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UNITED STATES DEPARTMENT OF COMMERCE • Maurice H. Stans, Secretary

NATIONAL BUREAU OF STANDARDS • Lewis M. Branscomb, Director

Standard X-ray Diffraction

Powder Patterns

H. E. Swanson, H. F. McMurdie, M. C. Morris,

and E. H. Evans

Institute for Materials Research

National Bureau of Standards

Washington, D.C. 20234

* \ TT~.—7

{} ) National Bureau of Standards, Monograph 25—Section 8

Nat. Bur. Stand. (U.S.), Monogr. 25—Section 8, 171 pages (Sept. 1970) CODEN: NBSMA

Issued September 1970

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. 8), Price % 1.50.
NATIONAL BUREAU OF STANDARDS

FEB 1 2 1371 ^ .

• ;

Library of Congress Catalog Card Number: 53-61386
Page

Introduction 1 Experimental patterns:

Ammonium Cadmium Sulfate Hydrate,

(NH,)^Cd(SO,), -GH.0 5 Ammonium Calcium Sulfate,

(NH,) ,Ca,(SO,)3 7 Ammonium Cobalt Fluoride, NH4 CoF , ... 9 Ammonium Magnesium Chromium Oxide

Hydrate, (NH ,),Mg(CrO ,),.6H:0 10 Ammonium Manganese Sulfate Hydrate,

(NH,),Mn(S0,),-6H,0 12 Ammonium Mercury Chloride, NH,HgCl.,

(revised) 14 Ammonium Nickel Chromium Oxide

Hydrate, (NH , Ni(CrO -GH, O 16 Ammonium Zinc Fluoride, NH,ZnF, 18 Barium Bromate Hydrate,

Ba(BrO,)., -H.O 19 Barium Chlorate Hydrate,

Ba(C10,),'H,0 21 Cadmium Imidazole Nitrate,

Cd(C,H,NJ„ (NO ,) , 23 Cesium Calcium Fluoride, CsCaF, 25 Cesium Lead Fluroide, CsPbF, 26 Cesium Magnesium Chromium Oxide,

Cs ,Mg,(CrO,)3 27 Cesium Magnesium Chromium Oxide

Hydrate, Cs,Mg(CrO, ), •6H, 0 29

Copper Pyrazole Chloride,

Cu(C,H,N,),Cl: 31 Gadolinium Titanium Oxide, GdjTiO-, 32 Gallium Phosphate Hydrate,

GaPOi-2H2 0 34 Gold Potassium Cyanide, AuK(CN). 36

Iron Sulfate Hydrate (melanterite),

FeS0,-7H,0 38

Lanthanum Nitrate Hydrate,

La(NO ,):< -eHjO 40

Lithium Carbonate, Li.COi 42 Manganese Chloride (scacchite), MnCI,... 43

Nickel Pyrazole Chloride,

Ni(C3H,N,)4Cl2 44 Potassium Bromide Chloride,

KBr,,, CI,,.- 46

Potassium Cadmium Fluoride, KCdF 47

Potassium Calcium Carbonate (fairchildite), K,Ca(CO,): 48

Potassium Calcium Fluoride, KCaF, 49

Potassium Magnesium Chloride Hydrate

(carnallite), KMgCl:.,-6H2 O 50 Potassium Magnesium Chromium Oxide,

K,Mg,(CrO^)., 52 Potassium Magnesium Sulfate Hydrate

(picromerite), K,Mg(S0,),-6H,0 54 Potassium Vanadium Oxide, KV, Os 56 Rubidium Calcium Fluoride, RbCaF, 57 Rubidium Cobalt Fluoride, RbCoF, 58 Rubidium Cobalt Sulfate, Rb,Co.(SO,)i ... 59 Rubidium Copper Sulfate Hydrate,

Rb2Cu(SO,),-6H,0 61 Rubidium Fluoride", RbF 63 Rubidium. Iron Sulfate Hydrate,

Rb,Fe(SO,) ,-6H,0 64 Rubidium Magnesium Chromium Oxide,

Rb,Mfe2(CiO,)3 66

Page

Rubidium Magnesium Chromium Oxide

Hydrate, Rb Mg(CrO ,) , •6H ,0 68 Rubidium Magnesium Sulfate Hydrate,

Rb,Mg(SO,)o-6H,0 70 Rubidium Nickel Sulfate, Rb.Ni, (SO, ) ,,... 72 Rubidium Nickel Sulfate Hydrate,

Rb,Ni(S0,).:-6H,0 74 Rubidium Potassium Chloride,

Rb„.-, K,,., CI 76 Samarium Tin Oxide, SmjSnjO; 77

Silver Potassium Cyanide, AgK(CN) > 78 Silver Sodium Chloride, Ag„ Na„.,Cl 79 Strontium Tin Oxide, SrSnO , 80 Thallium Azide, TIN, 82 Thallium Cadmium Sulfate, Tl,Cd,(SO ,) ;. 83 Thallium Cobalt Sulfate, TLXo ,(s6,) , .... 85 Thallium Iron Sulfate Hydrate,

TLFe(SO J,-6H,0 87 Thallium Magnesium Chromium Oxide,

Tl.Mg, (CrO,)^ 89 Calculated patterns:

4-Acetyl-2' -fluorobiphenyl, C, H,, OF... 91

K -Alanine, CiH^O^N 93 Ammonium Acetate, NH, -CH ,00, 95 Ammonium Yttrium Oxalate Hydrate,

NH,Y(CoO,)2-H,0 97

c -Ascorbic Acid, C,H,,0„ 99 Glyoxime, H X ,(NOH)^ 102 Hydrogen lodate, HI,0„ 104

Hydroquinone, gamma, C,,H,,0_, 107 Lead Uranium Oxide, Pb,UO„ 109

Lithium Aluminum Fluoride, alpha,

Li.AlF Ill Lithium Azide, LiN^ 113 Lithium Borate, Li, B,0, 114 Magnesium Selenite Hydrate,

MgSeO;,-6H,0 116

Mercury Sulfide Chloride, alpha,

Hg. S,CL 118

Potassium Niobium Fluoride, K-,NbF 120

Resei-pine, C ,;H,„ N,Oo 123

Silver Arsenic Sulfide, xanthoconite,

AgjAsS,, 126

Sodium Azide,' alpha, NaN ,, at - 90 to -100 C 129 Sodium Azide, beta, NaN.j 130

Sodium Calcium Aluminum Fluoride

Hydrate, thomsenolite, NaCaAlF , -H ,0 . 132 Sodium Calcium Beryllium Aluminum

Fluorosilicate, meliphanite,

(Na„,., Ca, ,-) Be(Al„,3 Sioa: ) (O,,;, F„,,, ) 135 Sodium Calcium Beryllium Fluorosilicate,

leucophanite, NaCaBeFSi.O,, 138 Sodium Silicate , alpha (III) , Na Si , O, 141 Sodium Zirconium Fluoride, Na:Zr„F;, .. 144 Strontium Azide, Sr(N 0 ; 146

Titanium Sulfide, Ti ,S 149

2,4,6-Trinitrophenetole.

C ,H,OC,H,(NOj,, 152 Uric Acid, C-3.N^O:, 154 Cumulative index to Circular 539. Volumes 1 through 10, and Monograph 25, Sections 1 through 8 157

Cum.ulative mineral index 166

iii
Errata

Circular 539

Vol. 2 pg, 37 In the next to last column, the first value of I (at d = 4.67) should

be 44.

Monograph 25

Section 3, pg. 23: the space group symbol should be C -P6./m(No. 176)

Section 6, pg. 32; the formula in the page heading should be KXo. (SO,);,

Section pg. iii In both places, the formula for

pg. 177 Azobenzene should be Ci:H,oN2

Section 7, pg. 78 The volume # for the Tutton (1925) reference should be 108.

STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Information on 13 volumes in this series listed as follows is available from Mr. Howard E. Swanson,

Room A221, Materials Building, National Bureau of Standards, Washington, D.C.. 20234:

NBS Monograph 25, Section 1, Standard X-ray Diffraction Powder Patterns (Data for 46 substances)

40 cents. NBS Monograph 25, Section 2, Standard X-ray Diffraction Powder Patterns (Data for 37 substances)

35 cents. NBS Monograph 25, Section 3, Standard X-ray Diffraction Powder Patterns (Data for 51 substances)

40 cents. NBS Circular 539, Volume 1, Standard X-ray Diffraction Powder Patterns (Data for 54 substances).

NBS Circular 539, Volume 2, Standard X-ray Diffraction Powder Patterns (Data for 30 substances).

NBS Circular 539, Volume 3, Standard X-ray Diffraction Powder Patterns (Data for 34 substances).

NBS Circular 539, Volume 4, Standard X-ray Diffraction Powder Patterns (Data for 42 substances).

NBS Circular 539, Volume 5, Standard X-ray Diffraction Powder Patterns (Data for 45 substances).

NBS Circular 539, Volume 6, Standard X-ray Diffraction Powder Patterns (Data for 44 substances).

NBS Circular 539, Volume 7, Standard X-ray Diffraction Powder Patterns (Data for 53 substances).

NBS Circular 539, Volume 8, Standard X-ray Diffraction Powder Patterns (Data for 61 substances).

NBS Circular 539, Volume 9. Standard X-ray Diffraction Powder Patterns (Data for 43 substances).

NBS Circular 539, Volume 10, Standard X-ray Diffraction Powder Patterns (Data for 40 substances).

The following four volumes in this series are available from the Superintendent of Documents, U.S. Government Printing Office, Washington, D.C., 20402, as follows:

NBS Monograph 25, Section 4, Standard X-ray Diffraction Powder Patterns (Data for 103 substances)

55 cents. NBS Monograph 25, Section 5, Standard X-ray Diffraction Powder Patterns (Data for 60 substances)

55 cents. NBS Monograph 25, Section 6. Standard X-ray Diffraction Powder Patterns (Data for 60 substances)

60 cents. NBS Monograph 25, Section 7, Standard X-ray Diffraction Powder Patterns (Data for 81 substances)

$1.50.

Send orders with remittance for the above four Monographs to Superintendent of Documents, U.S. Government Printing Office, Washington. D.C., 20402, Remittance from foreign countries should include an

additional one -fourth of the purchase price for postage.

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

(Order hy SD Catalog No. C 13.44:25/.Sec.~)

Office.

iv
STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Section 8.-Data for 81 substances

Howard E. Swanson, Howard F. McMurdie,'

Marlene C. Morris,^ and Eloise H, Evans ^

Standard x-ray diffraction patterns are presented for 81 substances. Fifty-three of these pat- terns represent experimental data and 28 are calculated. The experimental x-ray powder diffraction patterns were obtained with an x-ray diffractometer, using samples of high purity. 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 power diffraction patterns were computed from published crystal structure data. Both peak height and integrated

intensities were 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 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, our program at the National

Bureau of Standards contributes new data for 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 81 compounds (53 ex- perimental and 28 calculated patterns), and is the eighteenth of the series of "Standard X-ray Diffraction Powder Patterns."'

EXPERIMENTAL POWDER PATTERNS

Sample. The samples used to make NBS patterns were special preparations of high purity obtained

from a variety of sources or. prepared in small

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

bombs improved the definition of most of the patterns. A check of phase purity was usually provided by indexing the x-ray pattern itself.

' " Consultant and Research Associates, respectively, at the National Bureau of Standards, sponsored by the Joint Committee on Powder Diffraction Standards. Joint Committee on Powder Diffraction Standards, 1845 Walnut St,, Philadelphia, Pa., 19103. This Pennsylvania nonprofit corporation functions in cooperation with the American

Society for Testing and Materials, the American Crystallographic Association, The Institute of Physics, and the National Association of Corrosion Engineers.

' 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 grain-immersion

methods in white light, with oils standardized in sodium light, in the range 1.40 to 2.1. The names of the sample colors were selected

from the ISCC-NBS Centroid Color Charts

[1965].

Structure, lattice constants. The space groups are 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 are presented

according to the Dana convention bar [Palache

et al,, 1944].

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

refinement was based only upon 20 values which

could be indexed without ambiguity. The number

of significant figures reported for d -values varies

with the symmetry and crystallinity of each sample.

Unit cell constants and their standard errors are based on least squares refinement of thevariancecovariance matrix derived from the unweighted

A0 residuals.

Previously published unit cell data in kX units were converted to angstrom units using the factor

1.00206 reported by Bearden [1964]. Some litera- ture references do not specify the wavelength with

the unit cell; such lattice constants were reported

here as originally published.

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

' Dates in brackets indicate the literature references at the end of each section of this paper.

1
(6.02252 X 10 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 approximately 5 wt. percent tungsten

powder that served as an internal standard. When

tungsten lines were found to interfere, 25 wt. percent silver was used in place of tungsten. If the internal standard correction varied along the length of the pattern, linear interpolations were

used. To avoid aberrations at the very top of the peak, the reading of 2 9 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 appropriate to each region was then applied to the measured value of 26. We

have reported all data as a, peaks because the internal standard corrections for all regions were

established in terms of the Ka, wavelength. The

lattice constants used for the internal standards were 3.16516A for tungsten, 4.08641A for silver,

and 4.69576A for cadmium oxide, all at 25 °C.

The following angles for high-purity tungsten,

silver, and cadmium oxide were computed using

cell dimensions without index of refraction corrections.

Calculated 26 Angles

CuKa, =1.5<4056 A

hkl

W

a = 3.16516 A a = 4.08641 A

CdO

a z: 4.69576 A

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 patterns were made at 25 °C on a diffractometer. This was equipped with a monochromator having a curved lithium fluoride

crystal located between the sample and the Geiger

counter. Copper radiation was used and the wavelength Ka, 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

10 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 drifted into the end

opening while the holder was held in a vertical

position. With the sample holder returned to a horizontal position, the glass slide was carefully

removed so that the sample could be exposed to the x-ray beam (as shown in fig. 2). If the sample

powder did not flow readily, or was prone to orient excessively, approximately 50 volume percent of finely ground silica-gel was added as a

diluent. The intensities of the diffraction lines were measured as peak heights above background

and were expressed in percentages of the intensity

of the strongest line. At least three patterns for

intensity measurements were prepared for each

sample to check reproducibility.

