5 0 + 45.02

1.936 1 3 3 2 1 4 6,84

1 . 9 3 2 2 1 2 4 8.02

1 . b309 7 2 2 2 + 4 9.76

1.8267 1 1 1 6 1 4 9 . S 8 1.7743 1 2 6 G 5 1.46

1.7397 1 8 2 3 2 52.56

1 . 7066 4 3 4 1 53.66

1 . 702B - 4 4 0 U 53,80

1.6875 7 4 1 0 54.32

1.6429 1 4 2 0 55.92

1 . 6322 5 z 4 2 5 6,32

1 . 6 1 &3 4 1 7 1 56,96

1 . b784 3 3 5 1 58.42

1 . &7t,0 2 4 3 0 58.56

1 . Sb90 4 0 6 0 59.22

1.5471 4 0 6 2 5 9.72

1.5190 7 2 5 2 60.94

1 .495 1 4 1 1 3 62,02

1.4638 3 1 2 3 63,50

1 . 4 5 S 6 5 3 6 1 63.90

1.4439 1 1 8 1 64.48

1 .4162 3 1 3 3 65.90

1 . 4 C B 6 1 2 6 2 66,30

1 .4064 1 4 5 0 66,42

1.3722 1 4 0 2 68,30

1.3637 5 4 1 2 68.78

1.3562 1 1 4 3 69,22

1.3399 1 4 2 2 70.18

1.3030 3 1 9 1 * 72.48

1 .2999 2 5 1 1 72.68

1.293 1 4 0 8 2 73,12

1.2895 3

1 1 5 3 73.36

1.2835 1 1 2 9 0 73.76
Mercury bromide, HgBr^ - continued o d (A) I hkl o A = i. 54056 A

1.2793 2 b 2 1 / 4 . 0 4 1 . 27 7U 2 3 0 3 7 4,20

1.2/02 1 3 1 J 7 4.66 1 . 25n9 2 3 2 3 7 6.02 1 • 2 H 7 U ^ 3 1 7 6 . 3 Li

1.238b 3 3 8 1 7 b ,'i 2 1.2309 2 4 7 0 7 7.48

1.2195 1 1 6 3 7 8.34 1 .

c, 4 \ 7 9.44 1 . 2024 [ 4 5 2 79.66 1 . 1 8bti 1 1 1 0 1 8 1.02 1 . 1 b 1 7 1 3 4 3 8 1.36 1 . 1 S79 5 5 1 + 8 3.40

1.1500 ' 1 7 3 + 8 4.10 1 . 1 4 !i 8 3 9 1 8 4.4b 1 . MS2 4 6 2 8 4.54

1,087 1 4 7 2 9 0.24

1.0755 1 2 1 1 0 + 9 1.48 1 .0669 6 4 Q 9 2.44 1 . 06 39 J 3 1 n 1 92 . /H 1 . 0603 2 3 4 9 3.18 1 . n 1 97 1 1 9 3 98.12 1 . 006 1 1 6 2 2 99.92 1 .0038 2 4 10 0.24 . 9922 u, 3 3 10 1.86

.9878 1 3 8 3 102.48 . 9755 2 1 1 2 + 104.30 . 9690 6 4 2 105.30

.954V 4 1 4 10 7.54

.9496 7 1 1 108.42 . 94S5 5 b 3 109.12 . 9304 1 1 3 1 111.76 . 9297 0 8 4 111.90 . 9 1 &b 1 1 5 + 1 1 4 . b8

.9134 2 1 2 2 114.98

Calculated Pattern (Integrated)

d (A) / hkl

A = 1 .54056A

9fi 0 2 0 14.lv

3.83 1 5 1 0 1 23 . 2U 3.662 1 0 0 J J 2 M • ^ B 3.286 9 2 1 0 27.12

3.264 7 7 1 2 1 27.30 3 . 1 1 H 1 0 4 0 28.61

2.989 1 3 2 2 Q 29.87

2.817 6 4 1 3 1 3 1.74

2.63b 56 2 3 0 34 . UD 2.418 1 4 1 4 1 37.15

2.317 3 1 0 0 2 38.84

2,300 1 4 2 4 0 39.14

2.171 1 3 0 2 2 4 1.55 2 . 0 9 n 2 6 1 b 1 4 3.25

2.07a 1 1 n 6 0 43.51 2 . 0 3 9 2 2 3 0 1 44.39 2 . G 1 2 7 3 1 1 4b . 0 1 2 . C 1 2 1 7 2 5 0 4b . 0 1 1.938 1 9 3 2 1 46.84 1 . ft 9 3 4 2 1 2 48.01 1 . P 3 1 [. 6 2 2 2 49.76 1 . 8306 3 3 3 1 49.77 1 .8266 1 1 1 6 1 4 9.68 1 .7741 1 2 6 0 5 1.47 1 .7 396 28 2 3 2 52.56 1 .7064 6 3 4 1 53.67

1.7030 2 4 0 0 53.78

1.6873 1 0 4 1 0 5 4.32 1 .6428 2 4 2 0 55.92 1 .6320 9 2 4 2 56.33

1.6153 7 1 7 1 56.96 1 .5786 4 3 5 1 58.41

1.5759 1 4 3 0 58.52 1 .5588 7 0 8 0 59.23 1 .5470 7 0 6 2 59.73

1.5191 1 2 2 5 2 60.94

1.506 1 1 1 0 3 6 1.52 1 . 49b3 6 1 1 3 62.02 1 .4640 1 2 3 63.49 1 .4555 9 3 6 1 6 3.91 1 .4438 2 1 8 1 64.49

1.4160 6 1 3 3 65.91

1.4085 1 2 6 2 66.31 1 .4064 1 4 5 0 66.42

1.3721 2 4 0 2 68.30

1.3639 9 4 1 2 68.77

1.356 1 2 1 4 3 69.22 1 .3400 2 4 2 2 70.17

1.3173 1 4 6 0 7 1.57

1.3030 1 4 3 2 72.48

111
Mercury bromide, HgBr. - continued

t1U IA\ 7 hkl

A = 1.54056 A

1 • 3 0 ? 9 1 9 1 7 2.48

1 . 2999 2 b 1 1 7 2.68

1 . 2932 6 0 8 2 7 3.11

1 .2893 4 1 5 3 7 3.3a

1 . 2 8 3M 1 2 9 0 73.76

1 ,2792 2 b 2 1 7 4 . U b

1 . 2 7 7 U 4 3 0 3 7 4.20

1 .2703 1 3 1 3 7 4.6b

1 . 2 b 1 C 4 3 2 3 7 6.01

1 . 2M69 6 b 3 1 76.31

1 .2383 6 3 B 1 7 6.93

1.2310 4 4 7 0 7 7.47

1 • 2 1 9 B 2 1 6 7 8.34

i . / u b

"

2 b 4 1 7 9 . 4 M

1 .2022 1 4 b 2 79.69

1 a 1 8 S 8 2 1 1 0 1 8 1 • U 2

1 . 1 8 1 7 2 3 4 3 8 1.36

1 . 1 7 1 0 1 2 1 0 0 8 2.27

1 . 1 5 p 3 2 0 0 4 83.37

1 . 1 b7 7 3 b b 1 83.42

1 . 1 S 0 1 2 1 7 3 8 4.09

1.14 9 8 1 H 8 U 8 4.12

1 . 'l 4 6 0 1 3 9 1 8 4.47

1 . 1 4b

1

1 4 6 2 84 . bb

1.1388 1 G 2 4 ab . 1 3

1.13 6 6 1 3 b 3 ft b . 3 2

1 . 12 2 6 1 2 9 2 8 6 . £) b 1.117 0 1 6 2 0 8 7.20

1 .10 6 4 1 b 6 1 8 8.24

1 . C. 8 A D 3 3 6 3 90.14

1 • Ci 8 7 0 H M 7 2 9 Q . 2 4

1 4 C 0 7 0 2 1 1 1 1 9 0.24

1 . r: 8 0 0 1 2 2 4 9 1 .00

1 . 0 7 b 6 2 2 1 1 0 9 1.47

1 .0748 1 M 9 0 9 1 . b6

1 . 0668 2 6 H 0 9 2.4b

1 . 0638 2 3 1 0 1 9 2.78

1 . 0603 H 2 3 4 9 3.18

1 . C 4 b 0 2 1 0 2 9 4.97

1 . L 3 4 H J 2 4 4 96.25

1 . C 2 V 9 4 8 2 96 . o2

1 .0197 1 9 3 9 8.12

1 .0183 b 1 3 9 8.31

1.0117 0 6 4 99.16

1 .0082 b 2 3 9 9.64

1 .006 1 2 6 2 2 99.92

1 .0038 2 2 b 100.^3

1 .0029 11 1 2 1 100.36

. 99? 1 3 b 3 3 1 0 1 . B6 .9878 3 3 8 3 102.46

d (A) I hkl 2d(°)

A = 1.54056 A

.9756 4 2 1 1 2 1 n 4 - ? Q

o r n . 7 / S 0 2 4 9 2

\ n a ij i u ~ . J o

. 9709 1 b 4 3 1 n c;. n 1 1 u o . U 1

. 9690 4 6 4 2 1 u a . o LJ

. 960b I 1 1 0 3 106.63

. 9b49 3 4 1 4 10 7.54

, 9 b 0 8 1 b 9 1 10 8.22

. 9496 3 7 1 1 10 8.42

. 94b4 2 b b 3 10 9.13

. 93n5 1 1 1 3 1 1 1 1 . /b

. 9297 2 0 8 4 111.90

. 9258 1 3 1 2 1 I 12.60

.9157 1 1 1 b 1 1 4 . b 4

. 9 1 S 3 1 6 6 2 114.61

.9134 1 2 12 2 1 14.98

.9083 1 1 2 5 1 15.99

. 9057 1 1 1 1 3 116.52

. 9022 1 5 1 0 1 1 17.24

. 8965 1 1 3 b 118.4b

. 8922 1 3 1 0 3 1 19.40

. 8907 1 0 1 4 D 119.72

112
Mercury phthalate, CgH^CCOOHg)^

Structure

Monoclinic, I2/c (15), 1=8. The structure was determined by Lindh [1967], who published data

in terms of the C2/c cell with a=26.33,b=6.254,

0=12.90, 3=116.94°.

Lattice parameters

a=23.49(2), b=6. 254(2), c=12.90(l)A, B=92.36°

Density

(calculated) 3.966 g/cm^

Ttiermal parameters

Isotropic: 0(1) 5.2,0(2) 5.9,0(3) 5.6,0(4) 7.6,

C(l) 3.2, C(2) 4.5, C(3) 6.2,C(4) 5.3,C(5) 1.6,

C(6) 5.3, C(7) 4.7, C(8) 3.6 [Lindh, 1967]

Hg(l) 4.44, Hg(2) 4.50

Scattering factors

CO, 0° [Hanson et al . , 1964]

HgO [Cromer and Waber,1965], corrected for dispersion using Af '=-4.8, Af "=7.04 [Cromer, 1965]

Scale factor

(integrated intensities) 617.4 x 10'+

Reference

Cromer, D.T. (1965). Acta Cryst. 18, 17. Cromer, D.T. and J.T. Waber (1965). Acta Cryst.

18, 104. Hanson, H. P., F. Herman, J.D. Lea, and S. Skillman

(1964). Acta Cryst. 17, 1040. Lindh, B. (1967). Acta Chem. Scand. 21, 2743.

Calculated Pattern (Peak heights)

f

/ A = 1.54056 A

11.72 100 2 0 0 7.54

15 1 1 0 14.66

5.75 1 -2 0 2 15.40

5.63 1

6

0 1 1 15.74

5.56 2 2 0 2 15.94

5.11 1

5

-2 1 1 17.34

5.04 1 2 1 1 17.58

4.43 9 -1 1 2 + 20.02

4.38 4 1 1 2 20.24

4.25 7 4 0 2 20 . 88

4.10 2 -4 1 1 21.66

3. R44 2

3 1 2 23.12

3.754 2

5 1 0 23.68

3.542 2

0 1 3 25.12

J . H C. C ]^ -2 1 3

3.405 1 -6 0 2 26.14

3.359 5

2 1 3 26.52

3.285 8 6 0 2 + 27.12

3.238 \ -6 1 1 27c 1 ». S?^ c 3.197 5 5 1 2 ^ f . 0 0 3.188 i| 6 1 1 27.96

3.079 2 -4 1 3 + 28.98

3.017 4 -1 2 1 + 29.53

2.988 7 4 1 3 29 • 3R

1X 7 1 0 ^ u . c c

2c .. RRR ~ J _J -1 1 4 X . J u 2.841 2 -3 2 1 31 .46

2.313 2

0 2 2 31.78

2 . 776 2

4 0 4 32.22

t| 4 2 0 ^? HP

2 . 748 2 -2 2 2 32.56

2.723 2 -7 1 2 32.86

2.671 2 -6 1 3 33.52

2 3 1 4

. 0 0 u 8 0 2

2 . 62

1

-8 1 1 J"^U^ .. X1 30 2.582 3 6 1 3 2.539 2 -6 0 4 + 35.32

?C .. uH U'T 0

6 2 0 J 0 • f D

c: . ^ U 0

1X 5 1 4 Of* 0^

1X 3 2 3 3 f • Od. 2.347 1 10 0 0 2.303 1 -6 2 2 39.08

2.299 1 -B 1 3 39. 16

2.249 1 -5 2 3 40.06

2.244 2

0 2 4 40.16

2.216 4 -8 0 4 + 40.68

2.204 1 5 2 3 40.92

2.180 2 -10 1 1 41.38

2. 140 1 8 2 0 42.20

113
Mercury phthalate, CgH^fCOOHg)^ - continued

o d(A) / d (A) / hkl

A = 1.54056 A A = 1.54056 A

2.128 -2 0 6 1+2.1+1+ ?.B'+2 2 -3 2 1 31.1+5 2.117 1 2 1+ 1+2. 68 2.913 3 0 2 2 31.78

2. ni+3 -7 2 3 + '+'+.30 P. 776 3 1+ 0 1+ 32.21

1 . 985 -3 1 6 1+5.66 2.760 5 1+ 2 0 32.1+2

1 . 91+6 -1+ 3 1 1+6.61+ 2.71+7 p C.

1 . 936 -10 0 1+ 1+6.90 2.721+ 2 -7 1 2 32.85

1 . B9t -12 0 2 1+8.00 2.671 3 -6 1 3 33.52

1 Q^C 1 • n / D 0 3 3 1+8 • 50 2.658 2 3 1 1+ 33.69

1 .857

\

-2 3 3 + 1+9.00 2.630 1 8 0 2 34.07

1 . 826 -6 3 1 1+9.90 2.621 \ -8 ]^ ]^ 31+ . 1 8 1.817 8 1 5 50.18 2.532 1+ 6 1 3 34.71

1 .787 10 2 2 51.08 2 .51+0 1 5 2 1 35.31

2.539 2 -6 0 1+ 35.32

2.520 1 -1 2 3 35.59

C . '+ 1+ J

•7 6 2 0 jb . / b

2.1+06 1 5 1 i| 37. 34

Calculated Pattern (Integrated) 2 . 389 2 3 2 3 37. 62

2 . 31+7 1 1 0 0 0 38. 31

o d (A) I 2.301+ 1 -6 2 2 39 . 07

A = 1.54056 A 2.298 2 -8 1 3 39.17

11 .71+ 100 2 0 0 7.53 2.21+9 1 -5 2 3 40.06

17 1 1 0 l'+.65 2.21+1+ 2 0 2 1+ 40.15

5.75 1 -2 0 2 15.1+0 2,219 2 -7 1 1+ 40.63

5.63 18 0 1 1 15.71+ 2.216 2 -2 2 1+ 40.68

5.55 2 2 0 2 15.95 2.216 3 -8 0 1+ 40 . 69

5.11 18 -2 1 1 17. 31+ 2.204 2 5 2 3 40 . 92

5.ni+ 1 2 1 1 17.59 2. 180 .2 -10 1 1 41.38

i+.'+3 9 -1 1 2 20.02 2.11+0 1 8 2 0 42.20

1 -1+ 0 2 20.02 2. 129 2 -2 0 6 42.43

i+,38 5 1 1 2 20.23 2.116 1 -1+ 2 1+ 42. 69

'.25 8 1+ 0 2 20.87 2.01+5 2 -1+ 0 6 44.26

U.IO 3 -1+ 1 1 21.67 2.01+3 2 -7 2 3 44.31

3.8t6 3 3 1 2 23. 11 2.031 1 -1 1 6 44.58

3.751+ 3 5 1 0 23.63 2.020 1 11 1 0 44 . 84

3.51+1 3 0 1 3 25.13 1 • 985 1 -3 1 6 45.66

3.1+23 1 -2 1 3 26.01 1 .91+6 1 -1+ 3 1 46. 64

3.407 1 -6 0 2 26.13 1.936 1 -10 0 1+ 46.90

3.359 6 2 1 3 26.52 1.891+ 1 -12 0 2 48.01

3.292 2 -5 1 2 27.07 1.876 2 0 3 3 48.50

3.281+ 10 6 0 2 27.13 1 . 853 1 -12 1 1 48.98

3.21+0 1 -6 1 1 27.51 1 .857 2 -2 3 3 49. 01

3. 198 7 5 1 2 27.87 1.826 2 -6 3 1 49.89

3. 185 1 6 1 1 27.99 1 .816 1 8 1 5 50. 19

3.079 3

-1+ 1 3 28.98 1.787 1 10 2 2 51.08

3.075 1 2 0 1+ 29.01 1.71+2 1 2 2 6 52.48

3.022 2 2 2 C 29.51+ 1.710 1 -1+ 1 7 53.54

3.017 1+ -1 2 1 29.58 1.700 1 8 0 6 53.88

2.987 9 1+ 1 3 29.89 1 .690 1 -8 3 1 54.23

2.955 1 7 1 0 30.22 1 .679 1 1+ 2 6 54.60

2.856 1 -1 1 1+ 31.29 i.et+i 1 10 1 5 55.98

114
Molybdenum arsenide, Mo^ASj

Structure

Monoclinic, I2/m (12), Z=4. The structure was determined by Jensen et al . [1966].

Lattice parameters

a =11.197(2), b = 3.2350(4), c=9.643(l)|,

e = 100.57(2)° (published value: b = 3.2349A,

[ibid.]

Density

(calculated) 8.058 g/cm^

Thermal parameters

Isotropic [Jensen et al., 1966]

Scattering factors

As°, MqO [3.3. 1A]

Scale factors

(integrated intensities) 6.441 x 10"*

Reference

Jensen, P., A. Kjekshus, and T. Skansen (1966), Acta Chem. Scand. 20, 1003.

Calculated Pattern (Peak heights)

o d (A) / hkl 2 8(1 ^o A = 1.54056 A

7 . 9t 5 - 1 0 1 11,14

6 ,60 6 1 0 1 13,40

c n ? t b u b 1 2 0 0 16,10

M , 74 1 1 4 0 0 2 18,70

3,654 1 0 - 3 0 1 24,34

3,30S 1 2 0 2 26,96

3,227 9 3 0 1 27,62

^ 1 O "T J , 1 T / Q - 1 0 3 2 7,88

3.062 20 0 1 1 29,14

2,75 1 38 4 0 0 32.52

2 . 7M6 39 -2 1 1 32.58

2,660 77 - 1 1 2 33.66

L tX t C n on f u1 nu -3 0 3 3 3.84

2,6 11 34 2 1 1 34.32

2,538 96 1 1 2 35.34

2,370 3 0 0 4 37.94

2,338 50 -2 0 4 38,48

2,261 3 4 0 1 3 3 9,84

2.237 1 26 -5 0 1 40,28

2 . 2026 35 3 0 3 40,94

2 . 1 9MM 54 -2 1 3 4 1,10

2,1101 33 -4 1 1 42,82

7 n A, n 7 1 n n I u u 3 1 2 * 4 3.90

2,0002 2 2 1 3 45,30

I ,98HM 27 - 4 0 4 * 45,68

1 ,9325 12 - 1 1 4 46.98

1,8711 3 -4 1 3 48.62

1 , O J *T J

7 6 0 0 4 9,66

1,8267 6 -3 0 5 + 49,88

1.8213 4 5 1 0 50,04

1,8 138 I 6 1 0 5 50,26

I ,7925 64 -5 1 2 50.90

1 ,668^ 2 5 0 3 55.00

1 ,6521 6 4 0 4 55,58

1 , 6HM0 5 4 1 3 55,88

1 .6M02 8 -2 1 5 56,02

1 ,6359 1 1 0 1 5 56,18

1 .6174 i 1 0 2 0 5 6,88

1 .6009 7 3 1 4 57,52

1.5984 9 -2 0 6 + 57,62

1 ,5799 2 0 0 6 58,36

1.5711 5 3 0 5 58,72

1 .5518 2 2 2 0 59,52

1 .5308 1 0 2 2 60,42

1.5268 3 -6 1 3 60.64

1 .5154 2 -4 1 5 6 1.10

1 ,5074 1 7 0 1 6 1,46

1 ,5043 2 2 1 5 61 .60

1,4793 1 -3 2 1 62.76

1 , 4495 4 2 0 6 64,20

115
Molybdenum arsenide, Mo^ASj - continued

d (A) /

A = 1.54056 4

1 , MM59 3 3 2 1 64,38

1 , M M 3 1 c - 1 2 3 64,52

1 , M384 1 0 - 1 1 6 64,76

1 .4206 J -7 1 2 65,66

1.3945 s 4 2 0 67,06

1.3912 3 -8 0 2 6 7,24

1 . 3800 ~f -3 2 3 + 6 7,86

1 , 376 1 7 8 0 0 6 8,08

1 , 3409 c3 6 1 3 7 0,12

1,3370 8 -7 0 5 + 70,36

1 , 3300 I J -2 2 4 7 0,78

1 , 3232 1 -6 0 6 7 1,20

1.3219 \ 5 0 5 7 1,28

1 ,3175 4 1 5 7 1,56

1.3149 5 1 0 7 + 7 1,72

1,3108 Lo -5 2 1 7 1,98

1 ,3039 7f 3 2 3 7 2,42

1 ,2729 8 5 2 1 + 74,48

1,2613 -5 0 7 75,28

1 . 2539 7 -4 2 4 75,80

1 ,2506 0 1 7 7 6,04

1 , 2282 7 8 1 1 77,68

1.2177 6 -4 1 7 + 7 8,48

1.2133 3 6 2 0 7 8,82

1.2110 3 -3 2 5 + 79,00

1.207 1 1 2 5 7 9 , 3o

1 . 1856 1\ 9 0 1 8 1,04

1.16 13 1 5 2 3 83,10

1.1559 2 4 2 4 8 3,58

1,1525 Z -7 1 6 83,88

1.14 6 1 -8 1 5 8 4,46

1 . 14 3 9 J 9 1 0 8 4,66

1,1369 M -2 2 6 + 85,30

1,1348 6 1 5 85,50

1 . 1303 1 0 2 6 85,92

1,1267 5 - 1 1 8 + 8 6,26

1.1248 -6 1 7 8 6,44

1.1196 3 -3 1 8 86,94

1.118 4 £. - 1 0 0 2 8 7,06

1.112 3

4 8 1 3 87,66

1,1073 1 -9 1 4 88,16

1.1051 1 8 0 4 88,38

1 ,0884 1 1 1 8 90,10

1 .0796 2 2 2 6 9 1,04

1 ,0766 ? - 1 0 0 4 9 1,36

1,0712 3 4 1 7 9 1.96

1 .070 1 2 -5 1 8 92,08

1,0672 2 - I 0 9 92.40

1 ,0656 1 -3 0 9 92,58

1 , 0560 3 - 1 0 1 1 93.68

d (A) / hkl 2e(v 0 A = 1.54056 A

1 ,0508 2 -

1

3 2 9 4,28

1.0479 3 8 2 0 + 94,62

1 .0451 3 - 1 0 1 3 94,96

1.0426 3 1 3 2 95,26

1 ,0304 u - 7 2 5 96,76

1,0234 1 - 6 2 6 97,64

1,0222 1 4 0 8 97,80

1 ,0205 4 1 2 7 + 98,02

1,0 172 4 3 1 8 9 8,44

1.0143 3 -2 3 3 + 98 , 82

1,0128 2 -9 1 6 9 9,02

1 ,0055 1 -4 3 1 100,00

1 ,0038 1 -9 0 7 100,24

1 ,000 1 4 3 3 2 10 0,74

.9947 3 -5 2 7 10 1,50

, 973 1 3 -9 2 3 10 4,66

, 9642 6 -5 3 2 + 106,04

,9597 1 6 1 7 106,76

, 9564 2 I 9 10 7,30

.9514 9 0 5 108,12

,9459 1 - 1 1 1 4 10 9,04

,9440 1 7 0 7 10 9,36

.9374 1 0 3 5 1 10,52

, 9307 3 3 4 111,72

.9214 6 0 a 113,44

,9199 1 _ 1 2 2 113,72

.9125 1 8 2 4 + 115,16

. 9072 1 1 0 3 + 116,22

. 9044 - 6 2 8 1 16,80

. 8962 ! - 1 0 2 4 118,52

. 8953 - 1 3 6 118,72

. 893 1 -12 1 1 1 19,20

.8916 - 1 2 1 3 1 19,52

,8910 -7 3 2 + 119,66

. 8899 -3 2 9 + 119,90

116
Molybdenum arsenide, lHo^ks^ - continued

Calculated Pattern (Integrated) o d (A) I hkl 0 A = 1.54056 A 7 . 3 - 1 0 1 11.11