Reference intensity. For reference intensity

measurements, a A1_,0, (corundum) was chosen as an internal standard to be mixed 1:1 by weight

with the sample. This mixture was mounted in our

regular intensity sample holder (see figs. 1 and 2). Only the portion of the x-ray pattern that included

the strongest line of each component was run; for

the standard, the hexagonal (113) reflection with

d= 2.085 A was used. The direct ratio of the

heights of the two lines was then reported

as I/I corundum- I" a few instances, the strongest

line of one of the materials coincided with a line

of the other. In that case, the second strongest

line was measured, and on the basis of previous

knowledge of the relative peak heights, the value

for the strongest line was calculated.

CALCULATED POWDER PATTERNS

Since some substances are not readily available

for experimental work, calculated powder patterns were made. These were based on published

crystal structure data, and were computed with a FORTRAN program developed by Smith [1967],

and modified here.

Lattice parameters. Before the computations of the patterns, corrections were made as necessary

in the published parameters to make them consistent with the Bearden [1964] value of the copper

wavelength; 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

2
the reference article specified. Otherwise, the factors were used directly from the International

Tables for X-ray Crystallography Vol. Ill [1962] on pages 202 (Table #3.3. lA), 210 (#3.3. IB), 213

(#3.3.2A), and 214 (#3.3.2B). Corrections were made for dispersion if the authors had done so. Thermal parameters. The Smith computer program uses thermal parameter data of two forms,

the isotropic B's and anisotropic /?'s. The isotropic

parameters are easier to use and were used

directly, if given by the structure reference.

Initially, in a few of our patterns, anisotropic

parameters were also used directly as given by

the structure reference. In later work, in place of using given anisotropic parameters, we used

approximately equivalent isotropic parameters,

calculated from the equation:

B - :/s,,^,,^,;/! '3

Integrated intensities. Intensity calculations were based on the copper K,, wavelength,

1.54056 A, determined by Bearden [1964]. The

integrated intensities were computed from the formula:

I F (Lp) (FAC)

where F is the standard structure factor

Scale factors. For each compound, this factor

when multiplied by the integrated intensities will reproduce the unsealed intensities which had been

derived from the structure factors for a unit cell. The scale factors are not usable for comparisons

between compounds since they have not been

standardized for the effects of volume and absorption.

Peak intensities. In the Smith program, the integrated intensities can be transformed to a Cauchy profile with an appropriate half-width

designated to simulate a diffractometer tracing.

The value of the half -width used here was 0.075°

at 40° (29). The program then summed the in- tensities from the overlapping peak profiles, and

scaled the resulting peak intensities to the strongest peak height. Reflections were not reported

which had peak heights of 0.7 or less. When adjacent peaks had nearly equal 2 0 values, resolution of individual peaks in the powder pattern

would be unlikely; therefore, one composite peak was given. The angle of this peak was assigned

the hkl of the reflection having the greatest in- tegrated intensity; a plus sign (t) was used to indicate additional hkl's.

and

FAC is the powder multiplicity

. 1 2cos- 2d

Lp sm- cos i

The intensities were scaled to the strongest line as 100. Reflections which had intensities of 0.7 or

less were not reported.

The authors are indebted to J. H. deGroot for

the preparation of many samples used, and to

S. J. Carmel for his assistance with the work,

particularly in performing intensity measurements.
REFERENCES

Alexander, L., H. P. Klug, and E. Kuinmer (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 Waveli-ngtlis, U.S. At. Energy

Comm. NYO-10586.

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

(1963). The least-sq jares refinement of crystal unit cells with powder diffraction data by an automatic computer

indexing method, (abs.) Am. Crystal. Assoc. Annual

Meeting, Cambridge, Mass. Program, 42-43.

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

Kynoch Press, Birm-ingham, England.) Ibid. Ill (1962). Pgs. 202, 210. 213, 214.

International Union of Pure and Applied Chemistry, (1961). Chem. Eng. News 39 (4), Nov. 20, 42. ISCC-NBS Controid Color Charts, SRM 2106, obtained from

the Office of Standard Reference Materials, Room B328,

Chemistry Building, National Bureau of Standards,

Washington, D.C. 20234. $5.00 per set. Palache, C.,H. Herman, 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,

Calif. 94551.

4
Ammonium Cadmium Sulfate Hydrate, (NH4)2Cd(S04) 2-6H20 (monoclinic)

Sample

The sample was made by slow evaporation

at room temperature of a 1 : 1 aqueous

solution of (NH4)aS0., and CdSO.j . The material loses water slowly in dry air.

Color

Colorless

Optical data

Biaxial( + ), Nj^ = 1.486, N|g=1.488, Ny = 1.494

2V is large.

Structure

Monoclinic, P2^/a (14), Z=2, structure

determined by Montgomery and Lingafelter

[ 1966] . Isostructural with other "Tutton"

salts [Tutton, 1916].

Lattice constants

a(A) b(A} c(A)

Hofmann

[1931] 9.3 5* 12.705* 6.27* 106°41'*

Montgomery et

106°52 ' al. [1966] 9.43 12.82 6.29

NBS,

sample

at 25 °C 9.395 12.776 6.299 106°43

±.001 ±.002 ±.001 ±1'

*as published

Density

(calculated) 2.058 g/cm'' at 25° C.

Reference intensity

o Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

o d (A) r

/ llKl

1 .31 40 110 12.00

6.39 40 020 13 .85

6.03 A n U U X X4t 1/1 Q • Oo

5.45 "5 c: J D nil Xo . Z O 5.32 J D XXX Xb • oo

5.21 17 120 17 „00

4.500 40 200 19.71

4.388 41: U U z X zUon o o . z:/ 4.316 J u Tot X z X zUon R ^ . DO

4.239 ± u u z XU , zU X on Q yi

4.205 75 111 21.11

4.022 8 211 22.08

3 . 849 inn Xo u z

9 J

"3 • HQu y

3 .678 n o o n Z ZU 9/1 1 Q Z4 • Xo

3 .655 1 n X Z X 9/1 T T Z*^ « J J

3 o 531 18 221 25 .20

3 .478 12 031 25.59

3 .442 X J X1 Z D • oo

3 .193 D u^u , z U X 9 '7 Q 9 z / , y Z

3 .099 Z9 X11X 9 P 7 P Z O • / O

3 .077 8 131 28.99

3,057 60 112 28.19

3 .014 AHr nn9 uuz z y . b ±

3 .006 9 T 1 Z J X O Q "7 n z y o / u 2.934 nU X1 oz

2.921 20 202,310 30. 58

2.855 35 221 31.30

2 . 823 r\yt T loo 31.57

2.759 1 3 21 3 2 .42

2.729 z> r\ o o U2z 3 2.79

2.659 1

1

-22 2 3 3 . 68

2.603 15 240 34.43

2.584 9 112 34.68

2.552 8 231,241 35.13

2 . 529 4 132 35.46

2 .485 40 331 36.11

2.471 7 312 36o32

2.458 14 150 36. 52

2 . 43 1 14 330 36.60

2.3 80 5 311 37.77
Ammonium Cadmium Sulfate Hyarate, (NH4)2Ccl(S04)2-6H20 (monoclinic) - continued

o Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 "C

d (A) I

2o339 8 151,401 38,46

2.264 20 321 39.78

2 . 258 12 241 39.89

2 .243 6 13 2, 142 40.17

2.227 3 202 40.48

2.215 9 151,410 40.70

2.193 18 212,042 41.13

2 . 187 15 251,340 41.24

2.169 6 332 41.61

2.156 15 242 41.87

2.122 20 420 42.56

2.103 3 222 42.98

2 . 072 5 160,203 43 .64

2.068 5 113 43 .74

2.044 2 213 44.28

2 .009 15 061 45 . 10

1.992 3 l23 45.50

1. 960 9 351 46.29

1„945 7 350 46.66

1.926 14 260, 252 47.16

1.919 7 023 47 .33

1.902 7 261 47 .77

1. 888 3 441 48. 17 1.87 9 6 13 3 48.40

1.859 8 511 48.95

1.850 7 421 49. 21

1„833 8 113 49o70

1.827 7 242 49.86

1»795 6

' 352 50.83

lo782 9 510 51.22

1.773 6 403,333 51.49

1.770 4 261, 512 51o59

1.757 7 351,413 52.00

1.746 1 361,071 52.35

1,737 9 243,3 60 52.66

1.719 6 531 53 .25

References

Hofmann, W. (1931). Die Struktur der Tuttonschen Salze, Z. Krist., 78, 279-333.

Montgomery, H.,and E.C. Lingafelter ( 1966)

.

The crystal structure of Tutton's salts.

IV. Cadmium ammonium sulfate hexahydrate.

Acta Cryst. 20, 728 - 730.

Tutton, A.Eo (1916) . The monoclinic double

sulphates containing ammonium. Completion of the double sulphate series.

Trans. Roy. Soc . London Ser.A 216, 1-62.

6
Ammonium Calcium Sulfate, (NH^)2Ca2(S04)3 (cubic)

Sample

The sample was made by refluxing at

100 °C for five hours, a mixture of

2,66%CaS04, 41.11% (NH4)2S04 and 56.22%

H2O (by weight). The slurry was then

filtered off rapidly. This is the method given by Hill and Yanick [1935]

.

Color

Colorless

Optical data

Isotropic, N=1.532

Structure

Cubic, P2i 3 (198), Z=4, langbeinite type

[Gattow and Zemann, 1958] . The structure

of langbeinite, K^Mgg (804)3, was determined by Zemann and Zemann [1957]

.

Lattice constants

a(A)

Gattow and Zemann [1958] 10 . 536

±.008

NBS, sample at 25 °C 10.5360

±.0002

Density

(calculated) 2.297 g/cm^ at 25° C.

Reference intensity

^ corundum ~

Additional patterns

1. PDF card 11-241, [M. Hoshino, Dept. Applied Chem. , Tohoku Univ .

, Sendai , Japan

^

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) / ( ) 6.08 20 111 14 . 56

4.72 16 210 18 .80

4 . 300 45 211 20 .64

3 .725 7 220 23 . 87

3 . 515 11 221 25 . 3 2

3 .334 100 310 26 .72

3.176 9 311 28 .07

6 320 30 . 55

2 . 815 45 321 31 .76

2 . 555 4 410 35 . 09

2 .485 1 411 36 . 12 2.417 2 331 37 .17

2.356 1 420 38 . 17

2 . 300 3 421 39 . 14

2 . 247 2 332 40 T n . lU

2 . 149 11 422 42 00

2 . 107 5 430 42 89

. u 00 9 510 43 78

2.028 5 511 44 65

1.956 11 520 46 3 8

1.924 3 521 47 20

1.83 5 8 522 49 65

1 . 805 4 530 50 48

1.7808 1 531 51 27

1. 7321 2 610 52 . 81

1.7093 12 611 53 . 57

1.6657 3 620 55. 09

-L . OH- _> 0 2 621 55. 82

1. 6256 2 541 56. 57

1. 6066 1. 533 57 . 30

1.5878 1± £^ 0 O 5 8

.

04

1.5706 4 630 58. 74

1.5535 4 631 59. 45

1. 5206 1 444 60. 87

1.5052 2 632 61. 56

1.4900 2 710 62. 26

1.4757 1 711 62 . 93

1.4610 2 640 63 . 64

1.4475 3 720 64. 30

1.4338 4 721 64. 99

7
Ammonium Calcium Sulfate, (NH4)2Ca2(S04)3 (cubic) - continued

0 Internal standard Ag, a = 4.08641 A

CuKa , A = 1.54056 A; temp. 25 °C

d (A) / hkl 2.

1 .4081 D D 3 3 1 .3956 1 722 67 00

1 .3713 2 731 68 35

1 .3490 2 650 69 64

1 .3379 2 732 70 30

1 .3067 O

Z RiO -LUn "7 0 24

1 .2967 1 811 72 . 89

1 . 2871 1 733 73 . 5 2

1 .2776 1 820 74. 16

1 . 2682 1 821 74. 80

1 .2593 ± R ^5 / 3 . 42

1 .2415 2 822 76, 70

1 . 2329 1 83 0 77. 3 3 1 .2249 3 831 77. 93

1 . 2 168 1 751 78, 55

1 .2007 9 o J Z 7 Q 81

1 .1930 1 752 80, 43

1 . 1778 1 840 81. 69

1 . 1706 1 841 82. 30

1 . 1564 1 911 83 . 53

1 . 1497 2 842 84. 13

1 . 143 0 1 920 84. 74

1 . 13 63 2 921 85. O D

1 . 1233 1 664 86. 59

1 . 1169 2 922 87 . 21

1 . 1106 2 930 87 . 83

1 . 1046 1 931 88. 43

1 ,0926 1 852 89. 66

References

Gattow, G.and J . Zemann ( 1958) . Uber Doppelsulfate' vom Langbeinit-Typ, AsbI"^ (SO4 )3 , Z. Anorg. Allgem. Chem. 293, 233 - 240.

Hill, A.E.,and N.S, Yanick (1935). Ternary

systems, XX. Calcium sulfate, ammonium

sulfate and water, J. Am. Chem. Soc . 57,

645 - 651.

Zemann, A. and J. Zemann (1957).. Die Kristallstruktur vom Langbeinit , KgMgg (SO4 ) 3

,

Acta Cryst. 10, 409 - 413.

8
Ammonium Cobalt Fluoride, NH.CoF, (cubic)

Sample

The material was formed by the reaction

of methanol solutions of CoBrs and NH4F,

according to the method of Haendler et al. [1958]. In moist air CoFs '4112 0 slowly develops as a decomposition product.

Color

Light purplish pink

Optical data

Isotropic, N=1.506

Structure

Cubic, perovskite type, Pm3m (221), Z=l

[Rudorff et al. , 1959]

.

Lattice constants

a(A)

Rudorff et al.[1959] 4. 129

Crocket and Haendler [ 1960] 4. 129

NBS, sample at 25 °C 4.1320

±.0001

Density

(calculated) 3.153 g/cm^ at 25° C.

Reference intensity

Internal standard W, a - 3.16516 A

CuKa, X = 1.54056 A; temp. 25 °C

d (A) / hkl

4.133 100 100 21.48

2.921 65 110 30.58

2 . 3 85 7 111 37 . 67

2.066 65 200 43 . 78

1.848 40 210 49 . 27

1.686 20 211 54.36

1.4611 30 220 63 .63

1.37 74 16 300 68.01

1.3064 6 310 72.26

1.1925 Q 0 o o

1. 1461 5 320 84.4 6 1.104 5 6 321 88.44

1.0330 4 400 96.44

1.0020 5 410 100.48

.9740 5 411 104.53

.9238 5 420 112.99

.9017 6 421 117.36

References

Crocket, D. S., and H. M. Haendler (1960).