6.61 5 1 0 1 13.39 t t n 11 n t u 2 0 Q 1 6 t 0 9 7H0 1 2 0 0 2 18.71

3.655 9 -3 0 1 21.33 3 . 30M 1 2 0 2 26.96 3 , 228 8 3 0 1 27.61

3.197 9 —

J

U

J 3.062 1 8 0 1 1 ?9 . 1 1 2.752 31 10 0 32.51

2.7M6 1 8 -2 1 1 32.59

2,660 72 - 1 1 2 33.66 7 A ti 3 J - 3 0 3 3 3.81

2.611 33 2 1 1 31.32

2.537 I 00 1 1 2 3 5.35

2.370 3 0 0 1 37.91

2.338 52 -2 0 1 38.17 c , Z bU ^ L. J O n I 2.2367 26 -5 0 1 10.29

2. 2028 33 3 0 3 10.91 2 . 1 916 50 -2 1 3 11.10

2. 1097 36 -1 1 I 12.83

2.0627 3 2

ti \ aL

M

J . o 6 2.0609 90 3 1 2 13.90

2.0007 1 2 1 3 15.29

1.9889 1 1 1 I 15.57 1 .9852 2 -5 0 3 15.66 1 ,9818 z /

•>" uTnuun 1 3 . O / 1.9321 I 3 -I 1 1 16.98

1.8713 3 -1 1 3 18.61

1.8316 7 6 0 0 19.65 1 . 8275 2 -6 0 2 19.86 1 .8265 a"1 J u o 1 9 . 8 9 1 .8200 2 5 1 0 50.08

1.8135 1 8 1 0 5 50.27 1 . 7925 72 -5 1 2 50.90

1.6681 3 5 0 3 51.99 1 , 652 1 7 H 0 H 5 5.58 1 .6111 5 1 1 3 55.88 1 ,6101 6 -2 1 5 56.01 1 .6357 1 0 0 1 5 56.19

1,6175 37 0 2 0 56.88

1,6011 6 3 1 1 57.51 1 ,5991 3 -7 0 1 57.58 1 .5983 6 -2 0 6 57.62 1 .5799 2 0 0 6 58.36 1 .5709 6 3 0 6 58.73

1.5519 2 2 2 0 59.52 1 .5308 1 0 2 2 60.12 1 .5258 1 -6 1 3 60.61

d (A) / hkl

A = 1.54056

A

1.5 153 2 -1 1 5 L \ in I .507 3 1 7 0 1 1,5012 2 2 1 5 6 1.60

1.179 1 1 -3 2 1 6 2.77

1.1197 5 2 0 6 61.19

1.116 1 1 3 2 1 ft " • J / 1.1133 1 - 1 2 3 • S 1 1 .1381 1 3 - 1 1 6 6 " • / o 1,12 10 1 -7 1 2 o o * O 3 1,1012 1 -3 1 6 66.51 1 ,3911 6 1 2 0 6 7.06

1.3915 1 -8 0 2 6 7.22 1 , 3801 6 2 3 6 7.85 1 , 3791 1 1 1 6 6 7.89

1.3759 5 8 0 0 68.09 1 ,3110 7 6 1 3 7 0.12 1 , 3368 6 -7 0 5 7 0.37 1 . 3368 2 6 0 1 7 0.37 1 , 3302 1 3 -2 2 1 7 0.77

1,3299 6 -6 1 5 70.79 1 , 3232 1 -6 0 6 7 1 - 7 n 1.3217 1 5 0 5 7 I . J U 1.3175 2 1 1 5 1,3151 3 1 0 7 7 1 7 1 7 1 . / 1 1,3119 3 7 0 3 7 1.72

1,3107 7 -5 2 1 / 1 • 7 y 1 , 3038 9 3 2 3 7 7 U 1 1 . 2730 1 1 nu 6 7 (4 *i 7 1 , 2728 1 0 5 2 1 7 M • M 8 1.2613 5 -5 0 7 7S • 28 1 . 256 1 1 3 1 6 7 5 t 6 M 1 , 2539 9 -1 2 1 7 ^ - ft 1 1 ,2192 1 0 11 / 7 6 t 1 M 1 ,2123 1 -9 0 1 7 6 • 6 1 . 228 1 1 0 8 1 1 77.69

1.2183 5 -9 0 3 1,2176 6 -1 1 7 1.2133 3 6 c 0 7 8 • 8 2 1.2112 1 -6 2 2 7 Q Q Q 1,2109 2 -3 2 5 79.00

1,207 1 7 1 2 5 7/ 9~ .• J

nu 1.1857 1 9 0 1 1.16 13 1 5 2 3

fl "1 in 1.1558 3 1 2 1 R 3 t 5 9 1 . 15 2 5 2 -7 1 6 83.88

1,116 1 7 -8 1 5 84. S6 1.1110 3 9 I 0 8M .65

1,1373 2 -7 2 1 85.27

1.1369 3 -2 2 6 85 • 30 1.1319 8 6 1 5 P5 . H9

117
Molybdenum arsenide, Mo^ASj - continued

d(A) / hkl

1.1302 1 0 2 P5 , 93

1.1269 3 3 2 5 86.24

1,1266 5 - 1 1 8 86.27

1 , 1 262 1 • 9 Q

C3 86.31

1 , 1 2 H 9 is. t1 7 86.43

1,1197 4 • J

11 B 8 6.94

1.1184 1 - 1 0 0 2 87.06

1.1123 6 8 I 3 87.66

1,1073 1 " 9 I u*t 88.15

1,10 5 1 c 8

nU 8 8.37

1 ,0907 1 _" io

n

U

Qo 89.86

1.0884 2 1 1 8 90. 10

1 ,0795 3 2 2 6 9 1.04

1,0766 1 • i u Q if 9 1.36

1.0713 (4 if \ 7 9 1.95

1 .0700 3 _ ^ g 92.09

1 .0672 1 -1 0 9 92.40

1.0655 1 -3 0 9 92.59

1 .0569 4 " I u

11 1 93.68

1 ,0508 2 1 3

o

£ 94.29

1,0480 4

oo 2 Q 94.61

1,0476 1 2 3 1 94,66

1 ,045 1 3 - 1 0 1 3 94.96

1 ,0427 4

11 3 £ 95 . 25

1 ,0305 2 C3 96.75

1 ,0304 1 6

•> 4 96.75

1 .0242 1 -6 2 6 97.55

1 ,0223 1 H 0 8 97.78

1 ,0205 2 D 3 98.01

1 ,0204 C 1

£. / 9 8.03

1 .0203 2 7 3 98.04

1.0172 3 3 I 8 98.45

1,0168 2 I 0 1 1 98.49

1,0143 3 • 2 3 3 98.83

1,0142 11 * 6

11 98.84

1,0128 2

11 6 99.02

1 ,0055 2 3 I

1 00.01

1 ,0039 1 -9 0 7 100.23

1 ,000 1 6 3

•J J 2 100.75

a 9 9 6 8 11

1\ 9 100.93

, 9946 4 71 101.51

,9843 1 —" 11 3 103.00

. 9731 5 -9 2 3 104.66

. 9642 3 -2 0 0 106.04

. 9642 8 -5 3 2 106.05

.9597 2 6 1 7 106.76

. 9564 3 2 1 9 107.30

. 9563 1 9 2 1 107,32

.9513 2 9 0 5 108. 13 ,9460 1 - 1 1 1 4 109.04

O d (A) / hkl 0 A = 1.54056 A

.944 1 2 y Q y 109.36

.9382 1 -2 3 5 110.37

. 9373 1 0 3 5 110.53

. 9307 1 J

u*T 111.72

. 9242 1 * 9 2 1 12.91

,9217 1 ** 3

11 1 13.39

,9213 1 6 0 8 113.46

,9199 2 -10 2 2 1 13.72

,9132 1 Q 1 n 115.01

,9125 2 g 2 14 115.16

,9073 2 1 1 0 3 116.21

, 9068 2 2 0 1 0 116.31

,9043 1 -6 2 8 116.81

, 8984 1 [

1 n 1 1 8.05

, 8962 2 - 1 0 2 4 1 18.51

,8952 3 -

1

3 6 118.73

, 8934 1 -12 I 1 119.13

,8917 1 -12 I 3 119.49

,8910 1 -7 3 2 1 19.66

, 8908 1 - 1 2 9 119.70

, 8899 1 - 1 1 1 6 1

1 9.90

,8898 1 -3 2 9 119.92

118
Nickel bromide, NiBr^

Structure

Hexagonal, R3m (166), 1=3, isostructural with

cadmium chloride. The structure was determined

by Ketelaar [1934].

Lattice parameters

a= 3.72(1), c= 18.34(4)A [ibid.]

Density

(calculated) 4.945 g/cm3

Thermal parameters

Isotropic; overall B= 2.0

Polymorphism

Ketelaar [1934] described an alternate hexagonal form which had a smaller cell and a struc- ture like the form of CdBr2 discussed by Bij- voet and Nieuwenl<amp [1933].

Scattering factors

Ni2+ [3.3.1A]

Br' [Cromer and Waber, 1965]

Scale factors

(integrated intensities) 6.079 x 10"*

Additional patterns

1. PDF card 3-0580 [Ketelaar, 1934]

Reference

Bijvoet, J.M. and W. Nieuwenkamp (1933). Z. Krist.

86, 466. Cromer, D.T. and J.T. Waber (1965). Acta Cryst.

18, 104. Ketelaar, J. A. A. (1934). Z. Krist. 88, 26.

Calculated Pattern (Peak heights)

d (A) / hkl ' o A = 1.54056 A 6,11 HiS 0 0 3 1 H . He

3. 1 e 1 3 1 0 1 28.08

3,06 1 2 0 0 6 29.20

3 , OH 33 0 1 2 29.34

2 . feM 1 00 1 0 33.96

2 , '42 2 0 1 5 37,10

2,03 7 1 0 7 44,52

1,87 27 0 1 8 48,70

1,86 3 1 1 1 0 48,88

1,78 5 1 1 3 5 1.26

1,61 1 0 2 1 57,32

1 .S9 3 1 0 1 0 57,80

1 .59 6 1 1 6 57,96

1,59 2 0 2 58,04

I .53 3 0 0 1 2 60,54

1.52 1 0 0 2 4 60,86

1 . 48 3 0 1 1 1 62,68

1.373 1 0 2 7 68,26

1,319 5 2 0 8 7 1.48

1.211 1 0 2 10 79.02

1.208 2 1 2 2 79.24

1.18 1 5 1 1 1 2 8 1.40

1.178 7 2 1 H 81 .68

1.080 1 1 0 1 6 9 1.00

1.076 1 2 8 9 1.42

1,075 2 3 0 0 9 1,56

1.022 1 1 1 1 5 97.84

,93H I 0 2 1 6 111,08

,93 1 1 2 2 0 111.70

.890 1 3 1 2 119,86

.879 1 3 0 1 2 + 122.38

.878 2 1 3 122.72

.835 I 2 1 1 6 134.60

.833 2 3 1 8 1 35,22

.795 1 2 2 1 2 15 1,38

. 79M 1 0 M 151 ,98

119
Nickel bromide, NiBr^ - continued

Calculated Pattern (Integrated)

d (A) I hkl \ /

. o A ~ I

J •D^UD ^dD^f^ A O 6.11 35 0 0 3 1 H . H 8 3.18 1 2 1 0 1 28,08

3.06 1 0 0 0 6 29,19

3, OH 30 0 1 2 29 , 3M 2.64 1 00 1 0 "1 33,96

2,M2 2 0 1 5 37,09

2.03 8 1 0 7 44,52

1.87 29 0 1 8 M8 , 70

I .86 30 1 1 0 4 8,89

1 ,78 6 1 1 3 5 1.26

1.61 1 0 2 1 57.33

1.59 3 1 0 1 0 57.79

1.59 6 1 1 6 57.96

1 .59 3 2 0 2 5 8.04

1 .53 0 0 1 2 60.53

1 .52 1 3 0 2 4 6 0.86

1,48 3 0 111 62.68

1.373 2 0 2 7 68.25

1.319 7 2 0 8 7 1.48

1 . 2 1 M 1 0 lit 7 8.79

1.211 1 0 2 10 7 9.01

1.208 2 1 2 2 79.23

1.18 1 fl 1 112 8 1.40

1.178 8 2 1 1 8 1.69

1.159 1 2 Oil 8 3.31

1.105 1 2 1 7 88.39

1 .080 2 1 0 16 90.99

1.076 6 1 2 8 9 1.42

1.075 3 3 0 0 9 1.57

1.022 2 1 115 9 7.83

1.015 1 2 110 9 8.73

. 98H 1 1 2 11 103.06

. 93H 2 0 2 16 111.09

.93 1 2 2 2 0 111.70

.925 1 1 0 19 1 1 2 . 8 2 ,890 1 2 2 6 1 19.79

.890 1 3 1 2 119.87

.882 1 0 1 20 121.69

,879 2 3 0 12 17 2.37

.879 2 0 3 12 12 2.37

.878 3 1 3 1 12 2.71

.835 3 2 116 134.61

.833 3 3 1 8 1 35.22

.828 1 0 2 19 1 36.90

.807 1 3 0 15 1 45.20

.807 1 0 3 15 145.20

. 80M 1 1 3 10 146.80

.797 2 2 0 20 150.20

.795 H 2 2 12 151 .38

. 79M 2 M 0 4 15 1.99

.788 1 3 111 155.62

120
Nickel fluoride, NiF^

Structure

Tetragonal ,P42ninm {136),Z=2, isostructural with

rutile [ Ferrari, 1926]. The structure was de- termined by Stout and Reed and refined by Baur

[1958].

Lattice parameters

a=4. 6508(2), c=3.0837(4)A, (published as 4.6506

and 3.0836) [Stout and Reed, 1954]

Density

(calculated) 4,815 g/cms

Thermal parameters

Isotropic [Baur, 1.958] Ni 0.3

F 0.7

Atomic positions

Baur [1958]

Scattering factors

F" [Cromer and Waber, 1965]

Ni^"*" [Cromer and Waber,1965] ;corrected for dispersion using Af'=-3.20 and Af''=0.67 [ Cromer,

1965]

Scale factors

(integrated intensities) 0.2613 x lO'* Additional patterns

1. PDF card 1-672 [ Dow Chemical Co., Midland,

Mich.]

2. Ferrari [1926]

Reference

Baur, W.H. (1958). Acta Cryst. 11, 488. Cromer, D.T. (1965). Acta Cryst. 18, 17. Cromer, D.T. and J.T. Waber (1965). Acta Cryst.

18, 104. Ferrari, A. (1926). Atti reale accad. nazl . Lincei 3, 224. Stout, J.W. and S.A. Reed (1954). J.Am.Chem. Soc.

76, 5279.

Calculated Pattern (Peak heights)

d (A) I nm 260

A = 1.54056 A

3 • 2 6 7 7 1 0 0 1 1 0 2 7. 10

2 . & 7 (J 1 49 1 0 1 3 4.88

2.325V 5 200 38.68

2.2489 2lJ 1 1 1 40.06

2 . C 7 9 6 6 2 1 0 4 3.48

1 .72Mb 5 0 2 1 1 b 3 . ( J 6

1 .bHH^ 1 5 220 bb . t56

1 . E. 2 0 7 0 0 2 b 9 . 9 4 1.4709 6 J 1 0 63.16

1 . 3960 8 1 1 2 66.98

1 . 38!b0 1 b 3 0 1 6 7,58

1.3274 1 3 1 1 7 0.94

1 . 28b0 1 2 0 2 7 3.66

1 .2387 1 2 1 2 76.90

1.19 0 0 3 3 2 1 80.6b

1.1627 2 4 0 0 82.98

1.1280 1 4 1 0 8 6.14

1.1248 b 2 2 2 8 6.44

1 . G962 2 3 3 0 89.28

1.0642 3 3 1 2 92.74

1 . 0 & 9 3 3 4 1 1 9 3.30

1 . 0399 1 4 2 0 95 . b8

1 . C D 3 6 1 1 0 3 10 0.26

.9284 2 4 0 2 112.14

,921b 3 2 1 3 1 13.42

.9121 2 5 1 0 1 15.24

. 9099 1 4 1 2 1 1 b . 6 b

. 8934 2 33^ 119.12

. 8 905 3 4 3 1 1 19.76

. 862 1 2 4 2 2 126.62

.8567 2 3 0 3 1 2 8 . 0 b

. U 3 1 7 4 b 2 1 1 3 b . 7 0

. 8 0 3 9 1 3 2 3 1 4 t, . 7 6

. 7 850 3 b 1 2 1 b / . /6
Nickel fluoride, NiF^ - continued

Calculated Pattern (Integrated)

/I /A \ a [A) rI 2 do

A = 1.54056 A

3 , ZBH6 1 0 0 1 1 C 27 .U9

2 • & 7 0 1 1 0 1 3 4.88

2 . 32bH 6 2 0 0 38.69

2.249b 23 1 1 1 40.05

2 . C 7 9 9 ; 2 1 0 43.47

1 .7243 6 4 2 1 1 53.07

1 - A M tl 1 1 • O ~ I J

I o 1 T z ^ U 5 5.87

1.54)9 1 lJ 0 0 2 59.94

1 . 4707 9 3 1 0 63.1;

1.3960 1 2 1 1 2 66 . 9h

1 . 38b 1 22 3 0 1 67 . bd

1 « 3 2 7 b 2 3 1 1 70.94

1 . 2 8 b C 2 2 0 2 7 3.66

1 . 2386 1 2 1 2 76.91

1 . 1 9nu 4 3 2 1 80.68

1.1627 3 4 0 0 8 2.98

1.12 8 0 J 4 1 0 8 6.14

1.1247 8 2 2 2 86.4b

I . C 9 6 2 4 3 3 0 89.2m

1 . 0642 5 3 1 2 92.74

1 .0593 6 4 1 1 93.29

1 .0399 3 4 2 0 9 5.58

1 . 0 G 3 7 2 1 0 3 100.2b

. 9283 3 4 0 2 112.15

. 92 1 b 7 2 1 3 113.42

.9121 4 b 1 0 115.24

# 9 1 0 H 1 4 1 £. 1 1 5 . 5 1>

. 8934 b 3 3 2 119.12

. 8 90b 6 4 3 1 119.76

. 8622 4 4 2 2 126.61

. 8567 6 3 0 3 128.09

.8316 1 2 S 2 1

1 35 . / 1

. 822 1 2 4 4 0 1 39 . U8

. 8039 3 3 2 3 146.75

. 7976 1 5 3 0 149.92

.7944 1 4 4 1 15 1.69

. 78b0 1 4 5 1 2 167.76

122
Nickel yttrium, NijY

Structure

Hexagonal, R3m (166), Z=9, isostructural with

NbBe3. The structure was determined by Smith

and Hansen [1965].

Lattice parameters

3=4.9781(4), c=24.450(3)A, [published values:

a=4. 9779(4), c=24 .449(3)A, (ibid.)]

Density

(calculated) 7.548 g/cm3 [ibid.]

Thermal parameters

Isotropic [ibid.]

P 0 1 y m 0 r p ti I s m

Data on PDF card 20-644 is for another hexagonal phase with space group PSs/mmc [Bartram and Chase, private communication to the PDF].

Scattering factors

yo, NiO [3.3.1A]

Scale factors

(integrated intensities) 33.32 x 10"*

Additional patterns

1. PDF card 15-118 [Beaudry and Daane, 1961]

Reference

Beaudry, B.J. and A. H. Daane (1961). Am. Soc. Metals

Trans. Quart. 53^, 899. Smith, J.F., and D.A. Hansen (1965). Acta Cryst.

19, 1019.