Synthesis of f luorometallates in methanol. Some structure relationships, J.Am.

Chem, Soc. 82, 4158-62.

Haendler, H. M., F. A„ Johnson, and D. S. Crocket (1958). The synthesis of ammonium f luorometallates in methanol, J. Am.

Chem. Soco 80, 2662-64.

Rudorff, W., J. Handler, G. Lincke, and

D. Babel (1959) . Uber Doppelfluoride von Nickel und Kobalt, Angew. Chem. 71, 672.

9
Ammonium Magnesium Chromium Oxide Hydrate, (NH4)2lVlg(Cr04) /BHnO (monoclinic)

Sample

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

equimolar solution of (NH4)2Cr04 and

MgCr04. .

Color

Unground: vivid yellow

Ground: vivid greenish yellow

Optical data

Biaxial(+) Ng^=1.637, N|3=1.638, Ny=1.653,

2V is small.

Structure

Monoclinic, P2i /a (14), Z = 2o Isostructural with other "Tutton Salts" [Tutton

and Porter, 1912] . The structure of a "Tutton Salt", (NH4 ) s Mg (SO4 ) 2 • GHj O was determined by Margulis and Templeton

(1962)

.

Lattice constants

NBS,

sample

at 25 °C

a (A) b(A) c(A) /3(°)

9.508

±.001

12.674

±„002

6.246

±.001

106° 14'

±1'

Density

(calculated) 1.840 g/cm^ at 25° C.

Reference intensity

0 Internal standard Ag, a - 4.08641 A

CuKcii A=: 1.54056 A; temp. 25 °C

d (A) I hkl ( /

7 .41 8 110 11.94

6.33 6 020 13 . 98

6.00 4 001 14o76

5.41 50 Oil 16.36

5. 208 35 120 17 .01

4.562 14 200 19o44

4.352 9 021 20.39

4.285 100 I2I 20.71

4o249 70 201 20 . 89

4 .213 30 111 21.07

4 .026 8 211 22 .06

3 . 83 2 80 13 0 23 . 19

3 .649 19 121 24 .37

3 .453 20 031 25.78

3 .414 12 I3I 26.08

3 .222 18 201 27.66

3 . 157 30 040 28 0 15

3 .123 16 211 28.56

3 .071 5 131 29.05

3 .029 3 0 112 29 0 45

2.996 20 311, 231,+ 29.80

3 3 10 3 0.20

2.907 13 202 30 „ 73 2.873 13 221 31.10

2.83 2 2 212 31.57

2.798 25 041, 122 31.96

2.7 74 15 321 3 2.24

2.742 5 320 3 2.63

2.710 1 022 33 .02

2.586 7 141, 112 34„66

2.563 11 231 34 .98

2.541 6 241 35.29

2 .491 25 331 36o02

2.445 3 03 2 36o72

2.394 3 232 37.53

10
Ammonium Magnesium Chromium Oxide Hydrate, (NH4)2Mg(Cr04) 2-6H20 (monoclinic) - continued

0 Internal standard Ag, a - 4.08641 A

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

d (A) / hkl

2.282 6 400 39.46

2o260 15 241 3 9.86

2 . 246 5 410 40.12

2.216 7 250,421 40.68

2.195 9 340 41.09

2.178 14 042 , 251 41.43

2.147 12 420 42.05

2.121 4 331 42.60

2.028 4 213,142 44.64

2.000 2 003 45.31

1.994 6 251,061 45 .46

1.959 6 401,351 46.32

1.939 4 341 46.81

1.917 10 260,313 47.3 9 1.911 8 252,161 47.53

1.852 8 3 23 ,440 49. 15

1.847 7 233 49.30

1.828 3 113,152 49.83

1.822 2 521 50.03

1.807 12 510, 033 50.46

1.775 2 123 51.45

1.750 3 162 52.23

1.730 4 522,451,+ 52.88

1.725 5 243 53.05

1.696 3 450 54.03

1.678 6 171 54 .65

1. 667 3 441, 271 55.06

1,652 2 213 , 343 55.56

References

Margulis, T.N. and D. H. Templeton (1962).

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist. 117, 334-357.

Tutton, A. E. H., and M. W. Porter (1912).

Crystallographic constants and isomorphous relations of the double chromates

of the alkalis and magnesium, Min. Mag.

16, 169-196.

11
Ammonium Manganese Sulfate Hydrate, (NH4)2iVln(S04) v6HnO (monoclinic)

Sample

The sample was prepared at room temperature by slowly evaporating a 1:1 aqueous

solution of (NH4)3S04 and MnSO^

.

Color

Pale pink

Optical data

Biaxial (+) N^=1.482, N3=1.456, Ny=1.492

2V is large.

Structure

Monoclinic, P2i/a (14), Z=2, isomorphous

with other "Tutton Salts" [Tutton, 1916]

.

The structure was determined by Montgomery et al. [1966]

.

Lattice constants

a(A) b(A) c(A)

Cipriani

[1958] 9. 29 12.66 6.211 107 .05°

Montgomery et

al. [1966] 9.40 12.74 6.26 107°

NBS,

sample

106°49

at 25 °C 9.374 12.676 6.253

±.002 ±.002 ±.001 ±1 '

Density

(calculated) 1.827 g/cm^ at 25° C.

Additional patterns

1. PDF card 11-134. [Cipriani, 1958]

0 Internal standard Ag, a = 4.08641 A

CuKa 1 X = 1.54056 A; temp. 25 °C

o d (A) r

i

/ o 3 1 6 110 12 „09

6.34 20 020 13 . 95

5.98 16 001 14o 80

C /IT 5 . 4i 45 Oil 16.38

5.28 12 111 16. 77

5 . 18 25 120 17.10

4.491 20 200 19 . 75

4.356 25 021 20.37

4.287 50 l21 20. 70

4.227 100 210, 201 21.00

4.172 45 111 21.28

4.010 11 211 22 . 15

3 .824 80 130 23 . 24

-3 CCA J o ob4 10 220 24.27

i .bZ 1 10 121 24 . 52

3.517 6 221 25.30

3 .453 16 031 25.78

3 .422 19 131 26.02

3 . 177 25 201 28. 06

3 . 079 25 211, 230 28. 98

3 . 03 1 45 Il2 29.44

2.986 8 140 , 23

1

29. 90

2 . 965 7 3 11 30.12

2 . 911 15 012,310 30 . 69

2 . 834 20 212 3 1 . 54

2 . 801 25 122,041 31.93

2.749 12 321 3 2.54

2 .703 3 022,320 33 . 11

2 . 643 5 222 33 . 89

2 . 587 10 240 34 . 64

2.576 7 141 34.80

2.539 11 231 35.32

2 .475 30 331 36.27

2 .43 9 6 330, 150 36.82

2 .397 4 232 37 .49

2.336 5 051,401 38.51

2.295 3 411 39.23

2.242 15 241,400 40 . 19

2„228 6 132 40.45

2.208 7 410,250 40 .84

12
Ammonium Manganese Sulfate Hydrate, (NH4)2lVln(S04) 2-6H20 fmonocllnic) - continued

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) T

1 ^ ( )

2 . 199 6 151,341 41.01

2 . 176 20 042, 340 41.47

2 . 157 6 33 2 41„ 84

7 242 42 . 14

O 11/1 14 420,060 42 .74

5 Il3 44.10

2 .029 4 213 44.62

2.004 6 422 45 . 21

1 Q Q 1 12 061 45 . 52

1 n c o 1 . y lay 6 232 46.30

X . you 7 351 46.54

1.93 4 8 052,350 46.94

1.902 6 411, 023 47 .78

X o yy u 6 261,432 48. 10

1 . 879 3 441 48.39

1.854 8 511,323 49.09

1.849 8 233 49.23

1.831 7 440 49.76

1.814 8 242 50.26

1.7 83 6 352 51. 18

1.776 8 510, 170 51.41

1.7 64 4 403 , 123 51.77

1.749 7 162,413 52.26

1.725 8 360, 243 ,+ 53.03

References

Cipriani, C. (1958). Manganese boussinggaultite of Larderello (Tuscany) , Rend.

Soc. Mineral. Ital. 14, 124 - 137.

Montgomery, H., R. V. Chastain and E. E. Lingafelter (1966) . The crystal structure of Tutton ' s salts. V. Manganese am- monium sulfate hexahydrate. Acta Cryst.

20, 731 - 733.

Tutton, A.E.H. (1916). The monoclinic double sulphates containing ammonium.

Trans. Roy. Soc. London Ser.A 216, 1-62.

13
Ammonium Mercury Chloride, NH4HgCi3 (tetragonal) (revised)*

Sample

The sample was precipitated from solutions of ammonium chloride and mercury

chloride. Spectrographic analysis showed

the only impurity greater than 0.001

percent to be 0.01 to 0.1 percent silicon .

Color

Colorless

Optical data

Uniaxial (+) N =1.793,

higher index could not

curately because the

sample reacted.

)

N =1.84. (The

e be measured ac- index liquid and

Structure

Tetragonal, P***, Z=l, space group

resolved by Harmsen [193 8] . not

Lattice constants

a(A) c(A)

Harmsen [193 8] 4. 20 7 .96

NBS, sample at 25 °C 4.1977 7 .9353

±.0001 ±.0002

Density

(calculated) 3.859 g/cm^ at 25° C.

Reference intensity

I/I

corundum =3.1

Additional patterns

1. PDF 18-116 [Swanson et al., 1967]

*Intensity values reported earlier by NBS

have been modified.

0 Internal standard Ag, a = 4.08641 A

CuKa , A = 1.54056 A; temp. 25 °C

0 a (A) / hkl

1 • y O 100 001 11. 15

4.199 65 100 21.14

3 .967 25 002 22.39

7 11 J . / X X 40 101 23 .96

O Q Q 60 110 30.07

O D Q "3 Z . OOO 6 102 30.99

2„782 30 111 32.15

2.645 20 003 33 .86

O "3 "7 "7 / o -3 / / 17 112 37.81

z . z J y 20 103 40. 25

o n Q Q z o uy

y

13 200 43 .06

2 .029 9 201 44.62

1.983 9 004 45 .71

i o y / 4 20 113 45 . 93

L 1 1 8 210 48.45

1 Q c: c X o OD D 6 202 49.06

1.827 7 211 49.88

1.793 8 104 50.88

X . byob 2 212 54.00

X . D4y X 10 114 55 .69

1 A A X

.

d44 3 10 203 5 5.86

1. 5868 1 005 58.08

1.5308 7 213 60.42

X . 4o4

J

4 105, 220 62 . 52

X . 43 DO 3 221 63 .74

X . 44 X

/

3 204 64.59

1.3994 3 115,300 66.79

1.3899 2 222 67 . 31

1.3781 2 301 67 . 96

1 . 3 63 5 3 214 68. 79

1 . 3 274 4 310 70.94

1.3227 2 006 71.23

1.3092 3 311 72.08

1.2943 2 223 73 .04

1.2658 2 205 74.96

1.2616 4 106 75.25

1.2587 4 312 75.46

1.2366 2 303 77.05

1.2116 1 215 78.95

1. 2081 3 116 79.22

14
Ammonium Mercury Chloride, NHjHgCU (tetragonal) (revised) - continued

o Internal standard Ag, a = 4.08641 A

CuKa , A = 1.54056 A; temp. 25 °C

d (A) I hkl 2tJ(°)

1.1881 2 224 80. 83

1.1865 2 313 80.96

lo 1646 1 320 82.81

1.1518 1 321 83 .94

1. 1434 1 3 04 84.70

1. 13 3 3 1 007 85 . 63

1.1190 1 206 87.00

1 o 103 2 2 314 88.56

1.0944 2 107 89.47

1.0837 <1 225 90.59

1.0810 2 216 90.88

1.0656 1 323 92.58

1.0590 2 117 93 .33

1.0496 1 305,400 94.42

1.0184 2 315,410 98.29

1.0095 1 411 99.46

1.0043 2 324 100.16

0 o 997 5 2 207 101. 10

.9920 1 008 101.88

.9893 1 330 102 • 26

.9874 1 226 102 .54

.9756 1 403 104.28

.9706 2 217 105.05

.9655 2 108 105 .84

.9612 2 306 106.51

.9502 <1 413 108.32

.9408 1 118 109.91

References

Harmsen, E. J. (1938). The crystal structure of NH4HgCl3 , Z. Krist. lOOA, 208 - 211.

Swanson, H.E., H.F. McMurdie, M.C. Morris,

and E.H. Evans (1967) . Standard x-ray

diffraction powder patterns, Nat'l. Bur.

Std. U.S. Mono. 25, Sec. 5, 9-10.

15
Ammonium Nickel Chromium Oxide Hydrate, {NH4)2Ni(Cr04)2-6H20 (monoclinic)

Sample

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

solution of (NH4 )2Cr04 and NiCr04 .

Color

Unground : deep yellowish green

Ground: brilliant greenish yellow

Optical data

Biaxial, Na=1.656, Ny=1.676, 2V is very

large

Structure

Monoclinic, P2i /a (14), Z = 2. Isostructural with other "Tutton Salts", by com- parison of the powder patterns. The

structure of a "Tutton Salt", (^4)2-

Mg (SO4 ) 2 • 6HsO , was determined by Margulis and Templeton [1962].

Lattice constants

NBS,

sample

at 25 °C

a(A) b(A) C(A)

9.420

±.001

12.603

±.002

6.275

±.001

105°54'

±1'

Density

(calculated) 2.016 g/cm^ at 25° C.

Reference intensity

corundu

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

u (A.) / hkl 28(°)

0 • J J. 16 020 14 . 03

6.04 12 001 14.66

5.45 40 Oil 16.26

K O D D . ZO 7 111 16.78

3 . 1 0 25 120 17.11

4 . _> J U 25 200 19 .58

4.358 18 021 20.36

4.269 95 121, 210 20 .79

/I 0 0 "7 100 111,201 21.00

/I n n u 8 211 22.19

75 130 23 .32

3 . 657 19 121 24.3 2

3 .508 4 221 25.37

T A A 0, 18 031 25.81

16 131 26.14

J • zz

10 201 27 .63

3 .152 14 040 28. 29

3 .124 14 211 28.55

40 112 29.35

0 Oil 1 8 231, 140 29.99

z • y J 0 10 310, 012 30 .42

2.908 8 202 30.72

2.87 2 18 221 31.12

z . oUd 15 122 31.88

T "7 "7 O 7 141 32.27

2.753 8 321 32.50

2.722 6 320, 022 32.88

2.63 8 3 222 33 .96

2 . 597 6 112 34.51

2 . 579 6 141 34.75

2.555 8 231 35.08

2.525 4 241 35.53

2 .470 20 331 36.34

2 .451 7 330,032 3 6.64

2.427 2 150 37 .01

2.399 3 311 37 .45

2 .388 3 232 3 7.64

2.326 3 322,051 3 80 67

2.2 80 3 321 39.49

2.252 15 241 40.01

16
Ammonium Nickel Chromium Oxide Hydrate, (NH4)2Ni(Cr04) 2-6H20 (monoclinic) - continued

o Internal standard Ag, a - 4.08641 A

1 A 1.54056 A; temp. 25 °C

d (A) 7 hkl 20(°)

2.230 4 410 40.41

2.202 6 250 40.95

2 . 193 7 421, 341 41 . 12

2.17 8 16 340, 042 41 .43 2.163 6 251 41 . 72

2.131 12 420 42. 39

2.112 2 222,331 42 .77

2 . 079 2 412 43 .49

2.061 2 113 , 203 43 . 90

2.033 3 213 44 . 54

2.011 4 003 45.05

2.001 3 422 45.29

1 . 984 5 061, 123 45 . 70

1.976 5 l61 45 . 88

1.944 6 351 46. 68

1.934 7 350,052 46.93

1. 914 9 313 47.47

-L . 17 V-/ O 6 252 , 161 47 . 75

1. 880 3 261,441 48. 37

1.863 4 511 48 . 85

1 . 849 7 233 49.23

1. 83 9 8 113,440 49. 53

1. 827 4 242, 152 49. 86

1.816 5 033 50.21

1.811 4 322 50.34

1.793 7 510 50.87

1.783 2 123 51.20

1. 777 2 352 51.37

References

Margulis, T.N. and D. H. Templeton (1962).

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist. 117, 334-357.

17
Ammonium Zinc Fluoride, NH4ZnF3 (cubic)

Sample

The sample was precipitated by mixing

methanol solutions of ZnBrg and NH^HFg,

as described by Haendler et al. [1958].

Color

Colorless

Structure

Cubic, Pm3m (221), Z=l, perovskite type.

Isostructural with KZnFs [Crocket and

Haendler, 1960]

Lattice constants

Crocket and Haendler [ 1960]

NBS, sample at 25 °C

a(A)

4.115

4.1162

±.0001

Density

(calculated) 3.343 g/cm^ at 25° C.

Reference intensity

VI =3.8

References

Crocket, D.S., H.M. Haendler (1960). Synthesis of f luorometallates in methanol.

Some structure relationships, J. Am.

Chem. Soc. 82, 4158-4162.

Haendler, H. M. , F. A. Johnson and D. S. Crocket (1958) . The synthesis of ammon- ium f luorometallates in methanol, J. Am.

Chem. Soc. 80, 2662-2664.

o Internal standard W, a = 3.16516 A

UUJxoi X = 1.54056 A; temp. 25 °C

d (A) I hkl 26(°)

4.118 100 100 21.56

2.910 70 110 30.70

9 T 7 < 1 TIT 2.0580 50 o n n ZUU 43 . y o

1. 8409 35 o T r\ 210 49 . 47

1.6800 18 211 54.58

1.4552 20 220 63 .92

± . J / ±o 13 3 UU bo . 3 2 1.3014 5 3 10 7 2 . 58

1.2409 <1 T T T 3 li "7 ~l A

1 G , 1 ^:

1.1884 5 222 80.81

1.1417 4 320 84.86

J. . X U U X 5 3 21 Q Q Q Q OO . OO

1.0290 2 400 96.93

0.9984 5 410 100. 98

.9702 2 411 105.11

.9204 4 420 113.62

,8982 3 421 118. 10

.8775 2 332 122.75

,8402 4 422 132.91

.8232 2 43 0 13 8.67

.8072 4 510 145 . 19

18
Barium Bromate Hydrate, BaCBrOo) /HnO (monoclinic)

Sample

The sample was a reagent grade material

from Mallinckrodt Chemical Works, St.

Louis, Missouri.

Color

Colorless

Optical data

Biaxial (+) Na=1.650, Ny=1.738, 2V is

small

.

Structure

Monoclinic, I2/c (15), Z=4. The structure of Ba (BrOs )

2

-HeO was determined by

Kartha [1953]

.

Lattice constants

a(A) b(A) c(A)

Kartha

[1953] 9.06 7.92 9.66 93°5'

NBS,

sample

at 25t; 9.069 7.901 9.63 9 93°16.9'

±.001 ±.001 ±.001 ±.4'

Density

(calculated) 3.960 g/cm^ at 25° C.

Reference intensity

^ ronindum 2 • 8

Additional patterns

1. PDF card 16-247 [Weigel et al., 1962].

(In this reference and on the card, the

formula was inadvertently given as BaBrOa 'HgO)

.

0 Internal standard W, a = 3.16516 A

CuK Qi A = 1.54056 A; temp. 25 °C

d (A) / hkl

5.94 55 110 14,90

4.53 9 200 19,57

Q Q R n 25 020 22 ,49

3.815 12 112 23 , 30

3 ,705 50 211 24.00

3 .679 15 112 24. 17 3.576 25 211 24.88

"3 /lie: 50 121 26.07

3 .396 55 202 26.22

3 .363 13 121 26.48

3.208 60 202 27.79

3 .055 40 022 29.21

100 220 29. 99

2.819 7 310 31,72

2.575 4 222 34, 81

2.542 15 031 35,28

2.531 13 130 3 5,44

12 312, 222 36,00

2.430 6 123 36,96

2.407 6 004 37.33

2.374 25 123 37,87

2.353 10 321 38.21

0 TOO 9 321 39,09

2.262 40 400, 114 39. 81

2.231 13 231 40.40

2.225 12 132 40.51

2.203 9 114,231 40.94

11 204 41.43

2. 148 6 411 42.02

2.076 6 204 43 .57

2.036 U J J

A A A ^ 1.985 3 330 45.67

1.964 14 323,420 46. 18

1.907 4 224 47.66

1,896 6 141 47.93

1,888 18 141 48,15

1.882 11 233,314 48.33

1.859 8 332 48.96

1.850 15 422 49.20

1.848 15 413 49,27

19
Barium Bromate Hydrate, Ba(BrO

0 Internal standard W, a = 3.16516 A

CuKa, = 1.54056 A; tenip. 25 °C

d (A) / hkl

1. 83

16 233 49.75

1.827 16 042 49.88

1.810 13 332, 240 50.36

1.788 8 422 51.04

1.784 8 314 51. 15

1.765 15 510 51.76

1.758 18 134,413 51. 97

1.715 4 125 53 .37

1.703 6 431 53 .80

1.695 12 215 54.07

1 . 578 7 431 54. 66

1.637 8 341,521 56. 14

1.628 4 512 56.48

1. 609 5 521 57.19

1.6040 6 006,404 57.40

1. 5566 7 150 59.32

1. 5535 13 035 59.45

1.5359 5 325 60.20

1.5267 4 044 60. 60

1. 5092 4 600 61.38

1 . 503 2 5 334 61 . 65

1.4908 4 23 5 62.22

1.4848 8 152,206 62.50

1.4776 6 611, 152 62.84

1.4644 8 602 63.47

J- . H- *T g 244 514 63 . 57

1.4526 6 611 64.05

1.4376 8 442 64. 80

1.4340 7 226, 523 64.98

1.4309 5 244 65.14

1 .4170 5 053 , 602 65 . 85

1.4094 8 620 66.26

1.4069 9 442, 532 66.39

1.3995 5 350 66.79

1.3729 4 622 68.25

1.3629 4 316,253 68.83

1.3534 5 352 69.3 8

1.3434 5 253 69.97

1.3348 5 352 70.49

1.3297 4 541 70.80

)2-H20 (monoclinic) - continued

o Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

d (A) / hkl

1 . 3 170 4 060 71.58

1.3143 4 541 71.76

1.3094 7 43 5 72.07

1.3062 5 631 72,27

1.3010 5 154 72.51

161 , 4573.37

1.2784 4 451, 217 74.10

1.2748 4 405 74.35

1.2545 4 43 5 75.75

1.2510 3 712,543 76.01

1 9 ? ? Q 4 633 77.26

1.2281 3 721, 252 77.69

1.2244 5 3 54 7 7.97

1.2173 5 712,327 78. 51

1.2139 4 246,543 78.77

1.2112 4 721,163 78.98

1. 1992 4 640 79.93

1. 1919 7 237,633,+ 80.52

1. 1887 6 624 80.78

1. 1593 4 723 82.41

1.1558 5 552 82.71

References

Kartha, G.(1953). Structure of halogenates

of the type A(B03)g'H20, Proc. Indian

Acad. Sci. Sect. A38, 1 - 12.

Weigel,D., B. Imelik and M. Prettre (1952)

Hydrates des sels oxygenes de nickel.

Bull. Soc. Chim. France 1962, 1427-1434.
Barium Chlorate Hydrate, BafCIOj) 2-H20 (monoclinic)

Sample

The sample was obtained from Matheson.

Coleman and Bell, Co., East Rutherford,

N.J

.

Color

Colorless

Optical data

Biaxial (+) Na=1.564, N3=1.58, Ny=1.634,

2V is medium.

Structure

Monoclinic, I2/c (15), Z=4. The structure of Ba (CIO3 ) 2 "HsO was determined by

Kartha [1952]

.

Lattice constants

ci(A) b(A) c(A) PC)

Kartha

[1952] 8.86 7.80 9.35 93°30 ' ±.02 ±.02 ±.02

NBS,

sample

at 25 °C 8.938 7.83 7 9.418 93°42.6'

±.001 ±.001 ±.001 ±.4'

Density

(calculated) 3.251 g/cm^ at 25° C.

Reference intensity

Additional patterns

1. PDF card 1-0155 [Hanawalt et al., 1938]

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) I hkl 6,01 40 Oil 14.73

5.88 100 110 15.05

ft » D _/ 12 002 18. 90

4.462 3 200 19 . 88

3 .923 10 020 22 . 65

3.753 25 112 23 .69

3 .658 50 211 24.31

15 112 24 . 70

3 .517 20 211 25.30

3.3 82 40 121 26.33

3.343 55 202 26.64

3 .321 30 121 26.82

0 . >l- J 60 202 28.44

3 .011 30 022 29 . 64

2.944 40 220 30.34

2.910 40 013 30. 70

2.779 10 310 32 . 18

18 031 35 . 64

2.510 19 130, 213 35.75

2.458 6 3 12 36. 52

2.391 10 123 37.58

2.373 6 213 37.89

Z . J D U 10 004 38. 27

2.327 55 321 38. 66

2.269 8 321 39 . 69

2. 229 25 400,132 40.43

2.216 25 114 40.69

25 231 40. 81

2.195 6 132 41.09

2 . 175 14 231 41.48

2. 151 6 114 41. 96

2. 137 18 204 42.26

2.120 7 411 42.61

2.067 4 402 43 .76

2 .026 8 204 44.69

2.006 7 033 45.16

1.966 5 402 46.14

1.959 4 040 46.31

1.938 10 420,323 46. 85

1.870 5 141 48. 65

I/I

21
Barium Chlorate Hydrate, Ba(CIO

o Internal standard Ag, a = 4.08641 A

CuKa 1 X = 1.54056 A; temp. 25 °C

d (A) I hkl

1 . 860 0 T "5 *i J J

A Q Q/1 1.850 7 314 49.22

1.845 6 3 23 49.35

1.827 8 422,015 49.86

1 . 823 6 413 49.98

1 . 809 r n /in 1.802 12 233 50.60

1.794 10 240 50.86

1. 785 5 332 51.14

1.758 8 422 51.98

1 . 743 J 14 CO AC 1.739 5 510 52.60

1.731 9 134,215 52.86

1.721 5 413 53 . 19

1 . 691 2 242 54.21

1. 683 QO

/I "3 1 TOR _>4 . 4 / 1.673 4 404 54.84

1.665 6 512 55.10

1. 661 5 242 55.25

1. 656 8 215,431 55.45

1. 643 A4 Db . yu 1,622 2 341 56.72

1. 616 4 521 56.93

1 , 598 3 512 57.62

1 . 584 3 521 58.21

1. 567 6 404 58.87

1.544 4 150 59.86

1. 539 3 334,424 60.06

1.530 4 116 60.47

1.526 8 03 5 60. 62

1.523 8 433 60.75

1.511 3 325 61.30

1.505 2 044 61.58

1.498 3 116 61.90

1.47 6 6 334 62.92

)/HoO (monoclinic) - continued

o Internal standard Ag, a - 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

; hkl

1 .47 2

-7/ A A r\ ^A "3 _U oj • Xz 1.462 4 152,433 63 .60

1.457 4 611 63.83

1 . 449 4 206 64.22

1 , 444 6 602,244 64.46

1.43 6

CD

"5 O c: J Z D

a,OftA ,00Q A 1.428 4 53 2 65.27

1.422 5 442,23 5 65.62

1.408 6 523,226,+ 66.33

1 . 402 4 053,316 66.68

1.392 b ouz D / • Z J- 1.387 8 442 67.45

1.371 1 415 68.34

1. 358 2 514,613 69. 14

1.350 2 145 69. 59

1 . 3408 2 J 3 Z / U , X J 1.3312 2 145,316 70.71

1,3234 6 017 71.19

1 , 3 189 6 352 71.47

1,3062 2 060 72 . 27

1.2974 4 541,154 72.84

1. 2910 6 435, 217 73.26

1. 2835 3 154 73 .76

1. 2784 4 161 74.10

1. 2717 3 444 74.56

1. 2681 4 l27 74.81

1.2578 1 710 75.53

References

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

(1938). Chemical analysis by x-ray diffraction, Ind. Eng. Chem. Anal. Ed. 10,

457 - 513.