Calculated Pattern (Peak heights)

d (A) I hkl

A = 1.54056 A

4 . 2H7 1

1 0 1 20.90

2.7 137 29 10 7 + 32.98

2,4927 42 0 1 8 36.00

2,4887 53 1 1 0 36.06

2,1475 33 0 2 1 42.04

2.1243 100 116 + 42.52

2.0378 1 8 0 0 12 44.42

2 . 0326 20 0 2 4 44.54

1. 9754 20 0 111 4b , 90

1 , 9722 30 2 0 5 45.98

d (A) / hkl 2dC)

1 . 8350 9 1 1 9 + 4 9.64

1 , 7239 1 0 1 3 5 3.0b

1 .6301 J 0 0 1 5 5 6.40

1.6185 2 0 I 1 4 + 56.84

1 ,4768 6 2 1 7 62.88

1 , 4375 1 1 1 2 8 + 6 4.80

1,4173 t, 0 2 1 3 6 5.84

1 .3637 1 1 1 5 6 8.78

1 .3568 1 2 2 0 1 4 69.18

1.355 1 1 8 3 0 6 + 69.28

1.3143 6 1 2 1 1 7 1.76

1 .2 702 1 0 3 9 + 7 4.66

1 ,2445 1 5 2 2 0 7 6.48

1.1963 3 2 0 1 7 80.16

1.1924 3 1 1 1 8 + 80 . 4b

1,1762 1 0 1 20 8 1.82

1.13 13 2 1 3 7 8 5.82

1.113 5 3 3 1 8 + 8 7.54

1.1049 4 0 2 1 9 86.40

1 . 0 7 79 3 3 0 1 5 + 9 1.22

1 .0766 4 0 1 + 9 1.36

1 . 0737 2 Q 4 2 9 1.6b

1 ,0621 7 2 2 1 2 + 9 2.96

1 .0546 3 1 1 2 1 9 3.84

1 .0527 4 3 1 1 1 + 94. U6

1 .0186 0 0 24 9 8 » 2 H

. 9892 3 2 2 1 5 1 n 7 . 7 H

. 9877 2 0 2 22 1 n ? - *^ n i U £ • 3 U

. 9867 3 3 1 1 4 + 102.64

. 9 7 79 1 1 2 20 103.94

. 9536 2 1 0 2 5 + 10 7.76

.9515 2 3 2 7 1 0 b . 1 0

. 9406 4 4 1 0 + 10 9.92

. 935 1 1 4 0 1 3 110.92

Q 1 A. 7 9 1 4 6 + 1 14.34

. 9047 2 0 3 2 1 + 116.74

. 9036 2 2 3 1 1

1 16.96

. 6890 1 4 1 9 + 120.10

. 8624 2 Q H 1 7 126.54

. 8604 ] 2 3 1 4 19 7 HA

. 8548 1 3 1 20 128.62

. 8503 1 2 2 2 1 129,90

. 8366 2 2 1 25 I 33. 4H

. 8370 1 0 5 7 133.92

. 8297 2 3 3 0 + 136.36

. 8276 1 0 1 29 137.12

. 8263 2 4 0 1 9 137.58
Nickel yttrium, NijY - continued

Calculated Pattern (Integrated)

d (A) / hkl o X = 1.54056 A

H . 246 1 1 0 1 20.91

2,7167 2 0 9 3 2 . * 4 2.7139 27 1 0 7 32.98

2 • 4933 32 0 J 35.99

2.489 1 3 7 1 1 u 36.05

2,1472 36 0 2 1 42.04

2 . 12 6 8 C 1 U 1 0 2.1242 1 00 I

J 42.52

2.1228 1 J 2 nU 2 42.55

2.0375 1 9 U nu 1 2 44.43

2 . 0329 1 2 0 2 4 44.53

1 . 9756 1 6 0 1 1 1

1 . 9724 2 9 2 nu D 45.97

1 . 0352 7 1 1 9 49.63

1 . R 34 4 5 0 7 49.66

1 . 7239 1 1 0 1 3 5 3.08

1 , 6300 H 0 0 1 5 J O . I u

1 .6187 3 0 1 1 4 56.83

1,6169 1 0 1 0 56.90

1 , 4 76 7 8 2 \ 7 62.08

1 .'4 403 2 1 0 I 6 64.66

1 0 1 2 b 6 4.78

1 . 4 37U 6 3 U 0 64.83

1,4172 7 0

o

£. 1 3 65.85

1 . 3636 8 1

11 1 5 6 8.79

1 ,356 3 1 0 0 1 8 6 9.09

1 , 3570 1 1 2 0 1 4 C3 V • 1 /

1 , 3559 1 2 1 1 0 69.23

1.3553 1 1 3 0 6 69.27

1.3553 1 1 0 3 6 69.27

1.3142 H 1 2 1

1

7 1.77

1 . 2703 1 0 3 9 7 4.66

1.2/03 1 3 0 9 7 4.66

1.2445 23 2 2 0 76.48

1.1964 5 2 0 1 7 80.16

1,1923 3 1 1 1 8 8 0.48

1,19 14 2 1 2 1 4 8 0.56

1.1761 1 0 1 20 6 1.83

1.13 12 3 1 3 1 85.83

1.1146 1 2 1 1 6 8 7.43

1.1135 5 3 1 8 87.54

1.1049 6 0 2 1 9 88.39

1 . 0779 2 3 0 1 5 9 1.22

1.0779 2 0 3 1 5 9 1.22

1 , 0767 4 4 0 1 9 1.35

1 ,0762 1 1 0 22 9 1.41

1 ,0736 1 0 4 2 9 1.69

1 , 062 1 1 2 2 2 1 2 92.98

1,0614 1 4 0 4 93.06

1 . 054 6 b 1 1 2 1 9 3 . "4

d (A) / hkl

X =: 7 '^il/T^A A

1 .0530 4 3 1 1 1 V M t U 3

1 .0525 3 U 9 4 t 0 y

1 .0187 2 0 0 24 9 8 • 2 M

. 9892 5 2 2 1 5 i 02 . 29

. 9878 3 0 2 22 l02«Hb

. 98 71 1 0 3 1 a 1

i nU Z7 .

*-» 3 Ao

. 987 1 1 Q 1 o 10 2.58

, 9866 1 3 1 1 4 I n 7 AC

, 97 79 1 1 2 20 103.94

, 9538 2 1 0 25 107.73

, 9534 2 2 0 23 10 7.79

9 5 16 2 2 7 10 8.08

,9417 1 1 3 1 6 10 9.77

.9410 4 2 3 8 109.88

. 9408 4 4 I 0 109.92

. 935 1 Jc. 4 0 1 3 1 10.92

.9161 2 1 2 2 1 14.06

. 7 1 / O 2 2 1 8 114.16

.9172 5 0 4 1 4 114.24

.9167 9 4 1 6 114.35

.9167 1 4 6 1 14.35

. 9046 2 3 0 2 1 1 16.75

. 9046 2 0 3 2 1

1 1 A 7 CL

. 9U36 3 2 3 1 1 1 16.95

, 6890 1 4 1 9 120.10

.8890 1 1 4 9 1 7 n in

. 8625 0 12 6.53

.0017 1 2 0 26 12 6.67

. 6606 1 2 3 1 4 127.02

. 8558 1 1 0 28 128.32

. 8548 2 3 1 2U 128.61

. 8502 2 2 2 2 1 129.91

. 6366 5 2 1 25 133.44

. 637 1 2 0 5 7 13 3.90

. 8303 2 3 2 1 6 136.16

. 8298 2 5 0 8 136.32

. 8297 3 3 3 0 13 6.37

. 6274 1 0 1 29 137.16

. 8263 6 4 0 1 9 137.57

124
Potassium oxide, K^O

Structure

Cubic, Fm3m (225), Z=4, isostructural with flu- orite (CaF2). The structure was determined by

Zintl et al. [1934].

Lattice parameters

a= 6.449A [ibid.]

Density

(calculated) 2.333 g/cm^

Thermal parameters

Isotropic; overall B = 2.0

Scattering factors

K+ [3.3.1A]

02- [Suzuki, 1960]

Scale factors

(integrated intensities) 2.390 x lO"* Additional patterns

1. Zintl et al. [1934]

Reference

Suzuki, T. (1960). Acta Cryst. 13, 279. Zintl. E., A. Harder, and B. Dauth (1934). Z. E- lectrochem. 40, 588.

Calculated Pattern (Peak heights)

d(A) / hkl

A = l.S'i056 A 3.723 1 6 1 1 1 23 . 88 3.225 75 2 0 0 27 . 64 2.280 1 no 2 2 0 39. 50

1 . 9 M M 2 3 3 1 1 46 . 68

1 .8618 1 3 2 2 2 H8. 38

1.6122 1 n M 0 0 57 . 08

1 . Mt 1 9 1 1 4 2 0 64 . 58

1.3165 1 3 4 2 2 7 1 . 62 1.1399 3 4 4 0 85, 02

1 . 07M8 3 4 4 2 + 9 1 . 56

1.0197 3 6 2 0 98 , 1 2

. 9722 2

6 2 2 104. 80

. 9309 1 4 4 4 111. 68 .8943 1 6 4 0 118. 92 .8618 4 6 4 Z 126. 72

Calculated Pattern (Integrated)

d(A) / hkl 2d(')

\ = 1.54056 A 3.723 1 3 1 1 1 ?3 . 88 3.225 64 2 0 0 27.64

2,280 1 on 2 2 0 39.49

I .9445 3 3 1 1 46«67

1.8617 1 3 2 2 2 48.88

1.6 123 1 1 4 n 0 57.08

1,4420 1 3 4 2 0 64.57

1,3164 1 7 4 2 2 7 1.63

1.1400 4 4 4 0 85.01

1.0748 1 6 0 0 9 1.56

1 .0748 4 4 4 2 9 1.56

1.0197 6 6 2 0 98.12

.9722 3 6 2 2 1 n 4 . 8 n .9308 2 4 4 4 111.69

. 6943 2 6 4 0 118.93

.8618 9 6 4 2 126.7 1

. 806 1 1 8 0 0 145.70
Potassium selenide, K^Se

Structure

Cubic, Fm3m (225), Z=4, i sostructural with flu- orite (CaF2). The structure was determined by Zintl et al. [1934].

Lattice parameters

a=7.692A [ibid.]

Density

(calculated) 2.294 g/cm^

Thermal parameters

Isotropic: K 1.0

Se 0.6

Scattering factors

K+ [3.3. lA] Se° [3. 3. IB]

Scale factors

(integrated intensities) 12.50 x 10'+

Calculated Pattern (Peak heights)

d (A) I hkl 26(1

A = 1.54056 A

M , 4 H C 74 1 1 1 19.98

2.720 100 2 2 U 32.90

2.319 29 3 1 1 38.80

1.923 1 4

4 0 0 4 . 22

1 . 7 6B 1 0 3 3 1 b 1 . /6

1 . & 70 24 4 2 2 58,76

1 .480 6 b 1 1 + 62, 7 2 1.360 6

4 4 0 69.02

1.300 b

5 3 1 72.66

1.216 7 6 2 0 78.60

1.173 2 S 3 3 82 . 1 Cj 1.110 2

4 4 4 8 7.86

1.0/7 2

7 1 1 + 9 1.32

1 . 028 7 6 4 2 9 7.08

1 .00 1 3

7 3 1 + 1 00 . b6

.96 1 I 8 0 0 106.48

.940 1 7 3 3 110.10

. 907 4 8 2 2 1 16.36

.888 2

7 5 1 120.28

.860 2

8 4 0 127.20

.844 2

7 5 3 + 13 1.66

.820 3 6 6 4 139.90

.806 2 9 3 1 1 4 b . 6U .78^ 3 8 4 4 1 b7 . 72

Calculated Pattern (Integrated)

/ hkl 26(1

A = 1.54056 A

4 . 4 4 1 60 1 1 1 19.98

2.720 1 00 2 2 0 32.91

2.319 30 3 1 1 38.80

1.923 1 6 4 0 0 4 7.23

1.765 1 2 3 3 1 5 1.76

1.570 29 4 2 2 58.76

1.480 1 1 6 2.71

1.480 2 3 3 3 62.71

1.360 8 Q 69.01

1.300 8 b 3 1 7 2.66

1.216 1 1 2 Q 78.59

3 3 8 2.09

1.110 3 4 4 87 . b6

1.077 2 [, 5 1 9 1.31

1.077 2 7 1 1 9 1.31

1 .028 1 3 97.07

7 3 1 10 0.56

1.001 2

c, 5 3 1 00 . b6

.96 1 1 8 0 0 106.47

.940 2 7 3 3 110.11

.907 6 8 2 2 116.36

.907 3 6 6 0 116.36

.888 3 7 5 1 120.28

.860 6 8 4 0 127.19

.844 4 7 b 3 13 1.66

.844 2 9 I 1 13 1.66

.820 7 6 6 4 139.90

.806 b 9 3 1 145.60

.785 1 3 8 4 4 157.73

Additional patterns

1. Zintl et al. [1934]

Reference

Zintl, E., A. Harder, and B.Dauth (1934). Z. trochem. 40, 588.

Elec126
Potassium sulfide, K^S

Structure

Cubic, Fm3m (225), Z=4, isostructural with flu- orite (CaF2). The structure was determined by Zintl et a1 . [1934].

Lattice parameters

a=7.406(l)A [ibid.]

Density

(calculated) 1.803 g/cm^

Ttiermal parameters

Isotropic: K 1.0

S 0.6

Scattering factors

K+, S2- [3.3.1A]

Scale factors

(integrated intensities) 5.624 x 10'*

Additional patterns

1. PDF card 2-989 [Zintl et al . , 1934]

Calculated Pattern (Peak heights)

d(A)

'^ . 27b

3.70?

2.61b

2.233

2.130

.852

.699

.656

.512

.425

.309

.252

.2 34 .17 1

. C69

1.037

.990

,96h

.673

.855

.828

.813

.739

32

23

1 0 0

9

6

1 23b 20

2

5

2

16

1

16

1M

1

3

13

hkl

M 0

5 3 6 4

A = 1.54056 A

2C . 76

2 4.02

34.22

40.36

42.24

49.16

53.92

55.44

6 1.26

65.42

72.06

7 5.96

n . 22 82.26

92.20

95.94

102.22

106.06

123.90

128,50

136,96

142.72

154.68

Calculated Pattern (Integrated)

d (A) I hkl 2^r^

A = 1.54056 A

4.276 27 \ 1 I 20.7 6 3.703 2 3 2 0 0 2 4 . U 1 2.618 1 OU 2 2 Q 34.22

2.233 9 3 1 40.36

2.138 6 ? 2 2 42.24

1 .852 1 H Q 49.17

1.699 3 3 3 1 5 3.92

1.656 7 4 2 0 55.44

1.512 26 4 2 2 6 1.27

1.425 2 5 1 1 65.43

1.309 7 4 4 0 72.08

1,252 2

c. 3 1 7 5.95

1.234 2 4 2 n ,22

1.17 1 1 0 2 Q &2,2b

1.129 1 5 3 3 86.00

1.117 1 2 2 87.25

1.069 2

t| 92.21

1.037 1 J 95.93

1.037 1 7

11 1 95.93

1.027 1 6 4 0 97.18

.990 1 3 6 4 2 102.21

.• Q7 AO ufcf 1 7 3 1 .926 1 8 0 0 1 12.62

.873 3 6 6 u 123.90

.873 6 8 2 2 12 3.90

.855 2 7 5 1 128.51

.828 7 8 4 0 136.95

.813 2 7 5 3 142.72

.813 1 9 1 1 142.72

.808 2 8 4 2 144.82

.789 1 2 6 6 4 154.67

Reference

Zintl ,E., A. Harder, and B.Dauth (1934), trochem. 40, 588.

Z. Elec127
Potassium telluride, K^Te

Structure

Cubic, Fm3m (225), Z=4, isostructural with flu- orite (CaF2). The structure was determined by

Zintl et a1. [1934].

Lattice parameters

a=8.168(3)A [ibid.]

Density

(calculated) 2.508 g/cm^

Thermal parameters

Isotropic: K 1.0

Te 0.6

Scatteringfactors

K+ [3.3. lA] TeO [3. 3. IB]

Scale factors

(integrated intensities) 24.62 x 10'*

Additional patterns

1. Zintl et al". [1934]

Reference

Zintl, E., A. Harder, and B.Dauth (1934). Z. Elec- trochem. 40, 588.

Calculated Pattern (Peak heights)

D a (A) JI UK I A = i.54056 /I

M • 7 1 6 9 « 1 1 1 1 B . bU

9 2 0 0 2 1.74

2,038 1 0 0 2 0 30.94

2 . 't 6 2 42 3 1 1 3 6.46

2.358 2 2 2 2 3 8.14

2 . CM2 1 5> 4 Q 0 44.32

1 , H 7 t) I A. 1 O 3 3 1 T O • D 1 1.827 2 4 2 0 49,88

1.667 2b 4 2 2 b b . 0 4

1 . &72 1 1 5 1 1 + Bb . 68 1.444 7 4 4 0 6 4.48

1 . 3fl 1 9 b 3 1 6 7.82

1.361 1 4 4 2 68.92

1.291 H 6 2 0 73.24

1.246 3 b 3 3 76.40

1.17 9 2 4 4 4 8 i , 6 U 1.14 4 7 1 i -f 8 4.6b

1 . 0 9 I 8 6 4 2 8 9.78

1.063 E, 7 3 1 + 92.04

I .C2 1 1 8 0 0 9 7.96

.998 1 7 3 3 10 1.06

.963 B 2 2 + 10 6.30

.94 3 2 7 b 1 + 1 09 . b2 .913 2 b 4 0 1 1 b . 02 .897 3 / 5 3 + 118.44

. P 7 1 2 6 6 4 124.4?

. H56 2 9 3 1 1 2o . 22

. fi3H 2 8 4 4 1 3b . 04

. fi2 1 3 9 3 3 + 1 39 . S4

. BO 1 7 h 6 2 + 1 48 , 2U

. 79n 3 9 b 1 + 1 54 , b8
Potassium telluride, K^Te - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

H.7 Ih a is 1 1 1 18,80

4,084 b 2 0 0 2 1 , /4 2.868 1 ou 2 2 0 30,94

2.463 4 6 3 1 1 36,4b

2 . 35H 2 2 2 2 3 8,13

2.0H2 1 7 4 0 0 4 4,32

1.874 1 9 3 3 1 4a , b4

1.826 3

4 2 0 49,89

1.667 3 2 4 2 2 b b , 0 3

1 . S 7 2

1 1 1 1 b 1 1 b a , 6 8

1.572 4 3 3 3 58,68

1.444 9 4 4 0 64,48

1.381 1 3 b 3 1 67,82

1.361 J 4 4 2 6 8,92

1,291 1 7 6 2 0 7 3,23

1 . 2 H 6 b b 3 3 7 6,40

1,231 1 6 2 2 7 7,44

1.179 3 4 4 4 R 1 , 59

1 . 1 M 4 3 b 5 1 8 4,67

1,14 4 3 / 1 1 8 4,6/

1.133 1 6 4 0 8 5.69

1.091 I H 6 4 2 89 . / 7 1.063 6 7 3 1 92,83

1.063 3 b b 3 9 2,83

1.02) J H 0 0 9 7,9b

.998 2 7 3 3 1 0 1 , 0 b .963 b 8 2 2 106,30

. 963 3 6 6 0 106,30

,943 b 7 b 1 1 Q 9 , b 1 ,943 b b b 10 9,51

,913 8 4 0 1 15,02

,897 2

9 1 1 118.44

,897 b 7 s J 1 18.44

,891 1 B 4 2 1 19,61

, 8 7 1 6 6 6 4 12 4,42

.656 9 3 1 I 7 ft • 2 1 ,834 6 H 4 4 1 35 . U3 ,82 1 3 9 3 J 139.54

,82 1 3 7 7 1 1 39 . b4

,82 1 J 7 5 b 139.54

.817 1 8 6 0 14 1.14

.80 1 1 7 8 6 2 148.19

.80 1 9 t f1 2 0 148.19

,790 b 7 7 3 1 54 . b8

,790 1 0 9 b 1 154.58

.786 1

1 0 2 2 157.07

129
Sodium hydrogen phosphate, Na3H(P03)^

Structure

Monoclinic, P2i/n(14), Z=4. The structure was determined by Jost [1968].

Lattice parameters

a=n.32(3), b=9.95(2), c=8.73(2)A, e=90.1(2)°

[ibid.]

Density

(calculated) 2.606 g/cm^

Ttiermal parameters

Isotropic [ibid.]

Scattering factors

Na+, 0°, PO [3.3.1A]

Scale factors

(integrated intensities) 4.976 x lo'*

Additional patterns

1. PDF card 9-90 [ Research Dept.,R and E Div., Monsanto Chemical Co., Dayton, Ohio]

Reference

Jost, K.H. (1968). Acta Cryst. B24, 992.

Calculated Pattern (Peak heights)

d (A) / hkl 26(1 „ A - I .O't Uo 0 ri

7.M7 2 1 1 0 11.84

6.91 6

- I 0 1 12,80

A. C A. O « b O 1 0 1 1 13,48

s.6e 38 - 1 1 1 •f 15,60

BH 0 2 0 17,82

H.9Z 1 2 2 1 0 IB. 02

H , 55 1

1 2 0 19,48

U 7 A Q 2 1 1 + 20,72

H .OH 21 1 2 1 + 2^,00

.00 23 0 1 2 22,22

3.77 1

1 1 2 23.60

3.74 10 2 2 0 23,80

3.46 3 3 3 0 1 2 5.72

3.*<5 35 2 0 2 25,78

3,HM 16 -2 2 1 25,90

3.27 1 00 -2 1 2 + 27,26

3,18 HH 1 3 0 28,02

J • 1 b

I r

1 3 « 1 2 2 28,28

3,01 3 3 2 0 29,70

2 ,99 8

- 1 3 1 29,86

2.86 6 2 3 0 3 1,24

2.84 91 3 2 I 3 1,46

"y "7

1

C • f o

QO - 3 I 2 32,58

2,71 1 9 1 1 3 + 33,02

2,6t 1 0 3 2 33,92

2.60 5 H 1 1 34,50

2.50 3 2 1 3 * 35.84

2.48 9 • 3 2 2 3 6.22

Z.Hb 1 2 1 2 3 * 36,62

2.39 -2 3 2 * 37.54

2.37 9 2 1 37.98

2 . 3H 2 1 1 1 + 38.42

2.31 6

• 2 Q 3 2 . 30 5 3 0 3 39.10

2.30 6 2 2 3 39,22

2.25 5 _3 1 3 40,10

2.21 2 5 1 0 40,84

2 • 20 J 2 M I 4 0,92

2,19 6 -5 0 I + 4 1.14

2.19 "4 0 0 H 4 1.26

2.16 1 -3 3 2 4 1.70

2, IH 3 S 1 1 42.20

2.13 M U

11

i| 4 Z . J 6 2.12 5

-

1

•i 2 42.54

2.09 8 3 2 3 43,26

2,0'< 2 -2 0 H 44,42

2,02 6 -2 H 2 44,84

1 .99 2 2 1 H 45,46

1.99 3 1 3 45,64

1.97 4 - 1 2 4 46.06
Sodium hydrogen phosphate, Na^H(POp^ - continued

d M) / hkl 2e(''} A = 1.54056

A

1.96

H 1 5 0 46,26

1.91 I -1 5 1 47 , bO

1.89 2 3 3 3 + 48,08

1.88 2 -H 2 3 48 , 3e 1 .87 3 3 H 2 48,52 1 ,87 3 4 0 + 48 . 6b

1.86 6 1 3 + 48,80

1,85 1 6 1 0 49,10

1.83 6 5 3 1 * 49,84

1.81 5 .6 1 I 50,26

1.80 1 1 3 4 50,6b

1.79 1 -2 3 50,84

1,79 5 b 0 3 5 1,12

1,77 1 -3 2 4 51,68 1 ,76 2 -5 1 3 51 ,90

1.7'* 1 -2 3 4 + 52,70

1,73 7 -1 0 5 + 53,02 1 , 70 H - 4 1 4 + 53,74

1,69 it 3 4 3 54,24 1 ,68 1 5 2 3 54,56

1,67 2 b 4 0 54,78

1.66 1 0 6 0 55,36

1.6^9

H -5 4 1 + 5b, 86

1.6^1 5 0 4 4 + 56,00 1 ,636 3 -6 2 2 56.16

1,633 6 -3 5 2 -f 56,30

1,630 5 1 2 5 + 56.42

1,623 3 1 4 4 56.66

1,612 1 -6 3 1 + 57,10 1 ,600 H M 5 1 57,56

1,590 3 -7 0 1 57,94

1,583 1 3 0 5 58,22

1,577 3 2 5 3 + 58.46

1,573

n

— 4 3 5 8.64 1 ,566 3 -2 6 1

4. 58.94 1 ,56H 3 3 1 5 59.02 1 .562 3 6 1 3 59,08 1 ,553 1 -5 1 59,46

1,551 2 1 4 5 9,56 1 ,536 2 — J 6 2 60,20 1 ,509 1 3 2 5 61 , 3U 1 ,506 2 3 5 3 + 61 ,54 1 .500 1 -7 1 2 6 1.80 1 , H96 2 -2 6 2 + 62.00 1 .173 2 -5 5 1 + 63.04 1 ,H70 2 0 5 4 63.18 1 , H55 1 0 0 6 63.94 1 ,M51 1 5 4 3 64,14

1,43m 1 -3 6 2 64.98 1 .'«28 2 6 3 65.30 1 t't26 3 6 0 4 65.38

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056

A

7.47 2 1 1 0 11.83

6.92 5 - 1 0 1 12,78

6.9 1 2 1 0 1 12,81

6,56 1 0 1 I 13,48

5,68 42 -1 1 1 15.59

5,67 1 1 1 1 15,60

5,66 4 2 0 0 15,64

4,98 100 0 2 0 17.81

4,92 1 0 2 1 0 18,02

4,55 2 1 2 0 19.47 4 , 36 1 0 0 2 20.33

4,29 3 -2 1 1 20.69

4,28 8 2 1 1 20.72

4,04 1 2 -1 2 1 21 ,99

4,04 1 4 1 2 1 22,00

4,00 29 0 1 2 22,22

3,77 1 1 1 2 2 3,60

3,74 1 3 2 2 0 23.79

3,47 2 -3 0 1 25.68 3 ,46 28 3 0 1 25.72

3.46 8 -2 0 2 25.73 3 , 45 2 1 2 0 2 25.78

3.44 1 5 -2 2 1 25.90

3,28 4 0 2 2 27.16

3,27 1 6 -3 1 1 27.22

3,27 39 3 1 1 27.26

3,27 89 -2 1 2 27.27

3,26 1 2 2 1 2 27,31

3,18 62 1 3 0 28,01

3,15 1 9 -1 2 2 28,29

3,01 3 3 2 0 29,69

2,99 10 - 1 3 1 29.85

2,86 4 2 3 0 31.23

2,84 78 3 2 1 3 1.46

2.84 38 -2 2 2 31.47

2,84 45 2 2 2 31.51

2.83 1 4 0 0 3 1.59

2,82 1 -1 0 3 31.71

2,75 1 1 -3 I 2 32.58

2,72 2 2 3 1 32.92

2,71 3 -1 1 3 32.99

2,7 1 24 I 1 3 33.02

2,64 1 0 3 2 33.92

2,60 7 4 1 1 34.50

2,51 2 -2 I 3 35.80

2.50 4 2 I 3 35.85

2.48 1 3 -3 2 2 36.23

2.46 1 4 2 0 36.50

2.45 1 -1 2 3 36.60

2.45 1 7 1 2 3 36.63

131
Sodium hydrogen phosphate, Na3H(P03)^ - continued

d (A) / hkl 2d(l

A = 1.54056 A

2.39 4 -2 3 2 3 7.54

2.39 2 0 4 1 3 7,57

2.37 1 3 4 2 1 37,99

2 . 3H 1 -

1

4 1 38,42

2. 34 1 1 4 1 38,43

2.31 2 -4 1 2 3 8.93

2.31 6 -3 0 3 39.02

2.30 3 3 0 3 3 9.09

2.29 7 2 2 3 39.23

2.25 7 -3 1 3 40. 10

2.24 1 3 1 3 40.17

2.21 2 5 1 0 40.84

2. 20 1 -2 1 I 40.91

2 t 20 11 2 H 1 40.93

2,19 8 -5 0 1 4 1.14

2.19 2 5 0 I 4 1,17

2.18 1 0 0 4 4 1,33

2,16 2 -3 3 2 4 1,69

2 , 1 M 1 -4 2 2 42,10

2.14 3 5 1 1 42,21

2.13 6 1 H *1 ^ , J 0 2.12 7 -1 4 2 4 2,54

2.10 2 - 1 1 4 43,13

2.09 3 1 1 4 43.16

2.09 3 - 3 2 3 43.20

2.09 1 -4 3 1 4 3.23

2.09 2 4 3 I 43.26

2.09 5 3 2 3 43.26

2.04 2 2 3 3 44,38

2.04 2 -2 0 4 44,43

2.02 8 -2 4 2 4 4,84

1 .99 3 2 1 4 45.45

1.99 4 14 1 3 45.64

1,97 3 -5 1 2 46.00

1 ,97 5

- 1 2 4 46.07

1.96 5 1 5 0 4 6.28

1.91 2 - 1 5 1 47.50

1.89 1 -3 3 3 48.01

1.89 2 3 3 3 48.07

1 .89 1 Q

i( 3 48.08

1.88 3 -H 2 3 4 8.37

1.87 3 3 4 2 48.52

1.87 1 5 3 0 48 . 6B

1.87 2 4 4 0 4 0 . / u 1,86 7 1 4 3 48.80

1,66 1 -5 2 2 48.80

1,85 1 6 1 0 49.11

1,83 1 -5 3 1 49.82

1,83 8 5 3 1 49.8b

1,83 I 4 4 1 49,69

d (A) / hkl

A = 1.54056 A

1,81 8 -6 1 1 50.26

1,80 1 1 3 4 50.69

1,79 1 -2 4 3 BO . BB 1.79 1 - 1 5 2 51 .03

1 .79 8 5 0 3 B 1 . 1 2

1.77 1 -3 2 4 5 1,68

1.76 3 -5 1 3 5 1,90

1.74 1 -2 3 4 52,68

1 .73 1 2 3 4 52.73

1 .73 1 4 3 3 52.89

1.73 1 6 2 1 52.93

1.73 2 4 0 4 52.98

1.73 8 - J 0 B 53.01

1,73 I 3 5 1 53.04

1,71 1 -6 I 2 53.64

1,71 2 6 1 2 53.71

1,70 4 -4 1 4 B 3 . 7 4 1,69 4 -3 4 3 B4 . 1 9 1,69 6 3 4 3 54.24

1 ,68 2 B 2 3 54.56

1 ,67 3 5 4 0 5 4.78

1,66 2 0 6 0 55.35

1.646 3 -2 1 5 55 . 80

1 .64E, 4 -5 4 1 55,85

1 .644 I 5 4 1 55.88

1.643 1 0 5 3 1.643 1 -3 3 4 5 5.93

1.641 4 0 4 4 56.01

1.636 1 "b 2 2 56, 16 1,634 3 - 4 2 4 56,26

1,633 5 ~ 3 5 2 56,29

1,632 3 3 5 2 56,33

1.631 1 _ I 2 b 56.38

1,630 2 I 2 B 56.40

1,629 1 0 6 I 56.43

1,623 4 1 4 4 56.66

1.612 1 -6 3 1 57.08

1.611 1 6 3 I 5 7.12

1.600 6 4 5 1 57.56

1 .591 4 - 7 0 1 57.93

1.564 1 3 0 5 58.21

1.578 1 -2 5 3 58.44

1 .577 3 2 5 3 58.47

1,573 5 -4 4 3 5 8.64

1 .566 1 -3 1 5 58.93

1 .566 4 -2 6 1 58.94

1.564 3 3 1 5 59.02

1 .562 1 6 1 3 59.09

1.553 1 -5 1 4 59.46

1.551 3 5 1 4 59.57

132
Sodium hydrogen phosphate, Na^HfPOp^ - continued

d (A) / hkl 2en

A = 1.54056 A

1 • B 3 6 4 -1 6 2 Ano y n u . ^ u

I .BOV 1

» D 6 ] . J '

1 • 5 0 6 1 3 5 3 6 J . 3

~

1 .505 1 -3 4 4 6 1.56

1 .500 1 -7 1 2 6 1 . ao

1.496 1 3 6 1 O £ . u u

1 . 95 2

2 6 2.01

1 . M 7 M 2 -5 5 1 6 3.03

1 .H73 2

5 5 1 63.06

» .47 1 2 0 5 4 63.16

1.458 [1 5 4 63.78

1,455 2 0 0 6 63. V3

1 ,450 1 5 4 3 64.15

1,434 I -3 6 2 64.97

1,428 2

6 3 3 65.30

1.426 4 6 0 4 65,39

133
Sodium oxide, Na^O

Structure

Cubic, FmSm (225), Z=4, isostructural with flu- orite (CaF2) . The structure was determined by Zintl and Baumbach [1931].

Lattice parameters

a = 5.56A [ibid.]

Density

(calculated) 2.39 g/cm^ [ibid.]

Thermal parameters

Isotropic; overall B = 2.0

Scattering factors

Na+ [3.3.1A]

02- [Suzuki, 1960]

Scale factors

(integrated intensities) 0.6209 x 10'^

Additional patterns

1. PDF card 3-1074 [Mathews, F.W. dustries Limited]

2. Zintl and Baumbach [1931]

Canadian InReference

Suzuki, T. (I960). Acta Cryst. 13, 279. Zintl, E. and H.H.von Baumbach (1931). Z. anorg,

u. allgem. Chem. 198, 88.

Calculated Pattern (Peak heights)

d (A)

3.21

2.78

1.966

1.677

1 .605

1.390

1 . 27S

1 . 2M3

1,135

.983

,927

,879

33

H 1

1 no

5

7

8

15

9

2

12

hkl o A = 1.54056 A 27.76

32.18

46 , 1 ^4 54 .70

57.36

67.30

7H . 30 76.56

85,4 8 103.20

112.46

122.38

Calculated Pattern (Integrated)

d (A)

3.21

2.78

1,966

1,676

1 .605

1.390

1,276

1.243

1.135

. 983

.927

,879

.838

.803

29

37

1 00

5

8

1 0

17

1 4

4

25

2

2

hkl 26(1

= 1.54056 .

27 . 77 32.17

46.14

54.71

57.36

67.31

74.30

76.57

R5 . 48 103.20

1 1 2.45

122.37

1 33,55

147,41

134
Sodium selenide, Na^Se

Structure

Cubic, Fm3m (225), Z=4, isostructural with flu- orite (CaF2). The structure was determined by

Zintl et al. [1934].

Lattice parameters

a=6.823A [ibid.]

Density

(calculated) 2. 612 g/cm^

Thermal parameters

Isotropic: Na 1.0

Se 0.6

Scattering factors

Na+ [3.3.1A]

SeO [3.3. IB]

Scale factors

(integrated intensities) 5.559 x 10"*

Calculated Pattern (Peak heights)

d (A) / hkl 0 A = 1.54056 A

3 . V J 0 1 Ou 1 1 1 22 . b6 3.411 7 2 0 0 26.10

2.412 86 2 2 (j 37.24

2 . C: b 7 3 7 3 1 1 43.98

1 . 9 7 n 2 / 2 2 46.04

1 . 70S 1 1 4 0 0 S3 . 70

1 . 5(bS 1 2 3 3 1 b8 . 96

1 .S26 2 4 2 0 60.64

1.393 I 8 4 2 2 67.16

1.313 7 s 1 1 7 1 , i)4

1 . 20fc 4 4 4 0 79.38

1 . 1 b3 6 b 3 1 83.80

1.137 1 4 4 2 8 b . 2 B 1.079 b 6 2 D 9 1.12

1 .G4P 2 b 3 3 9b . b2

. 98S I 4 4 4 102.92

. 9S5 3 7 I 1 + 10 7.46

.9 12 6 6 4 2 1 1 b. 30 .888 4 7 3 1 + 120.26

. e'3 3 1 8 0 0 129.16

.834 I 7 3 3 1 3b. -j6 .827 1 8 2 * 13 7.16

. P04 4 8 2 2 + 146.64

.788 4 7 b 1 + 1 bS . 76

Calculated Pattern (Integrated)

a (A) 7I hkl 2 5r>

A = 1.54056 A

3.939 1 00 1 1 22 .<oi 3.412 /

1 0 Q 2 6 . 1 U 2.412 1 00 y

c. 2

r,U 37.24

2 .087 46 3 1 1 4 3.98

I .970 2 2 2 2 46.04

1.706 15 4 D 0 53.69

1

1 •

t.3 A0 C3 1 7 3 1 5 8.96

1.526 3 4

•> c 0 60.65

1.393 21 4 2 2 67.16

1.313 9 b 1 1 7 1.83

1.313 3 3 3 7 1.83

1.206 8 4 H G

7 0 tt / V • J 0 1.153 1 1 b J1

1 83.81

1.137 1 4 4 2 85.28

1.079 1 0 6 2 0 9 1.12

1.040 4 b

> 3 95 . b 1 1.029 1 6 2 2 9 6.98

.985 3 4 4 4 102.92

.955 4 7 1 1 107.46

.955 4 5 5 1 107.46

.946 1 t| u 109.00

0 1 "3 . V 1 ^ 1 5 6 2

1 1 C. - 1 1 1 b • J 1 .888 8 7 3 1 1 20.26

.888 4 5 5 3 120.26

.853 2 a 0 0 129.15

-

t

ft0 J ut 4 7 3 3 1

1 J

"i c3 •- riu A0 .827 2 8 2 0 137.17

.827 2 6 4 4 137.17

.804 6 6 6 0 146.65

.804 1 1 8 2 2 146.65

.788 1 5 7 5 1 155.75

.788 3 5 5 5 155.75

.783 3 6 6 2 159.60

Additional patterns

1. Zintl et al. [1934]

Reference

Zintl ,E., A. Harder, and B.Dauth (1934). trochem. 40, 588.

Z. Elec135
Sodium silicate, beta Na^Si^O

Structure

Monoclinic, P2i/c (14), Z=4. The structure was determined by Grund [1954]. It was refined by Pant [1968] who published his data in terms of

the P2i/a „cell with a=12. 329(4), b=4. 848(4),

c=8.133(3)A, and 6=104.24(4).

Lattice parameters

a=8. 133(3), b=4. 848(4), c=12.329(4)A

3=104.24(4)°

Density

(calculated) 2.568 g/cm^

Thermal parameters

Isotropic:sodium(l ) B=1.014; sodium(2) B=1.045; silicon(l) B=0.438; silicon(2) B=0.428; oxygen(l) B=0.777; oxygen(2) B=0.756; oxygen(3)

B=0.755; oxygen(4) B=0.837; oxygen(5) B=0.773

Polymorphism

At one bar pressure, sodium disilicate glass

can be crystallized to yield six crystalline

polymorphs. The beta phase described here occurs over the- range 610 to 700°C. [Pant, 1968]

Scattering factors

0°, NaO, SiO [3.3.1A]

Scale factors

(integrated intensities) 1.1764 x 10'*

Additional patterns

1. PDF card 18-1243 [K.J. Range and A.VJ. Willgallis, Mineralogisches Institut, Freie Universitat, Berlin, Germany]

2. Donnay and Donnay [1953]

References

Donnay, G. and J.D.H. Donnay (1953). Am. Mineralogist 38, 163. Grund, A. (1954). Bull. Soc. Franc. Mineral. Crist.

77, 775. Pant, A.K. (1968). Acta Cryst. B24, 1077.

Calculated Pattern (Peak heights)

d (A) I hkl

A = 1.54056 A

7,88 9 1 0 0 11.22

6*97 8 7 U U ^ 14.82

5 .45 1 U - 1 0 2 16.26

H .

*-! 9 M 2 0 1 1 19.74

H . 27 9 3 1 1 0 2 20.74

H . 1 30 7 1 1 1 C 21 .50

3 « 9 H 1 8 7 u u 2 2.54

3.764 26 0 12 + 23.62

3.622 96 -1 1 2 24.56

3 . 1 0 e 1 B -2 1 1 28.70

3.079 1 9 0 1 3 28 . 9u 3.054 "1 0 M -f "JO J -J * C. £. 2.988 29 0 0 4 29.66

2.970 63 2 0 2 30 . Q6

2.963 50 -2 1 2 30.14

2.836 2 2 1 1 3 1.52

2.726 1 V 9 n <4 J ^ • D H

2 . 6 9 P 8 I 1 3 33.18

2.685 20 -2 1 3 33.34

2.659 45 -3 0 2 33.6b

2.627 7 3 0 0 34.10

2.590 1 / 1 0 4 3 4.60

2.S84 29 - 1 1 4 34.68

2.534 1 9 2 1 2 3b . 10 2.424 ) CO 0 2 0 37.06

2.376 2 0 2 1 37.84

2.331 9 - 3 1 2 38.60

2.285 5 1 1 4 39.40

2.270 9 -3 0 4 39.68

2.214 3 -12 2 + 40. /2

2.182 2 3 1 1 4 1.34

2.141 1 3 2 0 H + 4 2.18

2.109 5 1 2 2 42.84

2.086 8 -2 1 5 43.34

2.081 6 -2 2 1 43.46

2.069 3 - 1 2 3 + 43.72

2 .064 4 2 2 U 4 3.82

2.055 3 - 1 0 6 + 44.02

2.034 2 -2 2 2 44.50

2.026 7 -4 0 2 44 . 7U

1.992 1 0 6 45.50

1.971 3 4 0 0 46.02

1.956 3 2 1 4 46.32

1 .698 1 0 - 1 2 4 4 7.8a

1.893 7 - 1 1 6 4 6.02

1.882 4 0 2 4 48.32

1.878 7 2 2 2 48.42

1 .870 1 3 -4 0 4 + 4 8 , o6

1.837 7 -2 1 6 4 9.56

1.833 6 3 1 3 49.70

136
Sodium silicate, beta Na2Si20j - continued

o d(A) / hkl o A = 7.54056 ^

1 . fl27 19 1 0 6 49.86

1.617 / -3 0 6 50.16

1.812 5 -2 2 4 bO . 32

1 . 7 V 1 1 6 -3 2 2 bO.94

1 "7 O "5 2 3 2 0 5 1.22

1.770 8 1 2 4 5 1.60

1 . 7M8 1 2 4 0 2 52.30

1 . 744 1 1 -4 1 4 52.42

1.738 4 -3 2 3 52.60

1.727 2 - 1 2 6 b2 . 96 1.710 1 1 1 6 53 . b6

1.662 2 3 1 4 bb . 22

1 .6S7 4 - 3 2 4 bb . 42

1 .643 1 -4 1 5 + 55.92

1.634 1 3 2 2 56.24

1 .629 1 - 2 1 7 56.44

1.624 2 2 0 6 56.62

1.613 8 -4 0 6 b7.04

1.610 5 0 1 7 b 7 . 1 6

I A n C J t O U 3 2 2 2 4 5 / . 36 1.583 2 1 G b8 . 24

1 . 576 6 5 0 0 58.50

1 . 5B9 4 -3 2 5 59,24

1 .555 5 -4 2 2 59.40

1.549 4 - 1 3 2 59,62

1.540 4 2 1 6 + 60.02

1.529 6 4 2 0 6U . bO

1 .527 6 -2 0 8 60 . 60 1.506 2 3 1 5 6 1 . b2

1*501 b -2 3 1 6 1.76

1.497 7 0 3 3 6 1.92

1.494 5 0 0 8 62.0b

1.487 2 -b 1 4 62.42

1.483 4 -2 3 2 62.58

1.481 4 - 4 2 4 + 62.70

1.471 1 2 2 b 63 , 1 4 1.467 3 - 1 1 8 63.36

1.459 B 1 2 6 63.74

1.456 7 -2 1 8 63.90

1.454 7 - 3 2 6 63,9b

1.447 4 1 3 3 64,34

1.445 6 - 2 3 3 64.44

1.440 7 5 0 2 64,70

1.428 6 - 1 3 4 + 6b , 30 1.424 b - 1 2 7 6b , 4b 1.420 / 4 1 4 + 65.68

1.418 7 4 2 2 6b . 82 1.406 2 1 0 8 66.46

1.396 1 0 2 7 66.9b

1.381 2 -3 3 2 67.82

d (A) / hkl ) o A = 1.54056 A

1.371 1 1 3 4 60.36

1.369 1 3 1 6 6fa . 4b

1.363 1 -4 0 8 6 a . b 4 1.350 1 " 3 2 7 69 . bb

1.348 1 3 1 6 9.72

1.343 b - 4 2 6 + 70.00

1.339 4 0 3 5 + 70.24

1.329 2 -6 0 4 + 70.81

1.32b 4 - 2 3 b 7 1.12

1.322 4 5 2 0 7 1.30

1.305 4 - 6 1 2 72.34

1.29b 1 2 0 8 72.9b

1,292 3 -2 2 8 7 3.20

1.272 2 0 2 8 + /4 . b6

1.263 3 - 4 3 1 7 b . 1 4

1 . 2b2 2 3 J 3 + 7 b . 9 2 1.249 3 -4 3 J + 76.12

1.247 3 -6 0 6 76.32

1.236 3 b 2 2 7 6.98

1.230 1 3 2 6 7 7 , b 6

1.215 1 4

t 6 7fa. 70 1.212 2 0 4 0 7b . 92 1.209 b -b 1 b + 7 9,16

1.196 2 - 1 4 1 80.16

1.19 3 1 3 3 4 8 0.4^

1.190 3 - 11 1 0 80.70

1 , 1 t6 3 0 4 2 + 80.86

1.18b 3 6 1 2 8 1.12

1 . 1 8 (1 2 3 0 b 8 1 , b 0 1.17 4 1 0 3 7 8 2 . U M 1.170 ^ - 3 1 1 0 82 . 3fa 1.166 1 -6 2 4 b Z . 6 6 1.160 b 0 1 1 0 83.20

1.156 2 - 4 0 1 0 + 83.60

1.15 3 2 - 2 2 83,84

1.146 4 3 1 8 + 6 4,44

1.14 1 2 1 0 1 0 8 4 , 9 S 1.14 0 2 -5 3 3 8b . 04 1.136 1 1 4 3 85.42

1.132 2 3 3 b 8b , bO 1.128 2 -7 1 2 86,12

137
Sodium silicate, beta Na^Si^O^ - continued

Calculated Pattern (Integrated)

J

X = 1.54056 A

7.88 6 1 0 0 11.21

& , 98 66 0 0 2 14,81

5.4b 8 - 1 0 2 16.25

u u Q o 1 U 1 J

I Q - 7 w

4 • 2 6 ^

•J 7 11 Q I. n 7 "I c u . / J

uT »1 n i o u Ao nu 1 3 • 9 M 2 74 2 0 C 22.54

3 . 76B 22 0 1 2 23.61

O • / 3 / C. 1 1 [ 2 3*66

1 7 4 n 11 « 7 Q 2 2 3*77

T A 7 'i (5 D « 11

1i 2 2 M • ^ b 3.109 1 6 -2 1 1 28.69

3.078 1 7 0 1 3 28.99

T, n ft 11 ] Q 2 9*18

1 p C, tl J o nu

") . Q P U ^ • T O O u Q 2 9*88

2.971 5 7 2 0 30.05

2.961 1 9 -2 1 I 30.15

2 t 8 3 6 2 £. \ 2*725 \ " 2 0 3 2.83

1i 1 3 3 3.17

2 . 686 1 V -2 1 3 33.33

2.658 45 -3 0 2 33.69

2 f 6 2 8 3 Q Q 3 4.09

2 • B 9 0 1 0 3 4.60

9 . ft 2 2 1 3 4.69

2.533 1 8 2 1 2 35.40

2.424 1 00 0 2 0 37.06

2.376 1 0 £.