Kartha, G. (1952). Structure of barium

chlorate monohydrate, Ba (CIO3 ) s -HsO, Acta

Cryst. 5, 845 - 846.
Cadmium Imidazole Nitrate, Cd(C3HjN2)g(N03) o (hexagonal)

Sample

The sample was prepared by C.W. Reimann

by precipitation from a water solution

of CsH^Ns and Cd(N03)2.

Color

Colorless

Optical data

Uniaxial (-) Ne=1.558, No=1.564

Structure

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

with imidazole nickel nitrate, the structure for which was reported by Santoro

et al. [1969]

.

Lattice constants

a(A) c(A)

NBS, sample at 2 5 °C 12.636 15.044

±.001 ±.001

Density

(calculated) 1.544 g/cm^ at 25° C.

Reference intensity

Polymorphism

A polymorph precipitated concurrently

with this hexagonal form.

References

Santoro, A., A.D. Mighell, M. Zocchi and C. W. Reimann (1969). The crystal and mo- lecular structure of hexakis ( imidazole

)

nickel (II) nitrate, (C3H4 ).. Ni (NO3 )a , Acta Cryst. B25, 842-847.

0 Internal standard W, a - 3.16516 A

1.54056 A; temp. 25 °C

r

i hkl

8.83 40 101 10.01

6.31 95 110 14 . 02

6.201 100 012 14 .27

5 . 139 13 021 17 .24

5.015 1 003 17 . 67

4.425 1 202 20 . 05

3 .992 35 211 22 . 25

3 . 924 40 113 22 . 64

3 . 626 4 5 122 24 .53

3.559 3 104 25.00

3.161 7 220 28. 21

3 .100 2 024 28.78

2 . 975 12 131 30.01

2 . 949 10 303 30.28

2 . 901 9 015 3 0.79

2 . 815 7 312 31.76

2 .786 2 214 3 2 . 10

2 . 675 8 223 33.47

2 . 639 4 205 33 .94

2.571 <1 042 34.87

2.477 5 321 36.23

2.433 5 125 36.91

2.3 87 6 410 37 . 65

2 .383 7 23 2 37.72

2 . 362 5 134 38.06

2,332 1 116 38. 58

2 . 214 1 404 40.72

2. 166 4 051 41. 67

2 . 157 6 4 13 4 1 . 84

2.136 3 315 42 .27

2 . 108 2 107,330 42.86

2 . 102 2 502 42 . 99

2 . 089 324 43.28

2.066 2 306 43 0 78

2.049 2 241 44.17

2 .024 1 04 5 44.73

2.000 2 027 45.31

1.995 2 422 45.42

1.963 1 226 46. 20

1.949 2 511 46.57

1. 941 2 333 46.75

1.927 1 235 47 . 13

23
Cadmium Imidazole Nitrate, Cd(C3H4N2)6(N03)2 (hexagonal) - continued

0 Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 "C

d (A) 20(°)

X • 3/U / 9 17 Al4 / • D J 1.901 1 152 47 , 80

1.853 1 018 49,13

1.824 1 600 49.95

1.811 1 244 50.33

J- • / O / ]_ 51.07

1.779 2 208 51.30

1.771 2 505 51.57

1.753 3 137, 520 52 . 12

1,741 2 514 52 . 51

1 7 "5 f) ^ 4 X D 1.712 2 128 53.47

1.690 1 407 54. 23 1.659 1 161 55.33

1.654 1 523 55.50

1 "5 9 7 DKj t 3 ^ 1.616 1 119 56.92

1.599 <1 318 57 . 60

1,554 1 351 59.41

1,544 1 345 59.86

± . D J 1 J- n 7 0 1. 525 <1 164 60.68

1.519 <1 309 60.92

1,506 <1 443 61. 50

1.490 <1 1-0'10,247 62 .26

1.459 <1 615 63 .71

1.450 1 0-2-10,517,+ 64 . 16

1.437 <1 526 64 .84

1.413 1 2 • 1 • 10 66.04

1.407 <1 624 66.40

1.392 1 713 67.18

1.369 <1 419 68.48

1.357 <1 0- 1- 11 69.18

24
Cesium Calcium Fluoride, CsCaFj (cubic)

Sample

The sample was prepared by treating

CS2CO3 and CaCOs with HF solution, drying, and heating the product to 1000 "C for two hours in a stream of nitrogen

gas . The sample was somewhat hygroscopic.

Color

Colorless

Optical data

Isotropic, N=l„456

Structure

Cubic, perovskite type, Pm3m (221), Z=l

[Ludekens and Welch, 1952]

Lattice constants

a(A)

Ludekens and Welch [1952] 4.523*

Klasens et al. [1953] 4.52

NBS, sample at 25 °C 4.5244

±.0001

*from kX units

Density

(calculated) 4.123 g/cm^ at 25° C.

Reference intensity

3.4

References

Klasens, H. A., P. Zalm and F. 0„ Huysman

(1953). The manganese emission in ABF3

compounds. Philips Res. Rep. 8, 441-451.

Ludekens, W„L.W„, and A. J. E. Welch (1952).

Reactions between metal oxides and fluorides: some new double-fluoride structures of the type ABF3 , Acta Cryst. 5,

841.

0 Internal standard Ag, a = 4.08641 A

CuKa , A = 1.54056 A; temp. 25 °C

I hkl 4.53 17 100 19.57

3 .202 100 110 27 .84

2 . 612 30 111 34.30

2 , 262 45 200 39.82

2.023 9 210 44.7 6

1„847 3 5 211 49 . 3

1

lo599 20 220 57.58

lo 508 5 300 61.45

1.430 13 310 65.17

1.3 64 9 311 68.78

1.306 5 222 7 2.30

1.255 4 320 75.71

1. 2092 13 321 79. 14

1. 1312 3 400 85o83

1.0975 2 410 89.15

1.0664 6 411 92 . 49

1.0382 3 331 95.79

lo 0117 6 420 99 . 17

.9873 2 421 102 . 56

.9646 3 332 105.99

.9235 3 422 113 .04

.9046 1 500 116.72

,8872 7 510 120.51

.8706 2 511 124.44

.8403 1 520 132.90

.8259 4 521 137.69
Cesium Lead Fluoride, CsPbFj (cubic)

Sample

The sample was prepared by treating

CssCOs with HF and adding PbFg o The mixture was heated at 450 °C for 17 hours.

Since the material was somewhat hygroscopic, the patterns were prepared with

the sample in a dry mount.

Color

Colorless :

Optical data

Isotropic, N=1.599

Structure

Cubic, Pm3m (221), Z=l, perovskite type,

[Schmitz-Dumont and Bergerhoff , 1956]

.

Lattice constants

a(A)

Schmitz-Dumont and

Bergehoff [1956] 4.81*

NBS, sample at 25 °C 4.7990

±.0002

* from kX

Density

(calculated) 5.966 g/cm^ at 25" C.

Reference intensity

I/I _ 7.1 ' corundum

Additional patterns

1. Schmitz-Dumont and Bergerhoff [1956]

0 Internal standard W, a = 3.16516 A

CuKai A ^ 1.54056 A; temp. 25 °C

/ hkl 20(°)

4.79 7 100 18.51

3.39 100 110 26.26

2.400 25 200 37 .44

2 . 147 4 210 42.05

1 . 959 30 211 46.3 2

1 . 695 12 220 54 . 01

1.598 1 300 57.60

1.517 10 310 61.01

1 o 447 1 311 64.3 3 1 . 3 86 3 222 67 .54

1.2826 8 321 73 . 82

1.1996 1 400 79.90

1.1641 1 410 82.84

1.1314 3 330 85.82

lo0732 3 420 91.74

1.0231 2 332 97.68

.9796 1 422 103 .69

.9413 3 510 109.83

.8760 2 521 123.11

Polymorphism

According to Schmitz-Dumont and Bergerhoff [1956] this cubic phase is metastable at room temperature, being stable

only between 615 °C and its congruent

melting point at 725 °C

.

References

Schmitz-Dumont,0 . ,and G. Bergerhoff (1956).

Die Systeme Alkalif luorid/Bleifluorid,

Z. Anorg. Allgem. Chem. , 283, 314-328.

26
Cesium Magnesium Chromium Oxide, Cs.lVlgoCCrO.), (cubic)

Sample

The sample was prepared by heating a mixture of Cs3Cr04 and MgCrOi for one half hour at 440 °C in nitrogen.

Color

vivid greenish yelloWo

Optical data

Isotropic, N=1.890

Structure

Cubic, P2i 3 (198), Z=4, langbeinite type

by analogy with langbeinite, KsMgg (SO4 )3

,

and similar sulfates. The structure of

langbeinite was determined by Zemann and

Zemann [195 7] <>

Lattice constants

a(A)

NBS, sample at 25 °C 10.5543

±.0002

Density

(calculated) 3.742 g/cm^ at 25° C

Reference intensity

^ corundum ~

References

Zemann, A. and J. Zemann (1957). Die Kristallstruktur vom Langbeinit , KaMgs (SO4 )3

,

Acta Crysto 10, 409 - 413.

0 Internal standard Ag, a - 4.08641 A

CuKa , A = 1.54056 A; temp. 25 °C

/ hkl

6.091 xo 111 5.279 6 200 16.78

4.719 16 210 18o79

4.308 6 211 20.60

3.731 11 220 23 .83

3 . 517 1 1 Z D . J U

3 .336 100 310 26.70

3 . 182 25 311 28.02

3 .050 6 222 29.26

2 . 928 40 320 30,51

2 . 820 J Z J- 2.63 8 3 400 33 .95

2.560 25 410 35.02

2 .487 3 411 36.08

2.422 16 331 37 .09

2 . 360 c;D /ion J 0 • xu

2 .304 9 421 39.07

2 .250 7 332 40.04

2 . 154 11 422 41.90

2 . Ill 5 430 42.80

2 . 070 D xu 4J . by

2.031 4 511 44o58

1.960 10 520 46.28

1 0 927 4 521 47. 12

1 . 83 7 7 522 49.57

1 . 809 2 con 53 0 50 „ 3 9 1.784 3 531 51.16

1.759 2 600 51.95

1.735 8 610 52.72

1.712 19 611 53 .48

1„ 668 3 520 54 . 99

1.648 16 621 55.73

1.628 8 541 56.47

1 . 509 3 533 57 . 19

1.591 2 522 57 .91

1.573 7 630 58.54

1.556 5 631 59.34

1.523 4 444 60.76

1.507 3 63 2 51.48

1.492 4 710 62.16

1„477 2 711 62.85

1.463 2 640 63 .54

1.4493 3 720 64„21

1.4360 7 721 64.88

1.4101 3 642 66.22

27
Cesium Magnesium Chromium Oxide, Cs2lVlg2(CrO,)3 (cubic) - continued

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 "C

o d (A) 7 nkl

1<,3976 2 722 66.89

lo3856 z

"7 "3 n O / o -) D 1.3741 -) '7 "3 1 / J i DO . xy lo3514 A c d9 o bU

1.3403 A "7 "3 O / U o Xo

1.3091 3 810 72.09

1 . 2988 z TO "7 c; / Z • / 3 1.2894 1 TOO / J J 1.2796 T± ozU /4 o UZ

1.2705 oz X

'7/1

1.2615 3 653 75.27

1 . 2437 2 O T O ozz 1 r c A

/ D . 34

1.2268 D DOT oj X / / . /y

1.2187 Z. / dx -7 Q yl n / o . 4U

1.2110 X 662 79 . 00

1.2027 2 83 2 79.65

1 . 1952 2 752 80 a 25

1.1727 1 o4X QZ . 12

lol657 2 910 82 . 72

1.1586 2 9X1 83 o 34

1.1516 2 842 83 .96

1 . 1447 1 o o o 9zU 84 .58

1.1381 2 921 85 . 19

1.1253 1 664 86 „ 39

1.1189 2 922 87 .01

1.1127 3 930 87 .62

1 . 0945 i 852 89 .46

1.0888 3 93 2 90 .06

1.0719 1 940 91 . 88

1„0660 2 941 92 . 53

1.0609 1 933 93.11

1.0555 1 10- 0-0 93 .73

1.0503 1 10.1«0 94.34

1.0452 1 10 • 1 • 1 94.94

1.0349 1 IO'2-O 96.20

1.0299 2 10- 2'

1

96.82

1.0252 2 950 97.42

1.0205 2 951 98.02

1.0154 1 10'2''2 98.68

1.0111 1 10'3 -0 99.25

1.0063 2 10 -3 -1 99.89

28
Cesium Magnesium Chromium Oxide Hydrate, Cs.iVlgCCrOJn-GHoO (monoclinic)

Sample

The sample was prepared at room temperature by slow evaporation of a 1:3 aqueous solution of Cs2Cr04 and MgCr04 ,

Color

Unground: brilliant yellow

Ground: light greenish yellow

Optical data

Biaxial(+) Na=1.635,

2V is large.

N3=1.640, Ny=1.665,

Structure

Monoclinic, P2i /a (14), Z=2. Isostructural with other "Tutton Salts" [Tutton

and Porter, 1912] . The structure of a "Tutton Salt", (NH4 )2Mg(S04 )2 -SHaO, was determined by Margulis and Templeton

[1962]

.

Lattice constants

NBS,

sample

at 25

a (A) b(A) c(A)

9.604

±.001

12.953

±.001

6.369

±.001

106°6'

±1'

Density

(calculated) 2.749 g/cm^ at 25° C.

Reference intensity

!/' = 2.2

References

Margulis, T.N. and D. H. Templeton (1962).

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist. 117, 334-357.

Tutton, A. E. H. and M. W. Porter (1912).

Crystallographic constants and isomorphous relations of the double chromates of

the alkalis and magnesium, Min. Mag. 16,

169-196.