11 "17 h 2.331 9 — 3

11 2 J O * J '

Z . ^ o 3 5 1

1 i| J T • ' i

. 2.269 9 -3 0 39.69

2.215 2 -1 2 2 . 70 2.213 2 3 0 2 4 0.74

2.182 2 3

11 1 2.144 6 0 i

CL3 y 7 . 1 7 2.141 1 1 2 0 4 42.18

2 . 1 09 5 1 2 2 42.84

2.086 8 - 2 X T J . J J 2.080 2 - 2 2 1 i .5 . " /

1 U

7

1J UT 1 . A A J . O O 2.069 2 - 1 2 3 43.72

2.065 3 2 2 0 43.81

2.055 1 -3 1 4 44.02

2.055 3 - 1 0 6 44.03

2.034 2 -2 2 2 44.50

2 . 026 7 -4 0 2 44.70

1.992 1 0 0 6 45.50

1.971 4 4 0 0 46.01

1.958 3 2 1 4 46.32

138

d (A) / hkl

X = 1.54056 A

1.899 1

1 i 2 47.87

1.892 5 -

1

1 6 48.05

1.862 3 0 2 4 48,31

1.878 6 2 2 2 4 8,42

1 . b / L' 0 4 8.6b

1.869 5 — 1^ 1 1 48.67

1.66V b -4 1 2 48,68

1.837 6 -2 1 6 49,56

1.634 2

"J J ) 3 4 9,68

1.627 1 9 0 6 4 9,87

1.626 2 1 0 49,91

1.825 4 - 4 1 3 49,94

1.817 7 -3 0 6 50.17

1.811 1 2 1^ 50,34

1 7 Q t i • / 7 1 1 8 - 3 2 2 b U . " '

1.762 1 3 2 0 51,23

1.770 9 1 2 4 51.60

1.746 1 4 4 0 2 5 2.29

1.74b 5

11 52.40

1.738 3 - 3 2 3 5 2.61

1.727 1 - 1 2 b 52.97

1.710 1 1 1 6 53.55

1.662 2 3 1 4 55.23

1.657 4 - 3 2 55.42

1.644 1

1 2 5 5.66

1.643 1 _ 1^ 1 b 55.93

1.634 1 3 2 2 56.24

1.629 1 -2 1 7 56,46

1.624 2 2 56,63

1.613 9 "• H n O 5 7.04

1.610 2 0

1 57.16

1.605 1 2 2 4 57.38

1.563 2 1 3 0 58.23

1,577 ; Q

r, 58.49

1.558 4

_ -J ~ J 2 5 9.24

1.554 3 * H 2 2 59.41

1.549 4 -

1

3 2 59.63

1.542 1 -5 1 2 59.94

1.540 4 C J 6 0.03

1 . 3 J 7 1 " 1 Q A n . n Q

1 .529 6 1^ 2 0 60.49

1.527 5 -2 0 8 60.60

1.506 2 3 1 5 61.51

1.501 5 -2 3 1 6 1.75

1.497 6 0 3 3 6 1.91

1.494 3 0 0 8 62.08

1.487 1 -5 1 4 62.41

1.463 3 « 2 3 2 62,56

1,482 1 4 2 1 62,65

1.481 3 -4 2 4 62,70
Sodium silicate, beta Na^Si^O^ - continued

d (A) I hkl

A = 1.54056 A

1.471 1 2 63.13

1.466 3 - 1 1 8 63.37

1.45V V 1 2 6 6 3.73

1.456 3 £, J 63 . w /

1 . 5 4 ^ — J1 2 6 3.99

1.447 3

11 3 64.33

1.445 7 -2 3 3 64.43

1.440 7 b G 2 64.70

1 . 4 2 f 4 — 1 65.27

1.428 2 0 6 5,31

1.427 2 6b . 33 1.424 2 - 1 2 7 6b . 47 1.420 6 M I 65.68

1.420 2 2 2 65.72

1.416 c. 2 6 5.81

1.406 Z 1 Q ti 66.45

1,396 1 0 2 7 66.99

1.381 3 -3 3 2 67.81

1,371 1 1 1J 68.36

1,369 3

Ii 6 6 8.47

1.363 1 — H n 68.84

1.350 1 -3 2 7 69.56

1.346 1 3 3 1 69.71

1.344 1 M c.

-J 69.92

1.344 1i _ r 2 1 O T • ' ^

1.343 b

" c 70.00

1.340 1 -5 2 3 70.19

1.339 3 0 3 b 70.25

1,329 1 1 £-9 / 7 0.83

1.329 2 ~ 6 Q / u • O J

1.324 4 3 7 1.13

1.322 4 5 2 0 7 1.30

1 .305 5 -6 1 2 72.3b

1.295 1 2 0 8 72.98

i • A. f 4. - 2 2 8

1.273 1 - 5 2 b 74.46

1.272 3 0 2 8 74.56

1.263 4 -4 3 1 75.13

1.253 1 " 2

1 6 75.85

I * £. J £. c. 3

•a O

-1 J / t> • T J 1.250 I 4

•1 0 76.11

1.249 2 - 4 J 3 76.13

1.247 2 -6 0 6 76.32

1.238 b 5 2 2 76.97

1 .230 1 3 2 6 77.56

1.216 1 1 2 8 78.61

1.215 1 4 1 6 78.69

1.212 1 0 4 0 78.92

1 .209 t 1 -5 1 8 79.15

, 1 .207 1 -3 3 6 79.27

d (A) / hkl

A = 1.54056 A

1.196 2

** 1 If 80.16

1.193 1 3 3 4 80.42

1.190 3 - 1 1 1 0 80.71

1.188 2 0

1^ 2 80.06

1.18 8 1

1 tj t1 8 0.88

1.185 3 O J 2 8 1.11

1.180 2 3 0 8 8 1 . b 1 1.174 1 0 3 7 82.04

1.170 3

_ T

1 i

1 nu 82.38

1 • 1 O D 1 " 6 2 8 2.74

1.160 7 Q 1 1 0 83.19

1.156 1 -4 0 1 0 83.60

1.154 1 5 1 b 83.72

1.153 1 - 2 4 2 83.84

1.14 6 3 1 8 8 4.43

1.146 1 -5 3 2 84.44

1.146 1 2 3 6 84.51

1.14 1 1 1 0 1 0 84.95

1.140 1 -5 3 3 85.04

1.136 11 4 3 85.43

1.13 1 2 3 3 b 85 . t> 1 1.128 2 -7 1 2 86.14

139
Sodium sulfide, Na^S

Structure

Cubic, FrnSm (225), Z=4, isostructural with flu- orite (CaF2). The structure was determined by Zintl et al. [1934].

Lattice parameters

a=6.539(2)A [ibid.]

Density

(calculated) l .854 g/cm^

Ttiermal parameters

Isotropic: Na 1.0

S 0.6

Scattering factors

Na+, S2- [3.3.1A] .

Scale factors

(integrated intensities) 1.930 x 10'*

Additional patterns

1. PDF card 3-933 [Zintl et al . , 1934]

Reference

Zintl ,E., A. Harder, and B.Dauth (1934). Z. Electrochem. 40, 588.

Calculated Pattern (Peak heights)

U [J^f / hkl 26(1 „ A = 1.54056 A

-3 • / / O 6 2 1 1 1

<C J • J

" 3.269 b 2 G 0 2 7.26

2.312 1 00 2 2 U 30.92

1.971 1 6 3 1 1 4 6.00

1 .888 1 2 2 2 4 8.16

1 .635 1 2 4 0 0 b6 . 22

1 . SOO s 3 3 1 6 1.80

1.462 1 4 2 0 63 . b8

1.33s 1 8 4 2 2 7 U . b D

1 . 2 b fl 3 b 1 1 +

'/ b . 4 8

1 . 1 b 6 b 4 4 0 8 3 . b ti 1.105 3 b 3 I 88.36

1 .34 6 6 2 0 96.32

.997 1 b 3 3 10 1.14

.94m 1 4 4 4 109.40

.916 2 7 1 11 1 4 . b4

.874 7 6 4 2 123.66

. B 5 1 3 7 3 1 + 129.60

. ni 7 1 8 0 0 140.92

.799 1 7 3 3 14 9.26

Calculated Pattern (Integrated)

d (A) / hkl 2ec)

A = 1.54056 A

3.77b 54 1 1 1 23. bb

3.269 4 2 0 0 2.312 1 00 2 2 0 38.92

1 .972 1 7 3 1 1 46.00

1.888 2 ? 2 2 48.17

1.63b 1 4 4 0 0 56.22

1 . son 7 3 3 1 6 1.79

1.462 1 4 2 0 63.58

1.33b 2b 4 2 2 70.49

1 .258 4 b 1 1 75.48

1.258 1 3 3 3 75.48

1.156 7 4 4 0 83.57

I . 1 05 5 5 3 1 88.36

1.034 1 0 6 2 0 96.32

.997 2 b 3 3 10 1.15

. 9 4 H 3 4 4 4 109.40

.916 2 5 5 1 1 1 4 .b4

.916 2 7 1 1 1 1 4 .b4

.874 1 6 6 4 2 1 23.6b

.851 b 7 3 1 129.60

.8bl 2 S 5 3 129.60

.817 3 8 0 U 140.91

.799 3 7 3 3 149.2b
Sodium telluride, Na.Te

Structure

Cubic, Fm3m (225), Z=4, isostructural with flu- orite (CaF2). The structure was determined by

Zintl et al. [1934].

Lattice parameters

a=7.329(3)A [ibid.]

Density

(calculated) 2.928 g/cm3

Ttiermal parameters

Isotropic: Na 1.0

Te 0.6

Scattering factors

Na+ [3.3. lA] TeO [3. 3. IB]

Scale factors

(integrated intensities) 12.74 x 10'*

Additional patterns

1. Zintl et al . [1934]

Reference

Zintl ,E., A. Harder, and B.Dauth (1934).

trochem. 40, 588.

Z. ElecCalculated Pattern (Peak heights)

d (A) I hkl ZdC)

A = 1.54056 A

H . 23 1 100 1 1 1 2 f . 9 6 3.663 1 / 2 D U 24.^0

2 . t92 65. 2 2 0 34 . b8

2.21c 4 1 3 1 1 4 ij . ti 0 2.116 4 2 2 42 . /O

1.832 1 0 4 0 0 4 9 . / 2 1.681 1 4 3 3 1 54 . b4

1.639 b 4 2 0 56.08

1 . M96 1 6 4 2 2 6 1.98

1 . 4 1 1 9 b 1 1 + 6h .^0

1.296 4 4 4 0 72.96

1.239 8 b 3 1 7 6.90

1.222 2 4 4 2 + 78.18

1 . 1 b9 b 6 2 0 63.32

1 . 1 1 H 2 b 3 3 8 7.14

1 . 1 QE- 1 6 2 2 88.40

1 .Ob 8 1 4 4 4 9 3.46

1 .026 4 7 1 1 + 9 7.28

I . C 1 6 1 6 4 0 9ti . b6

.9/9 6 4 2 10 3.72

. 9b'l 4 J

11 1 U / . 66

. 8 9 u 1 7 3 J 118.70

.889 1 8 2 0 + 12 0.16

.864 J 8 2 2 126.20

.84 6 3 7 6 1 + 13 1.06

.841 1 6 6 2 1 32 . /6

.819 2 8 4 D 140.12

.604 4 7 S 3 + 146.48

.800 2 8 4 2 148.84

141
Sodium telluride, Na^Te - continued

Calculated Pattern (Integrated)

a (A) 1 nm 0 A = 1.54056 A

4.231 1 00 1 1 1 20.98

3.664 1 9 0 U 2 4.27

2.591 Ti 2 2 u 34.59

2.210 50 3 1 1 40.80

£ . 1 1 O 2 2 2 4 2 . 7 U

1.832 1 3 0 0 4 9.72

1 A n 1 1 t 0 " I 2 0 _^ 3 1 5 4.53

1.639 8 4 2 0 56.L)7

1.496 2b 4 2 2 6 I . VB

1 u 1 n 1 1 I 1 ^ J 0 0 » ti u

1 • M 1 0 4 3 3 3 6 6 . 2 D

7 14 0 7 2.96

1.239 1 H b 3 1 76.89

I .221 I 6 0 0 78.19

\ 9 7 1 <4 2 /O.I"

I . 1 D T 9 2 Q 8 3.32

I . 1 1 u

1 * 1 1 U 3 3 1.105 2 6 2 2 88.40

1.058 2 M 4 4 93.46

i . U ^ o

I3

[ 9 7 . 2

1

I .. nU £7 Ao 7 1 1 9 7.28

2

14 Q 9 8 . i3 6 .979 1 2 6 4 2 103.72

.954 7 7 3 1 10 7.66

o c. u 5 3

.916 1 y 0 0 1 14.4b

. fi 9 t 7 3 3 1 18.70

.889 2 8 2 0 120.15

.889 2 6 4 4 120.1b

.864 ^ Q 12 6.20

.864 6 8 2 2 126,20

.8 46 8 7 5 1 1 3 1 . U6

.846 1 5 5 b 13 1,06

.84 1 2 6 6 2 132.77

.819 7 8 4 0 140.12

.804 1 1 7 5 3 146.48

.804 6 9 1 1 146.48

.800 7 8 4 2 148.84

142
CUMULATIVE INDEX TO CIRCULAR 539, VOLUMES 1, 2, 3, 4, 5, 6,

7, 8, 9, 10, MONOGRAPH 25, SECTIONS 1, 2, 3, 4, 5, 6, 8, 9, and 10

Vol. or sec. Page

4-Acetyl-2 '-fluorobiphenyl, C,4HiiOP 8m 91 Alanine. CjHiOjN 8m 93 Aluminum, Al 1 11 Aluminum antimony, AlSb 4 72 Aluminum calcium sulfate hydrate (ettringite), AljO,-6Ca0.3SO,-31HjO 8 3 Aluminum chloride, AICI3 9m 61 Aluminum chloride hexahydrate (chlor- aluminite), AlCl,.6HjO 7 3 Aluminum fluosilicate, topaz, Al2SiO,(P,OH)j Im 4 Aluminum metaphosphate, AUPO,), 2m 3 Aluminum nickel, AlNi 6m 82 Aluminum orthophosphate (berlinite), AlPO,

(trigonal) 10 3 Aluminum orthophosphate, AlPO^ (ortho- rhombic) 10 4 Aluminum oxide, (corundum), alpha Al^O, .... 9 3 .Aluminum oxide monohydrate (bohmite), alpha

AljO,.H,0 3 38 Aluminum oxide monohydrate, diaspore, beta AljOj-HjO 3 41 Aluminum silicate (muUite) 3Alj03-2SiOj 3m 3 Ammonium acetate, NH^-CHjCOj Bm 95 Ammonium aluminum fluoride, (NH,)3AlFj .... 9m 5 Ammonium aluminum selenate hydrate,

NH4AI (SeO^)j.l2HjO 9m 6 Ammonium aluminum sulfate, NH4A1(S04)2 .... 10m 5 .Ammonium aluminum sulfate dodecahydrate

(tschermigite), NH,Al(S04)j.l2HjO 6 3 Ammonium azide, NH^Nj 9 4 Ammonium bicarbonate (teschemacherite),

(NH,)HCO, 9 5 Ammonium bromide, NH,Br 2 49 Ammonium bromoosmate, (NH4)jOsBr4 3 71 Ammonium bromoplatinate, (NH4)jPtBrj 9 6 Ammonium bromoselenate, (NH,)jSeBrj 8 4 Ammonium bromotellurate, (NH4)jTeBr5 8 5 Ammonium cadmium sulfate, (NH„)5Cdj(S04)j 7m 5 Ammonium cadmium sulfate hydrate,

(NH,)jCd(SO,) j-GHjO 8m 5 Ammonium cadmium trichloride, NH^CdCl, ... 5m 6 Ammonium calcium sulfate, (NH4)2 Ca2(S04)3 Bm 7 Ammonium chloride (sal-ammoniac), NH^Cl ... 1 59 .Ammonium chloroiridate, (NH4)jIrCl, 8 6 Ammonium chloroosmate, (NH,)20sCl, Im 6 Ammonium chloropalladate, (NH,)2PdClj 8 7 Ammonium chloropalladite, (NH4)2PdCl4 6 6 Ammonium chloroplatinate, (NH4)jPtClj 5 3 Ammonium chlorostannate (NH4)2SnCl, 5 4 Ammonium chlorotellurate, (NH4)jTeClj 8 8 Ammonium chromium sulfate dodecahydrate,

NH,Cr(S04)j-12HjO 6 7 Ammonium cobalt fluoride, NH4C0P3 Bm 9 Ammonium cobalt (II) trichloride, NH4 €003 6m 5

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. Page

Ammonium copper bromide hydrate,

(NH4)2CuBr4-2H20 10m 6 Ammonium copper chloride, NH4CUCI3 7m 7 Ammonium copper chloride hydrate,

(NH4),CuCl4.2HjO 9m 8 Ammonium dihydrogen phosphate, NH4HJPO4 4 64 Ammonium fluoberyllate, (NH4)2BeF4 3m 5 Ammonium fluoborate, NH4BF4 3m 6 Ammonium fluogermanate, (NH,)jGeF, 6 8 Ammonium fluosilicate (cryptohalite),

(NH4)2SiF. 5 5 Ammonium gallium sulfate dodecahydrate,

NH4Ga(S04)2- 12HjO 6 9 Ammonium iodate , NH4IO3 10m 7 Ammonium iodide, NH,! 4 56 Ammonium iron fluoride , (NH4)3FeF4 9m 9 Ammonium iron sulfate, NH4Fe(S04)j 10m 8 Ammonium iron sulfate dodecahydrate,

NH4Fe(S04)j-12H20 6 10 Ammonium magnesium aluminum fluoride, NH4MgAlF4 10m 9 Ammonium magnesium chromium oxide hydrate,

(NH4)2Mg(CrO,) j-GHjO Bm 10 .Ammonium manganese sulfate, (NH4)jMnj(S04)3 7m B Ammonium manganese sulfate hydrate,

(NH4) 2Mn(SO,) j.6HjO Bm 12 Ammonium manganese(II) trifluoride, NH4MnF3 5m 8 Ammonium mercury chloride, NH,HgCl3

(revised) 8m 14 Ammonium metavanadate, NH4VO3 B 9 Ammonium nickel chromium oxide hydrate,

(NH4)2Ni(Cr04)2-6H20 Bm 16 Ammonium nickel (II) trichloride, NH4NiCl3 . . 6m 6 Ammonium nitrate (ammonia-niter), NH4NO3 . . 7 4 Ammonium oxalate monohydrate (oxammite)

(NH4)2Cj04-H20 7 5 Ammonium perchlorate, NH4CIO4 (ortho- rhombic) 7 6 Ammonium perrhenate, NH4Re04 9 7 Ammonium phosphomolybdate tetrahydrate,

(NH4),PO4(IVl0O,.),j-4HjO 8 10 Ammonium sulfate (mascagnite), (NH,)jS04

(revised) 9 8 Ammonium yttrium oxalate hydrate,

NH4Y(Cj04),.HjO Bm 97 Ammonium zinc fluoride, NHiZnPj 8m 18 Ammonium zirconium fluoride, (NH4)jZrF, .... 6 14 Antimony(III) fluoride, SbF3 2m 4 Antimony(III) iodide, Sblj 6 16 Antimony(III) oxide (senarmontite), Sb203

(cubic) 3 31 Antimony(III) oxide, valentinite, Sbfi,

(orthorhombic) 10 6 Antimony(IV) oxide (cervantite), SbjO, 10 8 Antimoni'(V) oxide, Sbfi^ 10 10 Antimony, Sb 3 14 Antimony scandium, SbSc 4m 44 Antimony selenide, SbjSe, 3m 7 Antimony (III) sulfide (stibnite), SbjS, 5 6 Antimony telluride, SbjTe3 3m 8 Antimony terbium, SbTb 5m 61
CUMULATIVE INDEX—Continued

Vol. or sec. Page

Antimony thorium, SbTh 4m 44 Antimony thulium, SbTm 4m 45 Antimony ytterbium, SbYb . . .- 4m 45 Antimony yttrium, SbY : 4m 46 Arsenic acid, H5AS3O10 7m 84

Arsenic, As 3 6 Arsenic(III) iodide, Asl, 6 17 Arsenic trioxide (arsenolite), As^O, (cubic) . . 1 51 Arsenic trioxide, claudetite, ASjO, (monoclinic) 3m 9 't-Ascorbic acid, C^HaOe 8m 99 Azobenzene, Ci^HioNz 7m 86 Barium aluminum oxide, BaAl^O^ 5m 11 Barium arsenate, Ba3(AsO,)j 2m 6 Barium, Ba 4 7 Barium borate, BaBgOi 3 7m 10 Barium boron oxide, high form, BaB^O., 4m 4 Barium boron oxide, BaB,,©, 4m 6 Barium bromate hydrate, Ba(Br03)2-H 2O Bm 19 Barium bromide, BaBr^ 10m 63 Barium bromide fluoride, BaBrF 10m 10 Barium bromide monohydrate, BaBrj-H^O 3m 10 Barium calcium tungsten oxide, Ba^CaWOg ... 9m 10 Barium carbonate (witherite), BaCO, (ortho- rhombic) 2 54 Barium carbonate, BaCO,(cubic) at 1075 °C . . 10 11 Barium chlorate hydrate, Ba(Cl03)2'H20 8m 21 Barium chloride, BaCl2, (orthorhombic) 9m 11 Barium chloride, BaClj, (cubic) 9m 13 Barium chloride fluoride, BaClF 10m 11 Barium fluoride, BaP2 1 70 Barium fluosilicate, BaSiF^ 4m 7 Barium iodide, Balj 10m 66 Barium molybdate, BaMoO, 7 7 Barium nitrate (nitrobarite), Ba(N03)2 1 81 Barium oxide, BaO 9m 63 Barium perchlorate trihydrate, Ba(C10,)2-3H20 2m 7 Barium peroxide, BaOj 6 18 Barium selenide, BaSe 5m 61 Barium stannate, BaSnO, 3m 11 Barium sulfate (barite), "BaSO^ (revised) 10m 12 Barium sulfide, BaS 7 8 Barium titanate, BaTiO, 3 45 Barium titanium silicate (fresnoite), BajTiSijOs 9m 14 Barium tungstate, BaWO^ 7 9 Barium zirconate, BaZr03 5 8 Beryllium, alpha. Be 9m 64 Beryllium aluminum oxide (chrysoberyl),

BeAljO„ 9 10 Beryllium aluminum silicate, beryl, Be,Al,(Si03), 9 13 Beryllium calcium oxide, Be^jCajjOj, 7m 89 Beryllium chromium oxide, BeCr^O^ 10 12 Beryllium cobalt, BeCo 5m 62 Beryllium germanate, BejGeO, 10 13 Beryllium lanthanum oxide, Be2La205 9m 65 Beryllium niobium, Be2Nb

.