Internal standard W, a = 3.16516 A

CuKa, X = 1.54056 A; temp, 25 °C

d (A) J \ 1

/ . D 1 35 110 11,77

6.47 5 020 13 . 67

6.11 8 001 14.48

5 . 54 6 Oil 15 . 99

O.JO C T Q 4 111 16.46

D . J U 9 120 16.70

4.62 3 200 19.20

4.44 5 7 021 19.96

/I "3 n 4 . J dU 19 210 20 .40

4.302 100 201, 111 20 . 63

4 . 085 7 211 21.74

3 .911 70 130 22.72

3 .722 4 121 23 . 89

3 221 24 . 82

0 /I 0 0 J . 4 00 7 I3I 25 . 52

3 . 272 30 201 27 .23

3 .240 30 040 27 . 51

3 . 174 13 211 28.09

J . XD 1 15 230 28.30

1 ITT 3 . 13 i 25 131 28.48

3 . 087 25 II2 28. 90

3 .058 6 002, 140 29 . 18

3 .031 19 311 29 .44

2 . 991 7 310 29.85

2 . 980 9 012 29.96

n 0 c ^ 2.956 20 202 30.21

2.923 11 221 30.56

2.880 4 212 31.03

2 . 854 20 I22 31.32

Z . o4 Z 12 l41 31.45

Z , oiu 5 321 31. 82

2.776 5 320 32.22

2.688 2 222 33.30

2.63 8 3 141 33 .95

2.606 5 231 34.3 8

2 . 587 13 241 34 . 64

2.560 12 132 35 .02

2 . 527 25 331 35.49

2 . 505 8 330, 312 35.82

2 .483 7 122 3 6. 14

29
Cesium Magnesium Chromium Oxide Hydrate, Cs2Mg(Cr04) 2-6H20 (monoclinic) - continued

Internal standard W, a = 3.16516 A

CuKa, \= 1.54056 A; temp. 25 °C

o /

2

.

3 88 8 401, 051 37 . 64

2.376 7 322,151 3 7,84

2.348 5 411 38.31

^ . O -1- o 6 321 38,81

^ . o w ^ 18 241 39, 10

4 202 39.56

2.258 4 250 3 9.89

2.220 9 251 40 . 61

9 1 R9 7 242 41.34

9 17? 7 420 41.53

9^ 1 . X ^ o 5 060 41 . 82

2.153 5 331,402 41.93

2.121 2 412 42 . 59

^ • -L w ^ 2 160 42.99

9 DQ

1

3 113,431 43 . 24

z • u o O 2 213 43.78

2.039 5 003 44 .40

2.032 5 251 44 . 5 5 Z9 n 1

• U X 0 3 013 , 123 ,+ 44.95

2 152 45.08

± . ^ X 3 351, 223 4 5.51

1.977 6 052 45,85

1.947 4 252,313,+ 46,61

1 Q 9 Q 4 261 47.06

X

1 Q 9 ^ . z D 3 432 47 .18

X . yU'i 4 13 3 47 . 73 1.899 3 511, 312, + 47.87

1.885 5 323 48. 25

X • O ou 8 440 48.38

1 Q/l /I 1 033 49,38

X . oft u 4 59 1 T 9 9 49 . 50

1.827 3 510 49,87

1.815 5 170 50 . 22 1.810 6 123 50.37

1.804 6 431, 261 50.56

1.793 6 351,333 50.87

1.775 2 520, 361,

+

51.45

1.754 5 531,332 52.11

1. 727 4 133,043 52,99

1.713 5 171 53 ,44

1,597 3 530 53 ,99

1. 684 2 162,343,+ 54 .44

1.677 4 532 54,70

1.651 2 541, 342 55 . 62

1.637 2 402 56, 14

30
Copper Pyrazole Chloride, Cu(C3H4N2)4Cl2 (monoclinic)

Sample

The sample was prepared by C, W. Reimann

at NBS by evaporating an aqueous solution of CuClo and pyrazole at room temperature.

Color

Unground: vivid purplish blue

Ground: brilliant purplish blue

Optical data

Biaxial(-) Na=1.648, N3=1.660, Ny=1.670,

2V is large.

Structure

Monoclinic, C2/c (15), Z=4. Isostructural with Ni (C3 H4 Ns )4 CI2 , the structure for

which was determined by Reimann et al.,

[1967]

.

Lattice constants

NBS

sample

at 25°C

a(A) b(A) C(A) PC)

13 . 657

±.002

9.200

±.002

14.737

±.002

116°50 ' ±1

Density

(calculated) 1,544 g/cm^ at 25° C.

Reference intensity

I/I

'

, = 2,0 corundum

References

Reimann, C.W,, A.D. Mighell, and F.A.Mauer

(1967) . The crystal and molecular structure of tetrakispyrazole-nickel chloride

Ni(C3H4N3 )4Cl3 , Acta Cryst. 23, 135-141.

Internal standard W, a = 3.16516 A

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

d (A) 7 hkl

/ . J u Tit -Lz , -LZ 6o58 20 002 13 .45

6. 10 12 200 14.52

6.03 9 202 14.69

5.78 40 111 15 ,32

4 . bU D n 0 n ly . 3 U 4.348 4 112,021 20.41

4.314 6 113 20.57

4.035 5 311 22.01

3 .813 14 221 23 .31

* 1 1 \j Q0

n o 0 u z z Z 0 , 3 0

3 .663 100 204, 222 24.28

3 „413 6 402 26,09

3 ,245 6 311 27.46

3.201 1 314 27.85

J . J- / J_ X n 0 "3 Uz J

T Q TO z 0 . ±Z

3 .046 3 400 29.30

3 .015 2 404 29.60

2.888 4 222 30.94

2.83 0 4 132 31.59

Z9 7 P 10 / 0 -L CD J

"3 J-Z 10 J Z 0 xo 2o741 6 422 3 2. 64

2o722 2 115 32.88

2.690 2 421 33 .28

2.674 6 024 33 .49

z 0 du y

cr 3 XZ "3/1 "3 y1 J4 . j4

2.603 8 513, 132 34.42

2.534 19 331 3 5.40

2,520 14 424, 511 35.59

2 .444 10 206 36.75

Z . 4J y

c:3 3 3 3 3 b . o2

2.3 89 4 313 37.62

2.3 84 5 402 37.70

2.352 9 406 38.23

2.346 10 133 38.34

2.337 9 421, 134 38.49

2.311 3 425 3 8.94

2.296 4 331 39.20

2.239 2 604 40.25

2 . 173 3 224 41.52

2. 159 3 226 41.81

2.150 3 240, 242 41.98

2.094 2 134,426 43 .16

2 .054 3 317 44.06

2.033 6 533 44.52

31
Gadolinium Titanium Oxide, Gd2Ti05 (orthorhombic)

Sample

The sample was made at NBS by J. S. Waring, by heating a mixture of GdsOs and

TiOg at 1550 °C for 16 hours.

Color

Colorless

Structure

Orthorhombic, Pnam(62) or Pna2i(33) Z=4,

isostructural with Y2Ti05[Mumme and Wadsley, 1968] . The structure of YsTiOg was determined by Mumme and Wads ley [1958] .

Lattice constants

a(A) b(A) c(A)

Mumme and Wads ley

[1968] 10.48 llo33 3.76

NBS, sample at

25 °C 10.4788 11.328 3 .7547

±.0004 ±.001 ±.0002

Density

(calculated) 6.593 g/cm^ at 25° C.

Polymorphism

GdsTiOg undergoes a reversible phase

transition at 1712°C [Waring and Schneider, 1965]. The structure above that temperature has not been determined.

Additional patterns

1. PDF card 16-393 [Queyroux, Laboratoire

de Vitry du C.N.R.S.]

2. PDF card 18-528 [Waring and Schneider,

1965]

*Intensity values were obtained from the

spacing pattern and may be subject to

preferred orientation.

Internal standard W, a = 3.16516 A

CuK

O a, A.= 1.54056 A; temp. 25 °C

d(A) / * hkl

7.69 15 110 11.50

5.65 2 020 15.66

5 . 24 6 200 16.92

4.98 8 120 17.81

4.7 54 10 210 18.65

3 .849 •3 J z z u

3 .553 20 130 25.04

3.376 5 111 26.38

3 .337 2 310 26. 69

3 .063 90 230 29.13

3 .053 100 JL 2.999 4 121 29.77

2 . 971 10 320 30.05

2o945 10 211 30.32

2 .832 2 040 31.57

2.736 1 AO ^9 7 n 2.661 15 031 33 .65

2 . 619 10 400 34.21

2.579 6 131 34.75

2.562 6 330 34.99

2.552 A AID T R TO

J D o Xo 2.495 4 311 35.97

2.331 10 321 38. 59

2.214 5 150 40.7 2 2.151 1 430 41.97

2.118 -L Z O J -L ftZ o OD

2.110 8 411 42.82

2.076 4 241 43.55

2,062 2 510 43 .88

2 .009 8 421 45.08

1. 965 D D Z U ^ D o XD

1. 924 4 440 47.21

1 . 908 3 151 47.62

1.898 4 341 47.88

1.889 4 060 48. 14

1.878 15 002 48.43

1.867 20 431 48.73

1.859 3 160 48.97

1.83 3 <1 530 49.70

1.8068 3 511 50.47

1.7453 2 600, 212 52.38

1.7416 4 521 52.50

1.7257 1 610 53 .02

1.7117 1 441 53 .49

1.6958 2 351 54.03
Gadolinium Titanium Oxide, GdjTiOc (orthorhombic) - continued

o Internal standard W, a = 3.16516 A

CuKai X= 1.54056 A; temp. 25 "C

o d (A) I hkl

1.6843 1 540 54.43

1.6687 4 620 54.98

1.6654 8 161 55. 10

1. 6607 7 3 60, 13 2 55. 27

1.6472 2 531 55.76

1.63 64 <1 312 56.16

1.6053 5 261 57.35

1 . 6009 15 232, 170 57 .52

1.5838 12 601 58. 20

1.5684 3 611 58. 83

1.5382 3 550 60.10

1.5261 5 402,621 60.63

1.5188 5 361 60.95

1 .5152 5 332 61. 11

1.4863 2 640,071 62 .43

1.4837 2 710 62.55

1.4473 1 720 64.31

1 .4320 1 152 65.08

1 .4030 1 180 , 560 66. 60

1 . 3917 1 730 67.21

1.3879 1 512 67.42

1.3827 1 650,641 67.71

1.3 577 <1 522 69. 13

1 . 3434 2 442 69. 97

1.3312 2 062 70.71

1.3203 4 162 71.38

1.3140 2 181,561 71.78

1.3100 1 800 72.03

Io30l3 <1 810 72.59

1. 2705 <1 612 74.64

1.2539 1 542 7 5.80

1.2497 2 190 76. 10

1.2472 2 622 76.28

1.2438 1 013,362 76. 53

1. 2349 <1 113 77.18

1. 2293 1 811 77.60

1. 2176 4 172,203 78.49

1.2111 4 63 2 78. 99

1. 1931 1 272,091 80.42

lo 1880 3 033 80.84

1. 1852 5 751 81.07

1.1753 1 831 81.90

1. 1645 2 712 82.82

1.1462 1 722 84.45

1. 1405 1 920 84. 97

*Intensity values were obtained from the

spacing pattern and may be subject to

preferred orientation.

References

Mumme, W, G.,and A. D. Wadsley (1968). The

structure of orthorhombic Yj TiOg , an ex- ample of mixed seven and fivefold coordination. Acta Cryst. B24, 1327-1333.

Waring, J. L,, and S. J. Schneider (1965).

Phase equilibrium relationships in the

system GdsOa -TiOs , J.Res.NBS 69A, 255-61.
Gallium Phosphate Hydrate, GaPOj-ZH.O (monoclinic)

Sample

The sample was prepared by Alvin Perloff

at NBS, from GasOs dissolved in dilute

H3PO4. -This solution was then layered

with water slightly alkaline with NH4OH.

Color

Colorless

Optical data

Biaxial, Na=1.605, Ny=1.610

Structure

Monoclinic, P2i /n (14), Z=8. The structure of GaP04 '21120 was determined by

Mooney-Slater [1966]

o

Lattice constants

a (A) b(A) C(A) fi(°)

MooneySlater

102°42

[1966] — 9.11 9.64 9.68

NBS,

sample

102°52 ' at 25 °C 9.7 54 9.63 9 9.690

±.001 ±„001 ±.002 ±1

Density

(calculated) 3.002 g/cm=' at 25° C.

References

Mooney-Slater, R.C.Lo (1966). The crystal

structure of hydrated gallium phosphate

of composition GaP04'2H20, Acta Cryst

.

20, 526-534.

0 Internal standard Ag, a = 4.08641 A

CuKa 1 X = 1.54056 A; temp. 25 °C

d (A) r

L HKhhl

I

( )

1 . oU 50 loi 11.64

6.76 95 110,011 13 .09

6.06 65 101 14.61

Joy/ 100 111 14,83

D . IJ <1 111 17.28

A 1 C 4 . / D 25 200 18.67

4.298 18 120,021 20. 65

4.265 20 210 20.81

4.241 14 012 20.93

A TOO 4 . ly b 18 112 21„15

4 . 072 20 I2I 21.81

3 .800 5 202 23 .39

3 .775 4 121 23 .55

3 . 614 13 112 24.61

3.382 8 220 26.33

3.359 12 221 26.51

3 .229 2 301 27 . 60

3 .209 6 103 27 . 78

3 . 061 35 311 29.15

3.035 45 221, 122 29.40

3 . 009 15 310 29.66

2o984 35 222 29.92

2.959 30 131 30.18

2 . 891 30 212 30.91

2 . 83 8 14 131 31.50

2 . 820 45 312,301 31.70

2.707 8 311 33 .06

2.684 6 321 33 .36

2 „ 673 16 123 33 . 50

2 . 663 14 230 33 . 62

2 . 647 14 320,132 33 .83

2.564 15 222 34.96

2.534 10 303 35.39

2 . 514 4 223 35 . 69

2 .479 7 132 36.20

2 .453 5 232,313 36.61

2o434 8 321 36.89

2.426 12 123 37 .02

2.409 6 040 37.30

2.378 6 400 3 7.80

2.336 11 140,041 38.51

2.321 4 213 38. 76

2. 296 3 141 39„20

2.278 3 331,412 39.52

2.249 6 030 40.05

34
Gallium Phosphate Hydrate, GaP04-2H20 (monoclinic) - continued

0 Internal standard Ag, a = 4.08641 A

CuKa 1 X = 1.54056 A; temp. 25 °C

d (A) 7 hkl

2.205 1 232 40.89

2 . 17 5 4 421,332 41.48

2.148 4 240, 042 42 . 03

2. 138 8 411 42 . 23

2.121 1 024,331 42.60

2 . 108 3 422 42.87

2 . 089 4 413 43.28

2.084 5 314 43.3 9 2.050 3 241, 142 44. 13 2.036 1 242 44.46

2.020 1 303 44.82

1 . 996 2 421 45.40

1.990 8 333 45 . 54

1.978 9 313 45.84

1.955 8 423 ,402 46.40

1 . 942 1 431 46.75

1.931 2 341 47.01

1. 927 5 143 47.11

1.918 9 233 , 340 47.35

1.911 9 511,430+ 47 . 53

1 . 901 6 404, Il5 47.81

1 . 887 7 234, 242 48.18

1.881 6 512 48. 34

1.866 4 510 , 243+ 48 . 77

1 . 833 4 341 49 . 71

1. 807 11 521,224 50.45

1 . 787 8 250 51.07

1.784 8 513 , 052+ 51. 16

1^779 7 105 , 315+ 51.31

1 . 769 4 520,424 51. 64

1.7587 3 025, 511 51.95

1 o 7462 3 343 52.35

1.7278 2 251, 152 52.95

1.7140 1 441 53 .41

1 . 6944 10 413 , 325 54. 08

1. 6761 4 521,244 54.72

1 . 6549 D J 3 i 1.6475 7 532,350+ 55. 75 1.6356 4 530,434 56. 19

1.6211 • 6 441,423 56.74

1.6148 4 602,352 56.98

1. 5997 1 611,443 57 . 57

1. 5841 10 600, 160+ 58.19

1. 5633 5 610, 531 59.04

1.5 547 10 522,016 59„40

35
Gold Potassium Cyanide, AuK(CN)2 (hexagonal)

Sample

This compound was obtained from Pfaltz

and Bauer Inc., Flushing, N.Y. The sample was recrystallized from an aqueous

solution

.