7m 92

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Beryllium orthosilicate, phenacite, BeSijO, . . 8 Beryllium oxide (bromellite), BeO 1 Beryllium palladium, BePd 5m

Bis (o-dodecacarborane), C4B2„H22 6m

Bismuth, Bi 3 Bismuth cerium, BiCe 4m

Bismuth dysprosium, BiDy 4m

Bismuth erbium, BiEr 4m

Bismuth fluoride, BiF, Im Bismuth holmium, BiHo 4m

Bismuth(III) iodide, Bilj 6 Bismuth lanthanum, BiLa 4m

Bismuth neodymium, BiNd 4m

Bismuth orthophosphate, BiPO, (monoclinic) 3m

Bismuth orthophosphate, BiPO, (trigonal) .... 3m

Bismuth ortho vanadate, low form, BiVO^

(tetragonal) 3m

Bismuth ortho vanadate, high form, BiVO^

(monoclinic) 3m

Bismuth oxybromide, BiOBr 8 Bismuth oxychloride (bismoclite), BiOCl .... 4 Bismuth oxyiodide, BiOI 9 Bismuth praseodymium, BiPr 4m

Bismuth sulfide (bismuthinite), BijS, (revised) 5m

Bismuth telluride, BiTe 4m

Bismuth telluride (tellurobismuthite), 612X63 3m

Bismuth trioxide (bismite), alpha BijOj 3m Boron oxide, Bfi„ phase 1 10m

Cadmium, Cd 3 Cadmium ammine chloride, Cd(NH3)2Cl2 10m

Cadmium bromide, CdBr^ 9 Cadmium carbonate (otavite), CdC03 7 Cadmium cerium, CdCe 5m Cadmium chloride, CdClj 9 Cadmium chromite, CdCr^O^ 5m Cadmium cyanide, Cd(CN)2 2m Cadmium fluoride, CdFj 10m Cadmium imidazole nitrate, Cd(C3H,N2)6(N03)2 8m

Cadmium iron oxide, CdFCjO^ 9m

Cadmium lanthanum, CdLa , 5m Cadmium manganese oxide, CdMn204 10m

Cadmium molybdate, CdIVIoO„ 6 Cadmium nitrate tetrahydrate,

Cd(N03)2-4H20 7m Cadmium oxide, CdO 2 Cadmium oxide, CdO (ref. standard) 8m

Cadmium perchlorate hexahydrate,

Cd(C10,)2-6H,0 3m

Cadmium praseodymium, CdPr 5m Cadmium selenide, CdSe (hexagonal) 7 Cadmium sulfate, CdSO^ 3m

Cadmium sulfate hydrate, 3CdS04 -SHjO 6m

Cadmium sulfate monohydrate, CdS04-H20 ... 6m

Cadmium sulfide (greenockite), CdS 4 Cadmium telluride, CdTe 3m

Cadmium tungstate, CdWO, 2m

Calcium, Ca 9m

Calcium aluminate, 12CaO-7Al203 9 Calcium aluminum germanate, Ca3Alj(Ge04)3 10 Calcium aluminum oxide, Ca,ALO, 5

Page

1136

62

72046

47

47

748

20

4849

1113

14

141454

1649

1350

161670

1014

17

11 63

1816

815

23

16

63

16

21

93

27

2

1964

1220

8

1015

21

868

20

1510

144
CUMULATIVE INDEX—Continued

Vol. or

sec. Page

Calcium bromide hexahydrate, CaBr2-6H20 ... 8 15 Calcium caibonate (aragonite), CaCO,

(orthorhombic) 3 53 Calcium carbonate (calcite) CaCOj (hexagonal) 2 51 Calcium chloride fluoride, CaClF 10m 17 Calcium chromate, CaCrO, 7 13 Calcium chromium germanate, Ca3Cr2(GeO,)3 10 16 Calcium chromium silicate (uvarovite), Ca,Crj(SiO,), 10 17 Calcium fluoride (fluorite), CaF^ 1 69 Calcium fluoride phosphate (fluorapatite), Ca^FCPO.,), 3m 22 Calcium formate, CaCHCOj)^ 8 16 Calcium gallium germanate, Ca3Ga2(GeOj3 . . . 10 18 Calcium hydroxide (portlandite), CaCOH)^ .... 1 58 Calcium iron germanate, CajFe^CGeO,), 10 19 Calcium iron silicate (andradite), CajFe^SijO^j 9 22 Calcium iron silicate hydroxide, julgoldite, Ca2Fe3Si30io (OH,0)2(OH)2 10m 72 Calcium magnesium silicate (diopside),

CaMgCSiOj)^ 5m 17 Calcium malate hydrate, C,H,Ca O5 •2H2O 10m 76 Calcium molybdate (powellite), CaMoO, 6 22 Calcium nitrate, Ca (NOj)j 7 14 Calcium oxide, CaO 1 43 Calcium phosphate, beta-pyro-, CajP^O, 7m 95 Calcium platinum oxide, Ca4PtOs 10m 18 Calcium selenide, CaSe 5m 64 Calcium sulfate (anhydrite), CaSO^ 4 65 Calcium sulfide (oldhamite), CaS 7 15 Calcium telluride, CaTe 4m 50 Calcium titanium oxide (perovskite),

CaTiOj 9m 17 Calcium tungstate, scheelite, CaWO^ 6 23 Calcium tungsten oxide, CajWO^ 9m 19

Carbon, diamond, C 2 5 Cerium, antimony CeSb 4m 40 Cerium arsenate, CeAsO^ 4m 8 Cerium arsenide, CeAs 4m 51

Cerium(IlI) chloride, CeCl, Im 8 Cerium copper, CeCu^ 7m 99

Cerium(III) fluoride, CeF, 8 17 Cerium magnesium, CeMg 5m 65 Cerium magnesium nitrate 24-hydrate,

CejMg,(N03),j-24H20 10 20 Cerium niobium titanium oxide (eschynite),

CeNbTiO, 3m 24 Cerium nitride, CeN 4m 51 Cerium(IV) oxide (cerianite), CeOj 1 56 Cerium phosphide, CeP 4m 52

Cerium(III) vanadate, CeVO„ Im 9 Cerium zinc, CeZn 5m 65 Cesium aluminum sulfate dodecahydrate,

CsAl(S0<)j-12H,0 6 25 Cesium beryllium fluoride, CsBeF3 9m 69 Cesium bromate, CsBrO, 8 18 Cesium bromide, CsBr 3 49

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Cesium bromoo.smate(lV), Cs^OsBr, 2m 10 Cesium bromoplatinate, Cs^PtBr^ 8 19 Cesium bromoselenate , CSjSeBr^ 8 20 Cesium bromotellurate, Cs^TeBr^ 9 24 Cesium cadmium bromide,

CsCdBrj (hexagonal) 10m 20 Cesium cadmium trichloride, CsCdCl,

(hexagonal) 5m 19 Cesium calcium fluoride, CsCaFj 8m 25 Cesium calcium sulfate, Cs2Caj(S04)3 .. 4 ... . 7m 12 Cesium calcium trichloride, CsCaCl3 5m 21 Cesium cerium chloride, CSjCeCl^ 7m 101 Cesium chlorate, CsClO, 8 20 Cesium chloride, CsCl 2 44 Cesium chloroosmate(IV), CSjOsCl^ 2m 11 Cesium chloroplatinate, Cs2PtCl5 5 14 Cesium chlorostannate, Cs^SnCl^ 5 16 Cesium chromate, Cs2CrO, 3m 25 Cesium chromium sulfate dodecahydrate,

CsCr(S04)j-12H20 8 21 Cesium cobalt (II) trichloride, CSC0CI3 6m 11 Cesium copper sulfate hexahydrate,

Cs,Cu(SO,)2-6H,0 7m 14 Cesium copper(ll) trichloride, CSCUCI3 5m 22 Cesium dichloroiodide, CslClj 3 50 Cesium fluoantimonate, CsSbF^ 4m 9 Cesium fluoborate, CsBF, 8 22 Cesium fluogermanate, Cs^GeFj 5 17 Cesium fluoplatinate, Cs^PtF^ 6 27 Cesium fluoride, CsF 3m 26 Cesium fluosilicate, CSjSiFj 5 19 Cesium gallium sulfate dodecahydrate,

CsGa(SO,)j-12H20 8 23 Cesium iodine bromide, CsI^Br 7m 103 Cesium iodide, Csl 4 47 Cesium iron sulfate dodecahydrate,

CsFe(SO„)j-12H,0 6 28 Cesium iron sulfate hexahydrate,

Cs,Fe(SOj2-6H,0 7m 16 Cesium lead fluoride, CspbFj 8m 26 Cesium lead(II) trichloride, CsPbCl3

(tetragonal) 5m 24 Cesium lithium^cobalt cyanide,

CsLiCo(CN), 10m 79 Cesium lithium fluoride, CsLiF^ 7m 105 Cesium magnesium chromium oxide,

Cs2Mg2(Cr04)3 8m 27 Cesium magnesium chromium oxide hydrate,

CSjMg(Cr04)2-6H20 8m 29 Cesium magnesium sulfate hexahydrate,

CSjMg(S04)j-6H20 7m 18 Cesium manganese fluoride, CsMnFj 10m 21 Cesium manganese sulfate hexahydrate,

Cs,Mn(S04)j-6H20 7m 20 Cesium mercury chloride, CsHgCl, 7m 22 Cesium nickel sulfate hexahydrate,

CSjNi(S04)2-6H20 7m 23 Cesium nickel (II) trichloride, CsNiClj 6m 12 Cesium nitrate, CsNO, 9 25 Cesium perchlorate, CsClO,, (orthorhombic) Im 10 Cesium strontium trichloride, CsSrClj 6m 13

145
CUMULATIVE INDEX—Continued

Vol. or sec. Page

esium sulfate Cs^SO, 7 17 esium vanadium sulfate dodecahydrate,

CsV(SO0j-12HjO Im 11 esium zinc sulfate hexahydrate,

Cs,Zn(SO.),-6H20 7m 25 hromium, Cr 5 20 hromium fluoride, Cr^P, 7m 108 hromium fluoride, CrFj 10m 81 hromium(III) fluoride trihydrate, CrPj-SH^O 5m 25 hromium iridium 3:1, Cr3lr 6m 14 hromium orthophosphate, alpha, CrPO^ 2m 12 hromium orthophosphate, beta, CrPO^ 9 26

hromium(III) oxide, Cr^Oj 5 22 hromium rhodium 3:1, CrjRh 6m 15 hromium silicide, Cr,Si 6 29

obalt, Co (cubic) 4m 10 obalt aluminum oxide, CoAl^O, 9 27

obalt ammine iodide, Co(NH3)6l3 10m 83 obalt antimony oxide, CoSbjO^ 5m 26

obalt arsenide (skutterudite), CoAs, 10 21

obalt(II) carbonate (spherocobaltite),

Coco, 10 24

obalt chromium oxide, CoCrjO, 9m 21 obalt diarsenide, CoAs^ (revised) 4m 10 obalt fluoride, CoPj 10m 85

obalt fluosilicate hexahydrate,

CoSiF^-eHjO 3m 27 obalt gallate, CoGajO„ 10 27

obalt germanate, COjGeO,, 10 27

obalt iodide, Col^ 4m 52

obalt iron arsenide (safflorite), CoFeAs, ... 10 28

obalt iron oxide, CoPe^O, 9m 22

obalt mercury thiocyanate, Co[Hg(CNS)J ... 2m 13

obalt(II) oxide, CoO 9 28 obaltdl. III) oxide, Co,0^ 9 29 obalt perchlorate hexahydrate,

Co(C10„)j-6HjO .3m 28

obalt silicate, Co^SiO, (orthorhombic) .4m 11 obalt sulfate, beta, CoSO, 2m 14 obalt titanate, CoTiO, .4m 13 obalt tungstate, CoWO, ,4m 13

opper, Cu 1 15 opper ammine selenate, Cu(NH3)4SeO„ 10m 87 opper ammine sulfate hydrate,

Cu(NH3),SO,-H20 10m 90

opper antimony oxide, CuSbjO^ 5m 27

opper(I) bromide, CuBr 4 36 opper carbonate, basic, azurite, CU,(0H),(C03), 10 30

opper carbonate, basic, (malachite),

CU,(OH),CO, 10 31 opper (I) chloride (nantokite), CuCl 4 .35 opper glutamate dihydrate,

CuC,H,NO,-2H20 7m 110

opper(I) iodide (marchite), Cul 4 38 opper (I) oxide (cuprite), CUjO 2 23

opper(II) oxide (tenorite), CuO 1 49 opper phosphate, alpha-pyro-, CUjPjO, 7m 113

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Copper pyrazole chloride, Cu(C3H,N2)4Cl2 ... 8m 31 Copper sulfate (chalcocyanite), CuSO, 3m 29

Copper(II) sulfide (covellite), CuS 4 13 Copper uranium oxide, CuUO, 10m 93 Dibenzoylmethane, C,5H,jOj 7m 115 Dysprosium antimony, DySb 4m 41 Dysprosium arsenate, DyAsO, 3m ,30 Dysprosium arsenide, DyAs 4m 53 Dysprosium gallium oxide, Dy,Ga2(GaO,)5 .... 2m 15 Dysprosium nitride, DyN 4m 53 Dysprosium sesquioxide, Dy^O, 9 30 Dysprosium telluride, DyTe ,4m 54 Dysprosium vanadate, DyVO, ,4m 15 Erbium antimony, ErSb 4m 41 Erbium arsenate, ErAsO, ,3m ,31 Erbium arsenide, ErAs 4m 54 Erbium gallium oxide, Er,Gaj(GaO,), Im 12 Erbium manganite, ErMnO, 2m 16 Erbium nitride, ErN 4m 55 Erbium phosphate, ErPO, 9 ,31 Erbium sesquioxide, ErjO, 8 25 Erbium telluride, ErTe 4m 55 Erbium vanadate, ErVO, 5m 29 Europium arsenate, EuAsO, 3m 32

Europium(III) chloride, EuCl, Im 13 Europium gallium oxide, Eu3Gaj(GaO,), 2m 17 Europium nitride, EuN 4m 56 Europium oxide, EuO 4m 56 Europium oxychloride, EuOCl Im 13 Europium(III) vanadate, EuVO„ ,4m 16 Gadolinium antimony, GdSb 4m 42 Gadolinium arsenate, GdAsO, .4m 17 Gadolinium arsenide, GdAs 4m 57 Gadolinium chloride hexahydrate,

GdClj-BHjO 7m 118 Gadolinium fluoride, GdF, Im 14 Gadolinium gallium oxide, Gd3Ga2(Ga04), .... 2m 18 Gadolinium indium, Gdin 5m 67 Gadolinium nitride, GdN 4m 57 Gadolinium oxide, Gd^O, Im 16 Gadolinium oxychloride, GdOCl Im 17 Gadolinium titanium oxide, GdjTiOj 8m 32 Gadolinium vanadate, GdVO, 5m 30 Gallium, Ga 2 9 Gallium antimonide, GaSb 6 30 Gallium arsenide, GaAs 3m 33 Gallium oxide, alpha, Ga^O, 4 25 Gallium phosphate hydrate, GaP04-2H20 8m 34 Gallium phosphate («-quartz type), GaPO,. .. . 8 27 Germanium, Ge 1 18 Germanium dioxide, GeO^ (hexagonal)

(low form) 1 51 Germanium dioxide, GeO^ (tetragonal)

(high form) 8 28 Germanium iodide, Gel^ 4m 58 Germanium(IV) iodide. Gel, 5 25 Glyoxime, H2C2(NOH)2 8m 102 Gold, Au 1 33 Gold antimony 1;2 (aurostibite), AuSbj 7 18 Gold(I) cyanide, AuCN 10 33 Gold dysprosium, AuDy 5m 66

146
CUMULATIVE INDEX—Continued

Vol. or sec. Page Gold holmium, AuHo 5m 68 Gold magnesium, AuMg 6m 83 Gold niobium 1:3, AuNbj 6m 16 Gold potassium cyanide, AuK(CN)2 8m 36 Gold tin, l;l AuSn 7 19 Gold titanium 1:3, AuTij 6m 17 Gold vanadium 1:3, AuV, 6m 18 Hafnium, Hf 3 18 Hexamethylenediammonium adipate,

C,jH„NjO, 7m 121 Holmium arsenate, HqAsO^ 3m 34 Holmium ethylsulfate nonahydrate,

Ho[(CjH,)SOj,-9HjO Im 18 Holmium fluoride, HOF J 10m 23 Holmium nitride, HoN 4m 58 Holmium selenide, HoSe 4m 59 Holmium sesquioxide, HO2O3 9 32 Holmium vanadate, HoVO^ 4m 18 Hydrogen borate, beta, HBOj 9m 71 Hydrogen iodate, HI3O, 8m 104 Hydroquinone, gamma, C^HeOj 8m 107 Imidazole nickel nitrate, (C3H„Nj)5Ni(NO,)j. . 7m 27 Imidazole zinc chloride, (C3H<N2)j ZnCl, .... 7m 123

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 Iodic acid, HIO, 5 28

Iodine, Ij 3 16

Iridium, Ir 4 9 Iridium dioxide, IrOj 4m 19 Iridium niobium 1:3, IrNbj 6m 19 Iridium titanium 1:3, IrTi, 6m 20

Iridium vanadium 1:3, IrV, 6m 21

Iron, alpha Fe 4 3 Iron arsenide, FeAs Im 19

Iron arsenide (loellingite), FeAs, 10 34

Iron bromide, FeBr^ 4m 59

Iron iodide, Felj 4m 60

Iron oxalate hydrate

(humboldtine) FeC20,-2H20 10m 24

Iron(n,III) oxide (magnetite), FejO^ 5m 31

Iron sulfate hydrate (melanterite), FeS04-7H20 8m 3 8 Iron sulfate hydroxide, butlerite, FeSO,(OH)-2H20 10m 95

Iron sulfide (pyrite), FeS^ 5 29

bis-(N-Isopropyl-3-ethylsalicylaldiminato)

palladium, (C,jH„NO)jPd. 7m 144 Lanthanum antimony, LaSb 4m 42 Lanthanum arsenate, LaAsO^ 3m 36 Lanthanum arsenide, LaAs ,4m 60 Lanthanum borate, LaB03 Im 20 Lanthanum chloride, LaCl, Im 20 Lanthanum fluoride, LaF3 7 21 Lanthanum magnesium, LaMg 5m 69 Lanthanum magnesium nitrate 24-hydrate,

LajMg3(N03),j.24HjO Im 22

m—Monograph 25 . A mineral name in ( ) indicates a synthetic sample .

Vol. or sec. Page

Lanthanum niobium titanium oxide, LaNbTiO^ 3m 37 Lanthanum nitrate hydrate, La(N03)3-6H20 ... Bm 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 boron oxide, PbB^O, 4m 19 Lead bromide, PbBrj 2 47 Lead bromide fluoride, PbBrF 10m 25 Lead carbonate (cerrussite), PbCOj 2 56 Lead chloride (cotunnite), PbCl, 2 45 Lead fluochloride (matlockite), PbFCl 1 76 Lead fluoride, alpha PbFj (orthorhombic) .... 5 31 Lead fluoride, beta PbFj (cubic) 5 33 Lead fluoride iodide, PbFI 10m 26 Lead formate, PWHCOj)^ 8 30

Lead(II) iodide, Pbl^ 5 34 Lead molybdate (wulfenite), PbMoO, 7 23 Lead monoxide (litharge), PbO (red) tetrag- onal 2 30 Lead monoxide (massicot), PbO (yellow)

(orthorhombic) 2 32 Lead nitrate, PWNOj)^ 5 36

Lead(Il, III) oxide (minium), Phfi^ 8 32 Lead oxide sulfate, PbjO^SO, 10m 27

l ead oxybromide, Pb,OjBrj 5m 32 Lead phosphate hydrate, Pb5(PO,)30H 8 33 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 titanate, PbTiO, 5 39 Lead tungstate (stolzite), PbWO, (tetragonal)

(revised) 5m 34 Lead uranium oxide, PbjUO^ 8m 109 Lithium aluminum, Li^Al^ 10m 98 Lithium aluminum fluoride, alpha, LijAlFe... 8m 111 Lithium arsenate, Li3AsO^ 2m 19 Lithium azide, LiN, 8m 113 Lithium barium trifluoride, LiBaF, 5m 35 Lithium beryllium fluoride, LijBeF, 7m 126 Lithium borate, LiaB,©, 8m 114 Lithium bromide, LiBr 4 .30 Lithium carbonate, LiiCOj 8m 42 Lithium chloride, LiCl 1 62 Lithium fluoride, Li F 1 61 Lithium gallium oxide, LiGaO^ 10m 31 Lithium iodate, LilO, 7 26 Lithium iodate, Lil03(tetragonal) 10m 33 Lithium molybdate, LijMoO, (trigonal) Im 23 Lithium niobate, LiNbOj 6m 22 Lithium nitrate, LiN03 7 27 Lithium oxalate, Li2Cj04 10m 34 Lithium oxide, Li^O Im 25 Lithium perchlorate trihydrate, LiC10,.3HjO 8 34 Lithium phosphate, low form (lithiophosphate), LijPO, (orthorhombic) revised 4m 21 Lithium phosphate, high form, Li3P04 3m 39

147
CUMULATIVE INDEX—Continued

Vol. or sec. Page Lithium rubidium fluoride, LiRbFj 7m 128 Lithium selenide, LijSe 10m 100

Lithium sodium aluminum fluoride, cryolithionite , LijNajAljFu 9m 23 Lithium sodium sulfate, LiNaSO, 6m 24 Lithium sulfate, LijSO, 6m 26 Lithium sulfate monohydrate, Li2SO<-H20 .... 4m 22 Lithium sulfide, LijS 10m 101 Lithium telluride, LijTe 10m 102 Lithium trimetaphosphate trihydrate,

LijPjO.-SHjO 2m 20 Lithium tungstate, Li^WO, (trigonal) Im 25 Lithium tungstate hemihydrate, Li^WO^-'^Hp 2m 20 Lithium uranium fluoride, LiUF, 7m 131 LutetLum arsenate, LuA.sO, 5m 36 Lutetium gallium oxide, Lu3Ga2(GaO^)3 2m 22 Lutetium manganite, LuMnOj 2m 23 Lutetium nitride, LuN 4m 62 Lutetium oxide, Lu^O, Im 27 Lutetium vanadate, LuVO^ 5m 37 Magnesium, Mg 1 10 Magnesiun aluminum oxide (spinel),

MgAljO, (revised) 9m 25 Magnesium aluminum silicate (pyrope),

Mg3Al,(SiOj3 4m 24 Magnesium aluminum silicate (low cordierite), MgjAl^SijOjg (orthorhombic) Im 28 Magnesium aluminum silicate (high cordierite), Mg^Al^SijO,, (hexagonal) Im 29 Magnesium ammonium phosphate hexahydrate (struvite), MgNH^PO^-enp 3m 41 Magnesium boron oxide, Mg^BjO, (triclinic) . . 4m 25 Magnesium bromide, MgBr^ 4m 62 Magnesium carbonate (magnesite), MgCOj .... 7 28 Magnesium chloride dodecahydrate,

MgClj-12H20 7m 135 Magnesium chromite (picrochromite),

MgCrjO^ 9 34 Magnesium fluoride (sellaite), MgF^ 4 33 Magnesium gallate, MgGajO, 10 36 Magnesium germanate, Mg^GeO, (cubic) 10 37 Magnesium germanate, Mg^GeO^ (ortho- rhombic) 10 38 Magnesium hydrogen phosphate trihydrate,

newberyite, MgHPO,'3H20 7m 139 Magnesium hydroxide (brucite), Mg(OH)2 6 30 Magnesium iron carbonate hydroxide hydrate,

pyroaurite, Mg4Fe2C03(OH)i(,-4H20, phase II 10m 104 Magnesium iron carbonate hydroxide hydrate,

sjogrenite, Mg6Pe,C03(OH),6-4H20, phase 1 10m 103 Magnesium manganese oxide, MgMn^O, 10m 35 Magnesium molybdate, MgMoO„ 7m 28 Magnesium nickel oxide, MgNiOj 10m 36 Magnesium oxide (periclase), MgO 1 37 Magnesium perchlorate hexahydrate,

Mg(C10J,-6H20 7m 30 Magnesium phosphate , alpha, MgjPjO, 9m 73 Magnesium selenide, MgSe 5m 70

m—Monograph 2 5. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Magnesium selenite hydrate, MgSeOj'eHjO. .. Jm 116 Magnesium silicate, enstatite, MgSiOj 6 32 Magnesium silicate (forsterite), Mg^SiO^ l 83 Magnesium silicate fluoride (norbergite),

MgjSiC-MgFj 10 39 Magnesium silicate fluoride (humite), 3MgjSiO,.MgF2 Im 30 Magnesium sulfate heptahydrate (epsomite),

MgSO,-7HjO 7 30 Magnesium sulfide, MgS 7 31 Magnesium sulfite hydrate, MgSOj.eHjO 9m 26 Magnesium tin, Mg^Sn 5 41 Magnesium tin oxide, MgjSnO^ 10m 37 Magnesium titanate (geikielite), MgTi03 5 ,43 Magnesium tungstate, MgWO, 1 84 Manganese, alpha, Mn 7m 142 Manganese aluminate (galaxite), MnAl^O, .... 9 35 Manganese bromide, MnBr^ 4m 63 Manganese(II) carbonate (rhodochrosite),

MnCOj 7 32 Manganese chloride (scacchite), MnClj 8m 43 Manganese chloride hydrate, MnCl2.4HjO .... 9m 28 Manganese cobalt oxide. MnCOjO^ 9m 30 Manganese ferrite (jacobsite), MnFep^ 9 36 Manganese fluoride, MnF2 10m 105 Manganese iodide, Mnl, 4m 63 Manganese oxide (hausmannite), Mn304 10m 38 Manganese oxide (pyrolusite), beta, MnOj .... 10m 39

Manganese(II) oxide (manganosite), MnO 5 45

Manganese(lll) oxide (partridgeite), Mnj03 ... 9 37 Manganese selenide, MnSe 10 41 Manganese sulfide (alabandite), alpha MnS. . . 4 11 Manganese(II) tungstate (huebnerite), MnWO, 2m 24 Manganese vanadiun oxide, Mn^V^O, 9m 75 Mercury amide chloride, HgNHjCl 10m 40

Mercury bromate, Hg(Br03)j 10m 107 Mercury bromide, HgBr^ 10m 110

Mercury(I) bromide, Eg^Br^ 7 33 Mercury(I) chloride (calomel), HgjClj 1 72

Mercury(II) chloride. HgCl^ 1 73

Mercury(II) cyanide, Hg(CN)j 6 35

Mercury(Il) fluoride, HgF^ 2m 25

Mercury(I) iodide, Hgl 4 49 Mercury iodide, Hglj (tetragonal) (revised) ... 7m 32 Mercuiy magnesium, HgMg 6m 84

Mercury(ll) oxide (montroydite) HgO (revised) 9 ,39 Mercury phthalate. C6H^(COOHg)j 10m 113

Mercury(ll) selenide (tiemannite), HgSe 7 35

Mercury(II) sulfide (cinnabar), HgS (hex- agonal) 4 17 Mercury(II) sulfide (metacinnabar), HgS

(cubic) 4 21 Mercury sulfide chloride, alpha, Hg3S2Cl2 ... . 8m 118 Metaboric acid, HBOj (cubic) 4m 27 Methanesulfonanilide, C^H5-NH-S02CH3 9m 78 N-methylphenazinium tetracyanoquinodimethanide, CjiH^N^ 7m 146 Molybdenum, Mo 1 20 Molybdenum arsenide, MO2AS3 10m 115 Molybdenum disulfide (molybdenite), MoSj ... 5 ,47 Molybdenum osmium 3:1, MO3OS 6m 28

148
CUMULATIVE INDEX—Continued

Vol. or sec. Page

Molybdenum trioxide (molybdite), MoO, 3 30 2-Naphthylamine. n-phenyl-, C,(,H,3N 6m 29 Neodymium antimony, NdSb 4m 43 Neodynium arsenate, NdAsO, 4m 28 Neodymium arsenide. NdAs 4m 64 Neodymium borate, NdBO, Im 32 Neodymium chloride, NdCl, Im 33 Neodymium ethylsulfate nonahydrate,

NdL(CjH5)SOj,-9HjO 9 41 Neodymium fluoride, NdF, 8 36 Neodymium gallium oxide, Nd3Gaj(Ga04)3 .... Im 34 Neodymium oxide, Nd^O, 4 26 Neodymium oxychloride, NdOCl 8 .37 Neodymium selenide, NdSe 5m 71 Neodymium vanadate, NdVO^ 4m 30 Neptunium nitride, NpN 4m 64

Nickel. Ni 1 13 Nickel aluminate, NiAljO„ 9 42 Nickel arsenic 1;2 (rammelsbergite), NiASj. . . 10 42 Nickel arsenic sulfide (gersdorffite), NiAsS . . Im 35 Nickel bromide. NiBrj 10m 119

Nickel(II) carbonate, NiCO, (trigonal) Im .36 Nickel chloride, NiClj 9m 81 Nickel ferrite (trevorite), NiPe^O, 10 44 Nickel fluoride, NiPj 10m 121 Nickel fluosilicate hexahydrate, NiSiPj-eH^O 8 38 Nickel gallate. NiGajO, 10 45 Nickel germanate, Ni^GeO^ 9 43

Nickel(II) oxide (bunsenite), NiO 1 47 Nickel phosphide , Ni, 2 P5 9m 83 Nickel pyrazole chloride, Ni(C3H4N2)4Clj .... 8m 44 Nickel sulfate, NiSO, 2m 26 Nickel sulfate hexahydrate (retgersite), NiSO,-6HjO 7 36 Nickel sulfide, millerite, NiS Im 37 Nickel tungstate, NiWO, 2m 27 Nickel yttrium, Ni3Y 10m 123 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, PdHo.,,,^ 5m 72 Palladium oxide, PdO 4 27 Palladium vanadium 1:3, PdVj 6m 32 Phosphorus bromide. PBr, 7m 150 Phosphorus oxide (stable form I), P,Os, (orthorhombic) 9m 86 Phosphorus oxide (stable form II). P2O5

,

(orthorhombic) 9m 88 Phosphorus oxide (metastable form), P4O10, (rhombohedral) 9m 91 Pimelic acid. CH.jO. 7m 153 Platinum. Pt 1 31 Platinum titanium 1:3, PtTij 6m 33 Platinum vanadium 1:3, PtV3 6m 34 Plutonium arsenide, PuAs 4m 65

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Plutonium phosphide, PuP 4m 65 Plutonium telluride, PuTe 4m 66 Potassium acid phthalate,

C,H4(C0OH)(CO0K) 4m 30 Potassium aluminum sulfate, KAl (SO,)j 9m 31 Potassium aluminum sulfate dodecahydrate,

(alum), KAl(S04)j-12HjO 6 36 Potassium barium nickel nitrite, KjBaNi (NGj), 9m 32 Potassium borohydride, KBH, 9 44 Potassium bromate, KBrO, 7 38 Potassium bromide, KBr 1 66 Potassium bromide chloride, KBto.sCIo.s .... 8m 46 Potassium bromoplatinate, KjPtBr^ 8 40 Potassium bromoselenate, K^SeBr^ 8 41 Potassium cadmium fluoride, KCdP3 8m 47 Potassium cadmium sulfate, K^Cd^ (804)3 •••• '^'^i 34 Potassium cadmium trichloride, KCdCl3 5m 38 Potassium calcium carbonate (fairchildite), K2Ca(C03)2 8m 48 Potassium calcium chloride (chlorocalcite). KCaClj 7m 36 Potassium calcium fluoride, KCaPj 8m 49 Potassium calcium magnesium sulfate, K2CaMg(S04), 7m 37 Potassium calcium nickel nitrite, KjCaNi(NOj), 9m 33 Potassium calcium sulfate, KjCa^ (804)3 39 Potassium chlorate, KCIO, 3m 42 Potassium chloride (sylvite), KCl 1 35 Potassium chloroplatinate, K^PtCl^ 5 49 Potassium chlororhenate, KjReClj 2m 28 Potassium chlororuthenate(IV), KjRuClj 10 46 Potassium chlorostannate, K^SnCl^ 6 38 Potassium chromium sulfate dodecahydrate.

KCr(S04)j-12H20 6 39 Potassium cobalt (11) sulfate, K^COj (804)3 • • • 6m 35 Potassium cobalt (II) trifluoride, KC0P3 6m 37 Potassium cobaltinitrite, K,Co(N02)j 9 45 Potassium copper chloride, KCuCl, 7m 41 Potassium copper chloride hydrate

(mitscherlichite), K2CUCI4.2H2O 9m 34 Potassium copper (II) trifluoride, KCuFj 6m 38 Potassium cyanate, KCNO 7 39 Potassium cyanide, KCN 1 77 Potassium hydrogen diformate KH (HCOO)2 . . 9m 93 Potassium dihydrogen arsenate, KH^AsO, .... Im 38 Potassium dihydrogen phosphate, KH2PO4 ... 3 69 Potassium fluogermanate, K2GeF^ 6 41 Potassium fluoplatinate, KjPtP^ 6 42 Potassium fluoride, KP 1 64 Potassium fluosilicate (hieratite), K28iPj .... 5 50 Potassium fluotitanate, K2TiP5 7 40 Potassium heptafluozirconate, KjZrP, 9 46 Potassium hydroxide, KOH at 300 °C 4m 66 Potassium hydro .xy-chlororuthenate,

K4RU2Cl,oO-H20 10 47 Potassium iodide, KI 1 68 Potassium iron cyanide, K3Fe (CN)^ 9m 35 Potassium iron fluoride, KjPePj 9m 3" Potassium iron (II) trifluoride, KPeP3 6m 39

149
CUMULATIVE INDEX—Continued

Vol. or

sec. Potassium lithium sulfate, KLiSO^ .3m Potassium magnesium chloride hydrate

(carnallite), RMgClj-GHjO 8m

Potassium magnesium chromium oxide,

KaMgjCCrOj 8m

Potassium magnesium fluoride, K2MgP4 10m

Potassium magnesium selenate hydrate,

KjMgCSeOJj-eHjO 10m

Potassium magnesium sulfate (langbeinite),

KjMgj (SO^j 6m

Potassium magnesium sulfate hydrate

(picromerite), KaMgCSO^j-BH jO 8m

Potassium magnesium trifluoride, KMgPj .... 6m

Potassium manganese (II) sulfate (manganolangbeinite), K2Mnj(S04)3 6m

Potassium manganese (II) trifluoride, KMnP, 6m

Potassium nickel fluoride, KNiF, 7m

_ Potassium nickel fluoride, K^NiP^ 10m

Potassium nickel (II) sulfate, K2Ni2(S04)3 6m

Potassium niobium fluoride, KzNbP, 8m

Potassium nitrate (niter), KNO, 3 Potassium nitrite, KNOj 9m

Potassium nitroso chlororuthenate,

KjRuCljNO 2m

Potassium oxalate hydrate, K^CjO^.H^O 9m

Potassium oxalate perhydrate, KjCjO^.HjOj .. 9m

Potassium oxide, Kfi 10m

Potassium perchlorate, KCIO^ 6 Potassium perchromate, K3CrO, 3m

Potassium periodate, KIO, 7 Potassium permanganate, KMnO, 7 Potassium perrhenate, KReO^ 8 Potassium phosphomolybdate tetrahydrate,

K2P04(MoOj)i2-4H20 8 Potassium selenate , KjSeO, 9m

Potassium selenide, KjSe 10m

Potassium sodium aluminum fluoride (elpasolite), KjNaAlP^ 9m

Potassium sodium sulfate, KNaSO^ 6m

potassium sodium sulfate, K.eyNai^jjSO, .... 6m

Potassium sodium sulfate (aphthitalite),

K3Na(SO,)2 '. 6m

Potassium sulfate, 9m

Potassium sulfate (arcanite), K^SO^ 3 Potassium sulfide, K^S 10m

Potassium telluride, K^Te 10m

Potassium thiocyanate, KCNS 8 Potassium vanadium oxide, KV3O5 8m

Potassium zinc decavanadate 16 hydrate,

KjZnjVi,Ojj-16HjO 3m

Potassium zinc fluoride, KZnF, 5 Potassium zinc fluoride, K^ZnP, 10m

Potassium zinc sulfate hexahydrate,

KjZn(S04)2-6HjO 7m

Potassium zinc sulfate, K^Zu^iSO^)^ 6m

Praseodymium antimony, PrSb 4m

Praseodymium arsenate, PrAsO^ 4m

Praseodymium arsenide, PrAs ,4m

Page

43

50

5242

43

40

5442

4345

42

45

46

120

5838

2939

96 125

4344

4142

41

43

41 126

435048

52

9962

127 128

44

56

45

5146

4354

43

32

67

M—Monagraph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Praseodymium chloride, PrCl, Im 39 Praseodymium fluoride, PrP, 5 52 Praseodymium oxychloride, PrOCl 9 47 Praseodymium sulfide, PrS 4m 67 Praseodymium vanadate, PrVO, 5m 40 Praseodymium zinc, PrZn 5m 72 Reserpine, C33H40N2O, 8m 123 Rhenium, Re 2 13 Rhodium, Rh 3 9 Rhodium vanadium 1:3, RhV^ 6m 56 Rubidium aluminum sulfate dodecahydrate,

Rb.Al(SO,)2.12H20 6 44 Rubidium amide, RbNH^ 5m 73 Rubidium bromate, RbBrO, _ 8 45 Rubidium bromide, RbBr 7 43 Rubidium bromotellurate, RbjTeBr^ 8 46 Rubidium cadmium sulfate, RbjCdj(S04)3 .... 7m 45 Rubidium cadmium trichloride, high form, RbCdClj (tetragonal) 5m 43 Rubidium cadmium trichloride, low form, RbCdCl, (orthorhombic) 5m 41 Rubidium calcium chloride, RbCaC^ 7m 47 Rubidium calcium fluoride, RbCaP3 8m 57 Rubidium calcium sulfate, Rb3Ca2(S04)3 7m 48 Rubidium chlorate, RbClO, 8 47 Rubidium chloride, RbCl 4 41 Rubidium chioroplatinate, RbjPtCl, 5 53 Rubidium chlorostannate, RbjSnCl^ 6 46 Rubidium chlorotellurate, Rb^TeCl^ 8 48 Rubidium chromate, Rb^CrO, ,3m 46 Rubidium chromium sulfate dodecahydrate,

RbCr(S04)j-12HjO 6 47 Rubidium cobalt fluoride, RbCoPj 8m 58 Rubidium cobalt sulfate, Rb2Co2(S04)3 8m 59 Rubidium cobalt (II) trichloride, RbCoCl3 6m 57 Rubidium copper chloride hydrate,

Rb2CuCl,-2H20 10m 47 Rubidium copper sulfate hydrate,

Rb2Cu(S04)2-6H20 8m 61 Rubidium fluoplatinate, RbjPtP^ 6 48 Rubidium fluoride, RbF 8m 63 Rubidum fluosilicate, RbjSiPj 6 49 Rubidium iodide, Rbl 4 43 Rubidium iron sulfate hydrate,

Rb2Fe(S04)2-6H20 8m 64 Rubidium magnesium chromium oxide,

Rb2Mg2(Cr04)3 8m 66 Rubidium magnesium chromium oxide hydrate,

Rb2Mg(CrO,)2-6H20 8m 68 Rubidium magnesium sulfate, RbjMg2(S04)3 . . 7m 50 Rubidium magnesium sulfate hydrate,

Rb2Mg(S04)2-6H20 8m 70 Rubidium manganese sulfate, Rb2Mn2(S04)3 . . 7m 52 Rubidium manganese(II) trifluoride, RbMnP, . . 5m 44 Rubidium nickel sulfate, Rb2Ni2(S04)3 8m 72 Rubidium nickel sulfate hydrate,

Rb2Ni(S04)2-6H20 8m 74 Rubidium nickel (II) trichloride, RbNiClj 6m 58 Rubidium nitrate, RbNO, (trigonal) 5m 45 Rubidium oxalate perhydrate, Rb2C204.H202 .. 9m 102 Rubidium perchlorate, RbClO^ 2m 30

150
CUMULATIVE INDEX—Continued

Vol. or sec. Page

Rubidium periodate, RblO, 2m 31 Rubidium potassium chloride, Rbo.sKo.s CI .. 8m 76 Rubidium selenate, RbjSeO^ 9m 44 Rubidium strontium chloride, RbSrClj 7m 54 Rubidium sulfate, RbjSO^ 8 48 Rubidium zinc fluoride, RbZnFj 7m 57 Rubidium zinc sulfate hexahydrate,

RbjZn(SO,)2-6H20 7m 55 Ruthenium, Ru 4 5 Ruthenium titanium, RuTi 6m 86 Samarium arsenate, SmAsO, 4m 33 Samarium arsenide, SmAs 4m 68 Samarium chloride, SmCl, Im 40 Samarium fluoride, SmP, Im 41 Samarium gallium oxide, Sm,Gaj(GaO^), Im 42 Samarium oxide, SmjO, (cubic) 4m 34 Samarium oxychloride, SmOCl Im 43 Samarium tin oxide, Sm2Sn207 8m 77 Samarium vanadate, SmVO^ 5m 47 Scandium arsenate, ScAsO, :4m ,35 Scandium arsenide, ScAs 4m 68 Scandium oxide, Sc^O, 3 27 Scandium phosphate, ScPO^ 8 50 Scandium silicate (thortveitite), Sc^Si^O, ... . 7m 58 Selenium, Se 5 54 Selenium oxide (selenolite), SeOj (revised). 7m 60

Silicon, Si 2 6 Silicon dioxide, alpha or low quartz, SiOj

(hexagonal) 3 24

Silicon dioxide (alpha or low cristobalite), SiOj (tetragonal) (revised) 10 48

Silicon dioxide (beta or high cristobalite), SiOj (cubic) 1 42

Silver, Ag 1 23

Silver, Ag (reference standard) 8m 2 Silver antimony sulfide, AgSbSj (cubic) 5m 48

Silver antimony sulfide (miargyrite),

:AgSbSj (monoclinic) 5m 49

Silver antimony sulfide (pyrargyrite), AgjSbS,

(trigonal) 5m 51

Silver antimony telluride, AgSbTe^ 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, Ag^COj Im ,44 Silver chlorate, AgClO, 7 44

Silver chloride, (cerargyrite), AgCl 4 44

Silver cyanide, AgCN 9m 48

Silver dysprosium, AgDy 5m 66

Silver erbium, AgEr 5m 67

Silver gadolinium, AgGd 6m 87

Silver holmium, AgHo 5m 68

Silver iodide (iodyrite), Agl (hexagonal) 8 51

Silver iodide, gamma, Agl (cubic) 9 48

Silver molybdate, Ag^MoO, 7 45

Silver neodymium, AgNd 5m 71

Silver nitrate, AgNO, 5 59

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Silver nitrite, AgNOj 5 60

Silver oxalate, AgjCjO^ 9m 47

Silver oxide, Ag^O Im 45

Silver(U) oxynitrate, Ag^O.NOj 4 61

Silver periodate, AglO^ 9 49

Silver permanganate, AgMnO, 7m 155

Silver perrhenate, AgReO^ 8 53

Silver phosphate, AgjPO, 5 62

Silver potassium cyanide, AgK(CN)2 8m 78

Silver samarium. AgSm 5m 73

Silver selenate, AgjSeO, 2m 32

Silver sodium chloride, Ago.5 Nao.sCl 8m 79

Silver subfluoride, AgjP 5m 53

Silver sulfate, Ag^SO, 7 46

Silver sulfide (argentite), AgjS 10 51

Silver terbium, AgTb 5m 74

Silver thulium, AgTm 5m 74

Silver yttrium, AgY 5m 75 Sodium, Na 9m 105 Sodium acid fluoride, NaHFj 5 63 Sodium aluminum chloride silicate, sodalite, Na,SijA1.0„Clj 7m 158 Sodium azide, alpha, NaNj, at-90 to -100° C 8m 129 Sodium azide, beta, NaNj 8m 130 Sodium borate, NajB.Ou 7m 160 Sodium borohydride, NaBH, 9 51 Sodium bromate, NaBrO, 5 65 Sodium bromide, NaBr 3 47 Sodium calcium aluminum fluoride hydrate,

thomsenolite, NaCaAlP^-HaO 8m 132 Sodium calcium beryllium aluminum fluorosilicate

,

meliphanite, (Na(,.s3Cai.37)Be(Alo.,3Sii.8,) (0».„Fo.,5) 8m 135 Sodium calcium beryllium fluorosilicate, leucophanite, NaCaBePSijOe 8m 138 Sodium calcium carbonate hydrate, pirssonite,

NajCa (C03)j.2HjO 9m 106 Sodium calcium silicate, Na2CaSi04 10m 48 Sodium calcium sulfate (glauberite),

Na,Ca(SO,)2 6m 59 Sodium carbonate monohydrate (thermonatrite), NajCOj-HjO 8 54 Sodium chlorate,' NaClO, 3 51 Sodium chloride (halite), NaCl 2 41 Sodium chromium oxide , Na^CrO, 9m 48 Sodium chromium oxide hydrate,

NajCrO<.4HjO 9m 50 Sodium cobalt (II) sulfate tetrahydrate,

Na,Co(S04)j-4H20 6m 61 Sodium cyanate, NaCNO 2m 33 Sodium cyanide, NaCN (cubic) l 78 Sodium cyanide, NaCN (orthorhombic) at 6

° C 1 79 Sodium dichromate dihydrate, NajCTjO,- 2H2O 7m 62 Sodium fluoride (villiaumite), NaP l 63 Sodium hexametaphosphate hexahydrate,

Na,P,0,8-6H,0 5m 54 Sodium hydrogen phosphate, Na3H(P03)4 10m 130 Sodium hydrogen silicate tetrahydrate,

Na,HjSiO,-4HjO 7m 163

151
CUMULATIVE INDEX—Continued

Vol. or sec. Page

Sodium hydrogen sulfate hydrate,

NaHSO^.HjO 9m 52 Sodium hydroxide, NaOH at 300 ° C 4m 69 Sodium iodate, NalO, 7 47 Sodium iodide, Nal 4 31 Sodium iron fluoride, NajFeF^ 9m 54 Sodium lanthanum fluosilicate, (Na,La,) (Si04)5Fj 7m 64 Sodium lanthanum molybdenum oxide,

NaLa(MoO,)j 10m 49 Sodium magnesium aluminum boron hydroxy

silicate, dravite, NaMgjAljBjSijOjjCOH)^ .. 3m 47 Sodium magnesium sulfate tetrahydrate,

bloedite, Naj,Mg(S04)j-4HjO 6m 63 Sodium manganese (II) trifluoride, NaMnPj ... 6m 65 Sodium mercury (II) trichloride dihydrate,

NaHgCl3-2HjO 6m 66 Sodium molybdate, Na^MoO, Im 46 Sodium molybdenum oxide, Na^MOjO, 9m 110 Sodium neodymium fluosilicate, (Na,Nd,) (SiOAFi '7m 66 Sodium nickel (II) sulfate tetrahydrate,

Na,Ni(S04)j-4HjO 6m 68 Sodium nitrate (soda-niter), NaNOj 6 50 Sodium nitrite, NaNOj 4 62 Sodium orthotungstate(IV) dihydrate,

NajWO.,-2HjO 2m 33 Sodium oxalate, Na^CjO^ 6m 70 Sodium oxide, Na^O 10m 134 Sodium perchlorate, NaClO, (orthorhombic) . . . 7 49 Sodium periodate, NalO, 7 48 Sodium praseodymium fluosilicate, (Na,Pr,) (SiO,),F, 7m 68 Sodium selenate, NajSeO, 9m 55 Sodium selenide, Na2Se 10m 135 Sodium silicate, alpha (III), Na^SijOj Bm 141 Sodium silicate, beta, NajSijO; 10m 136 Sodium sulfate (thenardite), Na^SO, 2 59 Sodium sulfide, NajS 10m 140 Sodium sulfite, Na^SO, 3 60 Sodium telluride, Na^Te 10m 141 Sodium tetrametaphosphate tetrahydrate,

alpha, Na,ppj2.4H20 (monoclinic) 10 52 Sodium tetrametaphosphate tetrahydrate, beta, Na^P^O,j-4H20 (triclinic) 2m 35 Sodium tin fluoride, NaSn^F, 7m 166 Sodium trimetaphosphate, Na,?,©, 3m 49 Sodium trimetaphosphate monohydrate,

NajPjO.-H^O 3m 50 Sodium tungstate, Na^WO^ Im 47 Sodium zinc sulfate tetrahydrate,

NajZn(S04)2-4HjO 6m 72 Sodium zinc trifluoride, NaZnFj 6m 74 Sodium zirconium fluoride, NajZr^Fji 8m 144 Strontium aluminum hydroxide, Sr3Al2(OH)ij . . . 10m 50

Strontium aluminum oxide, SrjAljO^ iOm 52

Strontium arsenate, Sr3(AsO,)j 2m 36 Strontium azide, Sr(N3)2 8m 146

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Strontium boron oxide, SrBjO, 3m 53

Strontium boron oxide, SrB^O, 4m 36

Strontium bromide fluoride, SrBrF 10m 54 Strontium bromide hexahydrate, SrBrj-6H20 ... 4 60

Strontium carbonate (strontianite), SrCO, .... 3 56

Strontium chloride, SrCl^ 4 40 Strontium chloride fluoride, SrClF 10m 55

Strontium chloride hexahydrate, SrClj-6H20 . . 4 58 Strontium fluoride, SrFj 5 67

Strontium formate, Sr (CHOj)j 8 55

Strontium formate dihydrate, Sr(CH02)2-2H20

(orthorhombic) 8 56

Strontium indium hydroxide, Sr3lnj(OH)i2 6m 76

Strontium iodide hexahydrate, Srl2-6HjO 8 58 Strontium manganese oxide, SrMnOj (cubic) . . . 10m 56 Strontium manganese oxide,

SrMn03 (hexagonal) 10m 58

Strontium molybdate, SrMoO, 7 50 StronUum nitrate, Sr(NO,)j 1 80

Strontium oxide, SrO 5 68 Strontium peroxide, SrOj 6 52

Strontium scandium oxide hexahydrate,

SrjSCjO^-eHjO 6m 78

Strontium sulfate (celestite), SrSO^ 2 61 Strontium sulfide, SrS 7 52 Strontium telluride. SrTe 4m 69 Strontium tin oxide, SrSnOj 8m 80

Strontium titanate, SrTiO, 3 44

Strontium tungstate, SrWO< 7 53 Strontium zirconate, SrZr03 9 51 Sulfamic acid, NH3SO, 7 54

Sulfur, S (orthorhombic) 9 5,4 Tantalum, Ta 1 29

d-Tartaric acid, C^HeOo 7m 168 Tantalum silicide, TaSi^ 8 59 Tellurium, Te 1 26

Tellurium(IV) oxide (paratellurite), TeOj

(tetragonal) 7 56

Tellurium(IV) oxide, paratellurite, TeOj

(tetragonal) 10 55

Tellurium(IV) oxide, tellurite, TeO^ (ortho- rhombic)

•

9 57 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 sulfide, TbS 5m 77 Terbium telluride, TbTe 5m 77 Terbium vanadate, TbVO, 5m 56 Thallium aluminum sulfate dodecahydrate,

TlAl(SO,)2-12H20 6 53

Thallium(I) arsenate, TljAsO^ 2m 37 Thallium azide, TIN3 8m 82

Thallium(I) bromate, TlBrO, 8 60 Thallium bromide, TlBr 7 57 Thallium cadmium sulfate, Tl2Cd2(S04)3 8m 83

Thallium(I) chlorate, TICIO, 8 61 Thallium(I) chloride, TlCl 4 51 Thallium chloroplatinate, TljPtCl^ 5 70 Thallium chlorostannate, Tl2SnCls 6 54

152
CUMULATIVE INDEX—Continued

Vol. or sec. Page

Thallium chromate, TljCrO, 3m 54 Thallium chromium sulfate dodecahydrate,

TlCr(SO<)j-12HjO 6 55 Thallium cobalt sulfate, TljCo2(S04)3 8m 85 Thallium cobalt sulfate hexahydrate,

TljCo(SOJj-6HjO 7m 70 Thallium copper sulfate hexahydrate,

Tl,Cu(S0J,-6H,0 7m 72

Thallium fluosilicate, TljSiF^ 6 56 Thallium gallium sulfate dodecahydrate,

TlGa(SO„)j.l2HjO '.