Color

Colorless

Optical data

Uniaxial (+) Nq=1.602, Ng=1.695

Structure

Hexagonal, R3 (148) Z=9, structure determined by Rosenzweig and Cromer [1959].

Lattice constants

a(A) c(A)

Staritzky and Ellinger

[1956] 7.28 26.36

NBS, sample at 25 °C 7.3026 26.357

±.0004 ±.002

Density

(calculated) 3.537 g/cm^ at 25° C.

Reference intensity

I/I

corundum = 4.2

Additional patterns

l.PDF card 9-370.

1956]

[Staritzky and Ellinger

Internal standard W, a = 3.16504 A

CuKaj \ = 1.5405 A; temp. 25 'C

d(A) / hkl

8 . 790 100 003 10 , 08

6.146 40 101 14.40

5.705 25 012 15.52

4.565 18 104 19.43

4.390 55 006 20.21

4.053 14 015 21.91

3 . 655 5 110 24.33

3 .373 45 113 26.40

3.236 5 107 27.54

3.141 65 021 28.39

3 . 076 5 5 202 29 . 00

2.928 19 009 30. 50

2 ,920 10 018 30,59

2,850 30 024 31,36

2,710 20 205 33 .03

2 ,43 3 9 1 • 0 • 10 36. 92

2.422 20 027 37.09

2.3 80 5 211 37.77

2.351 5 122 38.25

2.282 30 119, 208 39.45

2 . 248 4 214 40 . 08

2.242 7 0. 1- 11 40.19

2.196 10 0-0-12 41.07

2.177 5 125 41.45

2.050 8 303 44.13

2 . 025 10 0-2-10 44.71

2.018 7 217 44.88

1.934 3 128 46.94

1.910 8 2-0-11 47.57

1.881 2 1-1-12 48.34

1.825 7 220 49.92

1,804 2 0-1-14 50.56

1.788 8 223 51.05

1.771 3 2-1-10 51.57

1.757 3 0-0-15 51.99

1. 750 3 131 52.22

1.738 2 312 52.62

1.711 4 309 53.52

1. 706 4 0-2-13 53 . 68

1.694 3 134 54.09 1

36
Gold Potassium Cyanide, AuK(CN)2 (hexagonal) - continued

Internal standard W, a = 3.16504 A

CuK a J A. — 1.5405 A; temp. 25 °C

o d (A) / hkl 29(°)

1.691 5 1 • 2 • 11 54.18

1.6857 14 226 54.38

1. 6643 2 315 55 . 14

1.6177 7 2 • 0 • 14 56 . 87

1.5903 2 137 57 . 94

1.5786 4 401 58.41

1.5698 3 042 58.77

1. 5495 3 229 59 . 62

1.5375 3 404 50 . 13 1.5143 2 045 61 . 15

1.5059 2 0-1-17 61,53

1.4646 3 0 • 0 • 18 63.46

1.4611 5 0. 2-16,1-3 10 63.63

1.4577 4 407

1.4258 2 048 65.40

1.4160 2 3-1-11 65.91

1.4039 6 2-2-12 66.5 5 1.3798 1 410 67.87

1.3 634 2 413 68.80

1.3553 3 4- 0-10, 1-0 9 69.27

1.3197 2 0-4-11 71.42

References

Rosenzweig, A,, and D.T. Cromer (1959). The

crystal structure of KAu(CN)s, Acta

Cryst. 12, 709-12.

Staritzky, E., and F. H. Ellinger (1956).

Potassium gold dicyanide, KAu (CN) s , Anal.

Chem. (Crystallographic Data) 28, 420-1.
Iron Sulfate Hydrate (melanterite), FeSO,-7H.O (monoclinic)

Sample

The sample was obtained from Fisher Scientific Co., New York, N.Y. The sample

was recrysta llized and maintained in a moist atmosphere.

Color

Pale bluish green

Optical data

Biaxial, N3, = 1.471, Np=1.478, Ny = 1.484

2V is very large.

Structure

Monoclinic, P2^/c (14), Z=4 [Ness, 1940],

structure determined by Baur [1964],

Lattice constants

a(h b(A} c(A)

Leonard

& Ness

[1947]15.33 6.50 20.08 104.26°

Keating

& Berry

[1953] 14.11 6.51 11.02 105°15 ' Baur

[1964] 14.072 6.503 11.041 105°34

NBS , sample

at 25 °C 14.077 6.509 11.054 105°36'

±.002 ±.001 ±.001 ±1 '

*as published

Density

(calculated) 1.893 g/cm^ at 25° C.

Polymorphism

The mineral, tauriscite, has been reported

as an orthorhombic polymorph, but its

composition has been questioned [Palache

et al. 1944].

o Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

li /A 1 / hkl

8

o n n 13 . U3

5.88 <• 2 110 15 . U b 5.56 8 oil 15 . 94

5 .49 11 102 16 .14

-J . ^ j- 3 111 16 .36

7 UU2 16 • oz 4.90 100 111 18 • J-U 1 n 4.87 50 202 18

4 . 56 9 102 19 .44

4.20 <2 112 21 .15

A n o Q 14 oil Z J- J- 22 . 05

3 .776 60 311 23 . 54

3 .732 20 112,202 23 . 82

O O Q O 8 400 26 .24

J • Z -? X 15 402,311 27 .07

T 0 A O . Z D O 5 0u zu90 27

3 .209 11 Il3 27 . 78

3 . 125 7 213 28 . 54

"3 1 1

"7 J . ±X / 6 013 ,021 28 .61

3 121 28 .93

5 jUz 29 . 14

3 .009 6 410 29 . 66

2 .980 <2 121 29 . 96

2.937 4 412, 220 30 .41

o one <2 313 30 .75

2 . 799 9

_122 31 . 95

2.772 7 312 32 . 27

2.757 8 104 32 . 45

2.731 10 502,411 32 .77

2 . 704 <2 222 33 . 10

2 . 655 3 _321, 004 3 3 . 60

2.649 7 122 33 . 81

2.643 9 320 33 . 89

2.625 8 413 ,304 34 .13 2.564 <2 402 34 .97

2. 531 3 322 35 .43 2.527 3 214 35 .50

2.488 4 104 36 07

2.475 3 321 36 26

2.453 2 222 36 60

38
Iron Sulfate Hydrate (melanterite), FeS04-7H20 (monoclinic) - continued

O Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C 1. Keating and Berry [1953]

2, PDF card 1 - 255 [Hanawalt, Rinn, and

d (A) / hkl ^(') Prevel 19381

2

.

434 5 404,314 36. 90

2

.

399 4 023 37. 46

2 . 346 z 38. 33

2 . 336 J ± J 38. 50

2. 314 Z A t D J. -L 38. 89

2 . 277 2 204 39. 54

Z • X ^ u <2 502 41

.

19

2

.

181 D 41. 36

2

.

149 ^ Z J /

Z

42. 00

2

.

117 <2 131 42. 67

2 . 096 <2

-

2 24 43 . 12

2

.

081 7 115 43 . 44

2

.

063 2 413 , 304 43 . 84

2 054 z J iD 44 06

2 023 5 015 44 76

2 014 7 422 44 97

1 999 <2 231, 611 45 33

1 977 < / 124 , 3 23 45 86

References

1 964 Q 331 46 18

1 951 8 424 46 51 Baur, W.H. (1964) . On the crystal chemistry of salt hydrates. III. The determin1 .931 6 115 47 03 ation of the crystal structure of FeS04

.

1 . 913 5 711,712 47 ,50 7HsO (melanterite). Acta Cryst . 17,1167-

1 . 885 ±U 331 48 . 23 1174.

1 . 865 10 224,404 48 .79 Hanawalt, J.D., H.W. Rinn, and L.K. Frevel

1 . 856 8 7 10 , 620 49 .05 (1938) . Chemical analysis by x-ray diffraction, Ind. Eng. Chem., Anal. Ed. 10,

1 . 841 5 206, 513 49 .48 457-512

.

1 .826 2. 306 , 430+ 49 .89 Keating, L.F. and L.G. Berry (1953). Pisa1 .820 <2 l25 50 .08 nite from Flin Flon, Manitoba, Am. Min1 .804 2 333 50 .55 eralogist 38, Nos. 5&6, 501 - 505.

1 . 800 3 133,325 50 .66 Leonard, J. and I. Ness ( 1947 )or( 1950) . Strukturvorschlag fur FeS04-7H20, Fort1 .780 <2 406 51 .28 schr. Mineral. 26, 83 - 85,

1 .775 <2 006 51 .44 Ness, I, (1940) . Zum Gitterbau des mono1 ,758 <2 431,802 51 .96 klinen FeS04'7H30 (Eisenvitriol , Melan1 .753 5 711 52 .12 terit) , Naturwissenscha ften 28, 78.

1 .710 2 506,624 53 .55 Palache,C, ,H, Barman and C, Frondel ( 1944 )

.

Dana's System of Mineralogy (John Wiley

1 .692 3 315 54 . 15 & Sons, New York, 7th Ed.), II, 519.

39
Lanthanum Nitrate Hydrate, La(N03) 3-6H20 (triclinic)

Sample

The sample was obtained from Pfaltz and

0 Internal standard W, a = 3.16516 A

Bauer, Inc. Flushing, N.Y. The material CuK a, A = 1.54056 A; temp. 25 "C was recrystallized from an aqueous solution at room temperature. d (A) / hkl

8.71 25 100 10 . 15

Color 5 o 70 100 liO 13.20

Colorless /- O Q Q D.J ciy 45 001 13 . 85

O Q R 60 Oil 14 . 79

Optical data

C ~J A Hl b . / 4y 40 101 15 . 40

Biaxial (-) No.=1.458, Ng=1.552, Ny = 1.593

2V is small 5 . 443

5.254

40

40

111

020

16.27

16.86

5 .046 40 Oil 17 . 56

Structure 4 . 7 14 95 111, 101 18 . 81

Triclinic, pI (2),Z=2 [Iveronova et al.. 4 . 500 3 5 021 , 120 19.71

1955]

4.362 55 200 20.34

4.035 18 210 22.01

4.006 20 201 22 . 17

3 . 894 14 211 22 o 82

3 . 787 14 121 23 .47

3 . 728 5 021 23.85

3 .591 4 121 24.77

3 .508 4 03 0 25.37

- 3 . 3 83 20 221 26.32

3.355 20 031, 220 26.55

3.256 3 5 112, 130 27.37

3 . 232 25 012 27.58

3.191 10 002 27 .94

3 .062 14 211 29.14

3.021 13 131, 221 29. 54

Density 3 .013 16 122 29.62

(calculated) 2.358 g/cm=' a: 25° C. 2.993 20 022 29.83

2.928 25 112 30.51

Reference intensity 2.906 30 300, 012 30.74

I/I

H = 1.3 corundum 2 ,,872 8 202 31.11

Lattice constants

Iveronova et al. [1955]

NBS, sample at 25 °C

a (A) b(A) c(A) (1

8.914*

8.924

±.001

10. 699*

10.711

±.002

6. 646*

6.650

±.001

78°54'

78°53

±1'

102°6'

102°5

±1'

92°30

92°2'

±1'

* from kX

40
Lanthanum Nitrate Hydrate, La(N03) o-BH.O (triclinic) - continued

0 Internal standard W, a = 3.16516 A

O Internal standard W, a = 3.16516 A

CuKai A = 1,54056 A; temp. 25 °C CuK A 1.54056 A; temp. 25 "C

d (A) / hkl d (A) / kkl 2 (^)

2

.

849 20 031 31.37 2 . 173 9 l32, l03 41 „ 53

2.843 20 112 3 1 . 44 2 . 167 18 141,321,+ 41.65

2.805 13 310, 231. 31.88 / • X J y 14 410 42 . 22

2 .797 8 310 31^97 2.133 20 410 42.33

2 .722 13 311, 222 32.88 2. 129 19 332,003 42.43

9<^ . fi7 o / 7/ Q 1 9 9 9 91 33.45 2.118 17 051,023 42 . 66

2.660 25 212 33 .66 2.105 7 14 2 42 .92

2.626 19 040 34. 12 z . uy ± 14 203,241,+ 43 .24

2.617 25 321 34. 24 2 .078 10 223 43 . 51

2.612 20 112,041 34.30 2.060 7 232 43 .92

14 141 3 5.07 2.043 15 222 44.30

2.539 12 122,320 35.32 2 .011 6 412,420 45 .04

2.533 17 231 3 5.41 9 n n Q A . UUo 9 113 45. 12

2.501 13 231 35.88 2.004 10 402 45.20

2.462 14 301 36.47 1.994 5 033,421 45o46

2.447 11 141,321 36.70 1.982 6 213 45.73

2.431 10 23 2 3 6.94 1.967 4 123 ,312 46. 12

2.411 10 302 37 . 26 1.960 9 233 , 241 46.28

2 . 362 6 222 38.07 1.947 -7

/ A /" ^ n 4d . d2

2 .355 9 311, 202 38. 18 1.933 8 052 46.98

2.323 16 122 , 241 38.73 1.929 5 412 47»07

2.318 20 331,322 38.82 1.915 5 342 47.44

2.299 25 321 39. 16 1. 890 6 250 48.11

2.288 30 231 39.35 1.884 9 312, 123 48. 26

2.274 12 222 3 9.60 1.858 9 133,341,+ 48«71

2.254 20 142, 240 39.96

2.231 7 330,212 40.39 References

2.214 8 113 40.71

2 . 208 11 401 40.83 Iveronova

,

V.I., V.P. Tarosova, Z.K. Zoli2 . 188 11 411 41.22 na, G. V . Markhasin and I. M. Sukhodreva

(1955) . Structures of nitrates of rareearth elements, Zh. Fiz . Khim. 29, 314 - 315 .