. 6 57 Thallium(I) iodate, TIIO3 8 62

Thallium(I) iodide. Til (orthorhombic) 4 53 Thallium iron sulfate hydrate,

TljFe(SO„)j-6H20 8m 87 Thallium magnesium chromium oxide,

TljMgjCCrO,), 8m 89 Thallium magnesium sulfate hexahydrate,

TljMg(SO,),.6HjO 7m 74 Thallium manganese sulfate, TljMnj(S04)3 ... 7m 76 Thallium nickel sulfate hexahydrate,

TljNl(S04)j.6HjO 7m 78 Thallium(I) nitrate, TINO, 6 58 Thallium(III) oxide, TljO, 2 28 Thallium(I) perchlorate, TICIO, 2m 38

Thallium(I) phosphate, T1,P0, 7 58

Thallium(III) phosphate, TlPO, 7 59 Thallium(I) sulfate, Tl^SO, 6 59 ThalUum(I) thiocyanate, TICNS 8 63

Thallium(I) tungstate, Tl^WO, Im 48 Thallium zinc sulfate hexahydrate,

TljZn (S04)j.6HjO 7m 80 Thorium arsenide, ThAs 4m 70 Thorium oxide (thorianite), ThOj 1 57 Thulium arsenate, TmAsO^ 3m 56 Thulium arsenide, TmAs 4m 71 Thulium nitride, TmN 4m 71 Thulium sesquioxide, Tm^O, 9 58 Thulium telluride, TmTe . ; 4m 72 Thulium vanadate, TmVO, 5m 57

Tin, alpha, Sn (cubic) 2 12 Tin, beta, Sn (tetragonal) 1 24 Tin arsenide, SnAs . 4m 37

Tin(II) fluoride, SnP^ 3m 51 Tin(IV) iodide, SnI, 5 71

Tin(II) oxide, SnO 4 28 Tin(IV) oxide (cassiterite), SnOj 1 54 Tin sulfide (berndtite), beta, SnSj 9m 57

Tin(II) telluride, SnTe 7 61 Titanium. Ti 3 1 Titanium dioxide, brookite, TiOj (ortho- rhombic) 3m 57 Titanium oxide (anatase), TiOj (revised) .... 7m 82

Titanium oxide (rutile), TiOj (revised) 7m 83

Titanium(III) oxide, TiOj.,,, 9 59 Titanium silicide, TijSij 8 64 Titanium sulfide, TiSj 4m 72 Titanium sulfide, Ti^S 8m 149

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Trimethylammonium chloride, (CH3)3NHC1 ... 9m 113 2,4,6-Trinitrophenetole, C2H50CsH2(N02)3. . . 8m 152 Tungsten, W 1 28 Tungsten, W (reference standard) 8m 2 Tungsten sulfide (tungstenite), WSj 8 65 Uranium dioxide (uraninite), UOj 2 33 Uranium oxide, UO 5m 78 Uranium selenide, USe 5m 78 Uranium telluride, UTe 4m 73 Urea, CO(NH,)2 7 61

Uric acid, C5H,N403 8m 154 Valentinite, SbjO, 10 6 Vanadium, V 9m 58 Vanadium(V) oxide, vp, 8 66 Ytterbium arsenate, YbAsO^ 4m 38 Ytterbium arsenide, YbAs 4m 73 Ytterbium gallium oxide, Yb3Ga2(GaO4) J Im 49 Ytterbium nitride, YbN 4m 74 Ytterbium oxide. YbjOj 6m 80 Ytterbium selenide, YbSe 5m 79 Ytterbium teUuride, YbTe 5m 79 Ytterbium(UI) vanadate, YbVO^ 5m 58 Yttrium arsenate, YAsO, 2m 39 Yttrium arsenide, YAs 4m 74 Yttrium gallium oxide, Y3Gaj(Ga04)3 Im 50 Yttrium oxide, Y^O, 3 28 Yttrium oxychloride, YOGI Im 51 Yttrium phosphate (xenotime), YPO, 8 67 Yttrium sulfide, YS 5m 80

Yttrium telluride, YTe 4m 75 Yttrium vanadate, YVO^ 5m 59 Zinc, Zn 1 16 Zinc aluminate (gahnite), ZnAl^O^ 2 38 Zinc ammine chloride, Zn(NH3)jCl2 10m 59 Zinc antimony oxide, ZnSbjO, 4m 39 Zinc borate, ZnBjO^ 1 83 Zinc carbonate, smithsonite, ZnC03 8 69 Zinc chromium oxide, ZnCrjO^ 9m 59 Zinc cobalt oxide, ZnCOjO, 10m 60 Zinc cyanide, Zn(CN)2 5 73 Zinc fluoride, ZnFj 6 60 Zinc fluosilicate hexahydrate, ZnSiF^.6HjO . . 8 70 Zinc germanate, zin^GeO^ 10 56 Zinc glutamate dihydrate, ZnC, HjNO^- 2H2O 7m 170 Zinc iodide, Znlj 9 60 Zinc iron oxide (franklinite), ZnFe^O, 9m 60 Zinc manganese oxide

(hetaerolite), ZnMnjO, 10m 61 Zinc molybdate, Zn^MOjO, 7m 173 Zinc orthosilicate (willemite), Zn^SiO, 7 62 Zinc oxide (zincite), ZnO 2 25 Zinc pyrosilicate hydrate, hemimorphite,

Zn4(OH)jSijO,.HjO 2 62 Zinc selenide, ZnSe 3 23 Zinc sulfate (zinkosite), ZnSO, 7 64 Zinc sulfate heptahydrate (goslarite),

ZnS04-7HjO 8 71 Zinc sulfide (wurtzite), alpha ZnS (hexagonal) 2 14 Zinc sulfide (sphalerite), beta ZnS (cubic) ... 2 16 Zinc telluride, ZnTe 3m 58

153
CUMULATIVE INDEX—Continued

Vol or sec. Page

Zinc tin oxide, Zn^SnO, 10m 62 Zinc tungstate (sanmartinite), ZnWO^ 2m 40 Zirconium, alpha, Zr 2 11 Zirconium dihydride, ZrHj 5m 60 Zirconium iodate, ZrdO,)^ Im 51

Vol. or sec. Page

Zirconium nitride, ZrN 5m 80 Zirconium oxide, ZrO 5m 81 Zirconium phosphide, ZrP 4m 75 Zirconium silicate, zircon, ZrSiO^ .... 4 68 Zirconium sulfate tetrahydrate, Zr(SO,)j-4HjO 7 66

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

154
CUMULATIVE MINERAL INDEX

Vol. or sec Page

Alabandite. MnS 4 11 Alum. KAI(SO,)2-12HjO 6 36 Ammonia-niter, NH,NO, 7 4 Anatase, TiOj (revised) 7m 82

Andradite, Ca,FejSi ,0,2 9 22

Anglesite, PbSO, 3 67 Anhydrite, CaSO, 4 65

Aphthitalite, K3Na(SOJj 6m 52

Aragonite, CaCO, . 3 53

Argentite, Ag^S 10 51 Arcanite, K^SO, 3 62

Arsenolite, As^O, 1 51 Aurostibite, AuSbj 7 18

•.Azurite, Cu,(OH)2(C03)j 10 30 Barite,BaS04 (revised) 10m 12

Berlinite. AlPO, 10 3 Berndtite , SnSj 9m 57

•Beryl, Be,Alj(Si03), 9 13 Bismite, (alpha) BijO, 3m 17 Bismoclite, BiOCl 4 54

Bismuthinite, BijS, (revised) 5m 13 Bloedite, NajMg(SO,)j-4HjO 6m 63 Bohmite. h\0^-^^0 3 38

Bromellite, BeO 1 36 Bromyrite, AgBr 4 46 Brookite, TiO^ 3m 57

Brucite, Mg(OH)j 6 30 Bunsenite, NiO 1 47

•Butlerite. PeSO«(OH)-2H20 10m 95

Calcite, CaCO, 2 51 Calomel, HgjClj 1 72

Carnallite, KMgClj-eHjO 8m 50

Cassiterite, SnOj 1 54

Celestite, SrSO, 2 61

Cerargyrite, AgCl 4 44

Cerianite, CeOj 1 56 Cerussite, PbCO, 2 56

Cervantite, Sbp, 10 8 Chalcocyanite, CuSO< 3m 29 Chloraluminite, AlCl3-6HjO 7 3 Chlorocalcite, KCaCl, 7m 36

Chrysoberyl, BeAl^O^ 9 10 Cinnabar, HgS 4 17 Claudetite, ASjO, 3m 9 Clausthalite, PbSe 5 38

Cordierite, MgjAl^SijO,, (orthorhombic) Im 28

Cordierite, Mg^Al^Si50„-(hexagonal) Im 29 Corundum, Al^O, 9 3 Cotunnite, PbCl^ 2 45

Covellite, CuS 4 13 Cristobalite, (alpha or low) SiO^ (revised) ... 10 48

*Cryolithionite, LijNajAl^Pij 9m 23

Cristobalite, (beta or high) SiO^ 1 42

Cryptohalite, (NH,)2SiP5 5 5 Cuprite, CUjO 2 23 Diamond, C 2 5 *Diaspore, AljO,-HjO 3 41 Diopside, CaMg(Si03)j 5m 17

Natural mineral. M— Monagraph 25.

Vol. or

sec. Page

Dravite, NaMg,Al,B,Si,Oj,(OH)4 3m 47

Elpasolite, KjNaAlP^ 9m 43

*Enstatite, MgSiO, 6 32 Epsomite, MgSO,-7HjO 7 30 Eschynite, CeNbTiO^ 3m 24 Eskolaite, Cr^Oa 5 22

Ettringite, Alj03.6CaO-3S03-31HjO 8 3 Pairchildite, K2Ca(C03)2 8m 48

Pluorapatite, Ca5P(P04)3 3m 22

Pluorite, CaP^ 1 69

Forsterite, Mg^SiO, 1 83

Pranklinite, ZnPejO, 9m 60

Presnoite, Ba^TiSijOa 9n) 14 Galaxite, MnAljO, 9 35 Galena, PbS 2 18 Gahnite, ZnAip, 2 38

Geikielite, MgTiO, 5 43

Gersdorffite, NiAsS Im 35

Glauberite, Na5Ca(SO,)2 6m 59

Goslarite, ZnSO,-7HjO 8 71 Greenockite, CdS 4 15

Halite, NaCl 2 41 Hausmannite, MnjO^ 10m 38 Hemimorphite, Zn„(OH)2SijO,-HjO 2 62

Hetaerolite, ZnMnjO^ 10m 61

Hieratite, K^SiP^ 5 50 Huebnerite, MnWO^ 2m 24 Humboldtine, PeCjO,-2H20 10m 24 Humite, 3MgjSiO,-MgPj Im 30

lodyrite, Agl 8 51 Jacobsite, MnPe^O, 9 36 Julgoldite, Ca2Pe3Si30,o(OH,0)j(OH)2 10m 72 Langbeinite, KjMgj(SO,)3 6m 40 *Leucophanite, NaCaBePSijOe 8m 138

Litharge. PbO (red) 2 30 Lithiphosphate, Li3PO, 4m 21

Loellingite. PeAs^ 10 34 Magnesite, MgC03 7 28 Magnetite. Pe,0, 5m 31 Malachite, CUj(OH)2CO, 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, PbPCl 1 76

Melanterite, PeS04-7H20 8m 38 *Meliphanite, Na.43Caj.3,BeAl.j3Si,.870e.25P.75 8m 135

Metacinnabar, HgS 4 21 Miargyrite, AgSbSj 5m 49

Millerite, NiS Im 37 Minium, PbjO^ 8 32

Mitscherlichite, KjCuCl,.2H20 9m 34 Molybdenite, MoSj 5 47

Molybdite, MoO, 3 30 Montroydite, HgO (revised) 9 39

Mullite, 3Al20,-2Si02 3m 3 Nantokite, CuCl 4 35 Newberyite, MgHPO,-3HjO 7m 139

Niter. KNO, 3 58

Nitrobarite. Ba(NOj), 1 81

155
CUMULATIVE MINERAL INDEX—Continued

Vol. or sec. Page

Norbergite, MgjSiO^-MgFj 10 39 Oldhamite, CaS 7 15 Otavite, CdCOj 7 H

Oxammite, (NH,)2CjO.,-HjO 7 5 *Paratellurite, TeOj 10 55

Paratellurite. TeO^ 7 56

Partridgeite, Mnfi, 9 37

Periclase, MgO 1 37 Perovskite, CaTiOj 9m 17 Phenacite, Be^SiO, 8 11 Picrochromite, MgCr^O^ 9 34

Picromerite, K^MgCSO^VSHjO 8m 54

*Pirssonite, NajCa (C03)2.2H20 9m 106

Portlandite, CacOH)^ 1 58 Powellite, CaMoO, 6 22

_y Pyrargyrite, AgjSbSj 5m 51 Pyrite, PeS^ 5 29 *Pyroaurite, Mg6Pe2C03(OH)i64H20, phase II 10m 104

Pyrolusite, /S-MnOj 10m 39

Pyrope, Mg,Alj(SiO^)j 4m 24 Quartz, SiOj (alpha or low) 3 24 Rammelsbergite, NiASj 10 42

Retgersite, NiSC-GH^O 7 36 Rhodochrosite, MnCO, 7 32

Rutile, TiOj (revised) 7m 83

Safflorite, CoFeAs, 10 28 Sal-ammoniac, NH,C1 1 59

Sanmartinite, ZnWO, 2m 40 Scacchite, MnClj 8m 43 *Scheelite, CaWO, 6 23

Selenolite, SeOj (revised) 7m 60

Sellaite, MgF^ 4 33 Senarmontite, Sb^O, 3 31 *Sjogrenite, Mg6Pe2C03(OH)i6-4H20, phase I 10m 103

Skutterudite, CoAs, 10 21 Smithsonite, ZnCOj 8 69

Vol. or

sec. Page

*Sodalite, Na,Si,Al,Oj.,Clj 7m 158

Soda-niter, NaNO, 6 50

Sphalerite, ZnS 2 16 Spherocobaltite, CoCO, 10 24

Spinel, MgAljO., (revised) 9m 25

Stibnite, SbjS3 5 6

Stolzite, PbWO„ (revised) 5m 34

Stronti'anite, SrCOj 3 56

Struvite, MgNH,PO^-6HjO 3m 41

Sylvite, KCl 1 65

Tellurite, TeOj 9 57 Tellurobismuthite, Bi^Te, 3m 16 Tenorite, CuO 1 49 Teschemacherite, NH^HC03 9 5 Tschermigite, NH<Al(SO^),.12HjO 6 3 Thenardite, NajSO„ 2 59 Thermonatrite, NajCO,-HjO 8 54 Thomsenolite, NaCaAlP^-HjO 8m 132

Thorianite, ThOj 1 57

Thortveitite, Sc^SijO, 7m 58 Tiemannite, HgSe 7 35 Topaz, AljSiO,(F,OH)j Im ,4 Trevorite, NiFe^O^ 10 44 Tungstenite, WSj 8 65

Uraninite, UO^ 2 33 Uvarovite, Ca,Crj(SiO,), 10 17 Villiaumite, NaF 1 63

Willemite, Zn^SiO^ 7 62

Witherite, BaCOj 2 54

Wulfenite, PbMoO„ 7 23

Wurtzite, ZnS 2 14 Xanthoconite, Ag3AsS3 8m 126 Xenotime, YPO^ 8 67

Zincite, ZnO 2 25 Zinkosite, ZnSO, 7 64

•Zircon, ZrSiO^ 4 68

Natural mineral, m—Monograph 25.

156
FORM NBS-114A (1-71) U.S. DEPT. OF COMM. BIBLIC.~RAPHIC DATA

SHEET

1. PUBLICATION OR REPORT NO. NBS MN 25, Section 10

2. Gov't Accession No.

3. Recipient's Accession No.

|

4. TITLE AND SUBTITLE

Standard X-ray Diffraction Powder Patterns

Section 10 Data for 84 Siibstances

5. Publication Date November 1972

6. Performing Organization Code

7. AUTH0R(2Soward E. Swanson, Howard F. McMurdie , Marlene C. Morri

illoise H. Evans, B. Paretzkin, Johan H. deGroot & Simon J. Carmel

3^ 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. 3130162

11. Contract/Grant No.

12. Sponsoring Organization Name and Address

Same as No. 9

13. Type of Report & Period Covered ^ Interim

July 1, 1971 to June 30. 1972

14. 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 84 siibstances. Forty-seven of

these patterns represent experimental data and 37 are calculated. The experimental

x-ray powder diffraction patterns were obtained with an x-ray diff ractometer . 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.

17. KEY WORDS (Alphabetical order, separated by semicolons)

Crystal structure; integrated intensities; lattice constants; peak intensities; powder

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

18. AVAILABILITY STATEMENT

UNLIMITED.

I I FOR OFFICIAL DISTRIBUTION. DO NOT RELEASE

TO NTIS.

19. SECURITY CLASS

(THIS REPORT)

UNCL ASSIFIED

20. SECURITY CLASS

(THIS PAGE)

UNCLASSIFIED

21. NO. OF PAGES

161

22. Price

$2.00

USCOMM-DC 66244-P71


i

I
Aluminum nitrate hydrate, AI(N03)3*9H20

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 (-) 2V a, 25°.

N ^ 1 a 401, 1.514, = 1.525;

Structure

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

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

NBS lattice constants:

a = 13.847(8)A

b = 9.617(2)

c = 10.908(5)

e = 95.68(2)

Density

(cateulated) 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 zz 1.54056 A; temp. 25 "C

d (A) / hkl

7.81 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

a /A \ (A) I ^ ( 1

4.539 15 120 19.54

4.487 45 202 19.77

4 . 362 3 112 20.34

4.231 2 121 20.98

4.143 10 310, 121 21 .43

4.074 60 202 21.80

3.994 45 311 22.24

3.943 50 220 22.53

3.762 30 311 23.63

3.539 12 221 24.44

3.599 65 022 24.72

3. 541 6 122 25.13

3.449 9 312,400 25.81

3.426 12 122 25.99

3.387 6 013 26.29

3.278 16 222 27.18

3.244 35 410,321 27.47

3.219 19 113 27.69

3.123 20 130 28.56

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 31.32 2.835 4 231 31.53 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 35.33

2.522 35 331,114,+ 35.57

2 .446 3 304,204 36.71 2.422 2 332 37.09

2.399 6 033 37 .45

2.393 4 520,133 37.56

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 12 423,141 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, Al^iWO 4)3

Sample

The sample was prepared by adding NaWOi^ 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 (50), 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 , (cateulated) 2.539 g/cm^

Reference Intensity

'^'corunduni"

Additional patterns

1. PDF card 18-72 [Waring, 1965]

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

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

d (A) / hkl 2' r;

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 .56

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

Ha /A 1 (A) TI HkI

3 .676 1 022 24 . 19

3 . 519 25 131 25.29

3.422 50 221 26 . 02 3.219 15 202 27.59

3.147 12 040 28.34

3 . 115 4 212 28.63

3 . 090 6 230 28 . 87 2.933 19 013 30.45 2.925 10 231 30.53 2.855 13 222 31.19

0 Q O Q <1 . O^O o 31 . 61

T QIC 9 311 31.75

2,624 7 321 34 . 14 2.610 16 123 34.33 2,593 7 240 34.55

2 232 35 . 10

2 . 528 7 302 35 . 48

2 , 493 8 241 35 . 00 2.488 9 142 35.07 2.480 7 312 36.19

O All 6 213 35 . 32

2 .429 5 051 36 . 98

2 . 380 5 331 37.75 2.358 19 133 37.97 2.345 3 322,151 38.34

2 . 340 4 223 38.45

2 . 285 2 400 39.40

2 . 255 3 004 39 . 77 2.252 7 242 40.01

2.205 11 250 40.87

2.182 17 411 41 . 35

2 . 155 6 114 ,332 41 . 67

z . ±OJ. 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' 050 43.03

2.075 1 124 43.55

^

0 mn . U jU J TOT 1 r\/i 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 6 422 45.77

1.935 5 053 46.92

1 . 907 5 250 47 . 55 1.8926 3 153 48 . 03 1.8550 13 162 48.79

1.8490 13 440 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