41
Lithium Carbonate, 110003 (monoclinic)

Sample

The sample was reagent grade, obtained

from Baker and Adamson, General Chemical

Division, Allied Chemical and Dye Corp.,

New York, N.Y.

Color

Colorless

Optical data

Biaxial {-) Na=lo430, N3 =1 . 567 ,Ny=1. 570,

2V is medium.

Structure

Monoclinic, C2/c (15), Z=4, structure

determined by Zemann [1957],

Lattice constants

a (A) b(A) c(A)

Zemann

[1957] — 8.39 5. 00 6o21 114.5°

NBS,

sample

at 25 °C 8.359 4o9767 6.194 114°43 ' + .001 ±o0004 + .001 ±1'

Density

(calculated) 2.096 g/cm^ at 25° C.

Reference intensity

I/I

'

, = 0.9 corundum

Additional patterns

1, PDF card 9-359, [Zemann, 1957].

References

Zemann, J. (1957). Die Kristallstruktur von

LiCOa , Acta Cryst. 10, 664-666.

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A= 1.54056 A; temp. 25 "C

0 d (A) / nkl 2e(°)

4. 164 85 110 21.32

3.797 19 200 23 .41

3 .029 25 111 29.46

2 . 918 80 202 30 . 61

2. 812 100 002 3 1. 80

2 . 627 30 I12 34.10

2.488 18 020 36.07

2.431 40 311 36.95

2.276 20 021 39.57

2 .256 12 310 39.92

2 . 116 4 112,221 42.69

2.081 7 220 43 .44

2.012 2 402 45.02

1. 910 2 202 47 . 56

1. 893 2 222 48. 02

1 . 867 17 311 48.74

1.8205 1 221 50.06

1.8121 4 313 50.31

1 . 6208 4 130 56.75

1 . 5959 7 421, 131 57.72

1 . 5858 2 223 58.12

1.5804 4 113 58.34

1.5723 4 512 58.67

1.5652 8 511 , 422 58.96

1 . 5469 10 204 59.73

1 .5154 6 222 61.10

1.5092 420 61.38

1.4980 1 023 61.89

1 .4669 4 513 63 .35

1 .4622 3 13 2 63 . 58

1.4359 1 114 64.88

1.4250 5 331 65 .44

1.4066 < 1 004 66.41

1. 3923 2 502 67 . 18

1.3 879 i J J w 67 . 42

1.3754 1

"3 "3 0 6 J A 0 0 . X z 1.3529 1 132 69.41

1.3497 <1 421 69.60

1.3361 1 402 70.41

1.313 2 1 224 71.83

1.3 042 <1 514 72.40

1.2872 1 511 73 .51

1.2842 3 133 73 .71

1.2807 3 331 73 .95

1.2655 3 600 74.99
Manganese Chloride (scacchite), IVInCl2 (hexagonal)

Sample

The sample was prepared by dehydrating

MnCls '4H2O in vacuum above 650 °C.

Color

Unground: deep pink

Ground: light pink

Optical data

Uniaxial(-) Nq=1.708, Ng=1.622

Structure

Hexagonal, R3m (156), Z=3, isostructura

1

with CdCls and NiCls [Ferrari et al.,

1963] . The structure of CdCla was determined by Pauling and Hoard [193 0]

,

Lattice constants

a (A) c(A)

Ferrari et al. [1963] 3 ,711 17 . 59

NBS, sample at 25 °C 3 .7061 17 .569

±.0004 ±.001

Density

(calculated) 3.000 g/cm^ at 25° C.

Additional patterns

1. Ferrari et al. [1929]

2. PDF card 1-0172 [Hanawalt et al.,1938]

0 Internal standard W, a = 3.16516 A

CuKaj A = 1.54056 A; temp. 25 °C

d (A) / hkl 2 (')

5 85 100 00 3 14

3 161 25 101 28 . 2

1

3 013 4 012 29 . 62

2 929 6 006 30 .49

2 592 80 104 34 .58

2 371 8 (Jib 3 7 . 91

1 977 11 107 45 . 85

1 9521 2 009 46 . 48

1 8529 25 110 49 . 13

1 8118 25 018 50 .32

1 7663 13 113 5

1

. 7

1

1 5074 10 024 61 . 46

1 4638 10 0-0-12 63 .50

1 4299 5 0-1-11 65 . 19

1 2959 6 208 72 .94

1 1713 6 0-0-15 82 .24

1 1488 8 1-1-12 84 .21

1 0617 3 128 93 .02

1 0390 3 1-0-16 95 .70

References

Ferrari,A. ,A . Celeri and F. Giorgi (1929).

Sulla importanza della forma cristallina

nella formazione di soluzioni solide. V. Analisi termica e rontgenogra fica dei

sistemi CoCls-FeClg e MnClg-FeCls anidrL

Atti reale accad. naz. Lincei [6] 9,

782 - 789.

Ferrari, A., A. Braibanti and G. Bigliardi

(1963). Refinement of the crystal structure of Niels and of unit-cell parameters of some anhydrous chlorides of divalent metals. Acta Cryst. 16, 846 -847.

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

(1938). Chemical analysis by x-ray diffraction, Ind. Eng. Chem. Anal. Ed. 10,

457 - 513.

Pauling, L. , and J. L. Hoard (1930). The

crystal structure of cadmium chloride,

Z. Krist 74, 546 - 551.

43
Nickel Pyrazole Chloride, Ni(C3H4N2)4Cl2 (monoclinic)

Sample

The sample was prepared by C. W. Reimann

at NBS by evaporating an aqueous solution of Niels and pyrazole at room temperature.

Color

Unground: deep blue

Ground: light greenish blue

Optical data

Biaxial,Na=1.636, Ng=1.654, Ny=1.670

2V is large.

Structure

Monoclinic, C2/c (15), Z=4, structure determined by Reimann et al.[1967].

Lattice constants

a (A) b(A) c(A) fi(°)

Reimann

et al.

[1967] 13 .876 9.263 14.451 116°50 ' NBS,

sample

at 25°C 13 .878 9. 261 14.43 5 116°52 ' ±.002 ±.002 ±.003 ±1'

Density

(calculated) 1.613 g/cm^ at 25° C.

Reference intensity

^ corundum ~ 1.9

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

o d (A) / hkl 20(^)

1 .AO 100 110 11,95

6.43 16 002 13 .75

6.18 14 200 14,31

6.02 18 202 14.70

5.78 8 111 15.33

5 . 679 30 112 15.59

4.624 8 020 19.18

4.362 5 021 20.34

4.320 8 112 20. 54

4.249 5 113 20.89

4. 103 3 311 21.64

4.066 7 312 21,84

3 .849 18 221 23 ,09

3 .762 10 022 23 ,63

3 .703 70 220, 202 24,01

3 . 670 45 222 24,23

3 .597 10 204 24,73

3 .466 9 402 25,68

3 .346 4 113 26, 62

3 .270 5 311 27 , 25

3 . 181 3 314 28, 03

3 . 149 5 023 28.32

3 .010 4 404 29,65

2.992 3 130, 131 29.84

2.891 2 222 3 0.90

2 . 83 9 4

_ _ 224 , 13 2 J 1 . 49

2.788 5 312 32.08

2 .708 5 315 33 .05

2.63 7 6 513 33 .97

2.593 4 133 34.56

2.572 7 420 34.85

2.550 16 332 35.17

2.524 7 424 35.54

2.491 3 223 36.02

2 ,448 6 225,333 36.68

44
Nickel Pyrazole Chloride, NiCCjHjNojjCli (monoclinic) - continued

Internal standard W, a = 3.16516 A

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

o a (A)

T/ nkl 2B(°)

2.440 6 204 35.81

2.398 8 402 37.48

z . J 3 y 1 n 4Z

1

"5 Q IT J O . J-1 o ±j4, J ±b,

+

3 8.72

Z . ZoX /rD j j4 , U41 3 9.48

2.261 3 604 3 9.83

2.161 5 242 41.75

Z . X Z'i- A

Hr 4Z . 3

Z

O n "7 "7 z . u / / D/ o /IT R yl 4J . 34

Z . UO'i- D

/inn bUU 1 /i , J 14 4J . oZ

2 .034 7 624 44. 51

1.996 4 534 45.40

4

CIO b ±z yl c on 45 . ol

1 . y4o 4 UZ D , Z44 46 . 5 8

1 Q O Q -L . yzcs

r:D"3 T "7 1/1 _1_ J J J , / 14 , +

y1 "7 HQ 4 / . uy

1.886 3 620 48.22

1.880 2 044 48.37

1 Q "7 -L . cSD /

/I

<4- 1 J D 4y . Ul

1 Q ET o A A r\ AC\A 4y . X J i . O J J

/I /XX/ XZ)U 4yAO, "7 n . / u

1 . 795 J v_/ , oW 1.763 4 208, 621 51.80

1.736 3 710 52.67

1.732 2 152 52.82

1.714 2 337,352 53 .42

1. 689 3 802 54. 28

1.677 3 428 54.69

1.672 4 226 54. 87

1.662 4 246 55.21

References

Reimann, C.W., A.D. Mighell, and F.A.Mauer

(1967). The crystal and molecular structure of tetrakispyrazole-nickel chloride

Ni(C3H4N2 )4Cl2 , Acta Cryst. 23, 135-141.

45
Potassium Bromide Chloride, KBrg ^CIg

s (cubic)

Sample

The sample was prepared from a 1:1 molar

mixture of KBr and KCl by melting,

quenching, and annealing at 600 °C for 3 days

.

Color

Colorless

Optical data

Isotropic, N=l,528

Structure

Cubic, Fm3m (225), NaCl type, Z=4. This

1:1 composition is the midpoint in the

complete solid solution series between

KBr and KCl.

Lattice constants

NBS, sample at 25 °C

a(A)

6.4484

±.0002

o Internal standard W, a = 3.16504 A

CuKo i \ = 1.5405 A; temp. 25 °C

d (A) 7 hkl

3.723 7 111 23 . oo

3 .226 100 200 O "7 (CO 2 . 281 55 220 39.47

1 . 945 2 311 46.67

1. 861 16 222 yi Q Qn

1.612 7 400 C7 in

1.480 1 331 o "7 "a oZ ,16

1.4417 14 420 64.59

1.3160 8 422 71. 65

1.2412 1 511 76.72

1.1402 2 440 85.00

1.0748 4 600 91.56

1.0198 2 620 98.10

0.9722 1 622 104.81

.8942 1 640 118.96

.8617 3 642 126.74

Density

(calculated) 2.397 g/cm^ at 25° C.

Reference intensity

I/I 5,9

46
Potassium Cadmium Fluoride, KCdFo (orthorhombic)

Sample

The sample was prepared by the reaction

of a 1:2 molar mixture of KsCOs and

CdCOa with HF . This product was dried

and heated at 700 °C in an atmosphere of

nitrogen for 5 hours.

Color

Colorless

Optical data

Almost isotropic, N = 1.464

Structure

Orthorhombic, Pnma (62) Z=4, distorted

perovskite, by analogy with RbCaCla and

other ABXs compounds. KCdFa has been re- ported as cubic by Brisi [1952], and as pseudocubic by Klasens et al.[1952] and

by Martin et al. [1956].

Lattice constants

a(A) b(A) c(A)

Brisi [1952] 4. 293*

Klasens et al.

[1953] 4.33**

Martin et al.

[1956] 4.33**

NBS, sample at

25 °C 6.124 8. 665 6.104

±.001 ±.001 ±.001

* as published, reported as cubic

**reported as pseudocubic

Density

(calculated) 4.275 g/cnr^ at 25° C.

Reference intensity

References

Brisi, C (1952) . Sulla struttura cristallina dei composti KCdFa e KCaFa , Ann.

Chim. Rome 42, 356-60.

Klasens, H. A., P. Zalm, and F. O. Huysman

(1953). The manganese emission in ABF3

compounds. Philips Res. Rept . 8, 441-31.

Martin, R.L., R.S. Nyholm, and N.C. Stephenson (1956). Anti f erromagnetism in complex fluorides with perovskite structure,

Chem. Ind. (London) 1956, 83-85.

Internal standard W, a = 3.16504 A

CuKai K = 1.5405 A; temp. 25 °C

d (A) 7 hkl 28(°)

4.331 65 020, 101 20

.

49

3 .062 100 200, 121 29 • 14

9 7 ? ? X 102 32 .74

Z9 . ftDQ OVJ

9z 03 1 211 34.34

z9 220 3 5.90

2.403 2 131 37,39

2.314 1 221 3 8.89

9 1 «i z9 ^R 040 41.64

z9 . -L1 (^7 0 z 202 41.75

9Z . J-1 nnw \ 230 43.03

1.986 1 231, 132 45.55

1.93 6 141,301 46 . 90

X . 0 J 1 20

222 46.96

1 . 7 669 30 321 042 51. 69

J- . / u J 0 30 123 51.79

1. 5299 12 400, 242 50.46

1.4634 1 411, 152,+ 63 . 52

J- . J

a. A9n "^Al 64.50

1 . 4407 7 143 303 64.54

1 . 3 702 7 161 58.41

1.3 674 8 323 68 . 57

1.3056 2 062,422 72.31

1.3 027 2 224 72.50

1 . 2503 2 440 76.06

1 9A7A 0 044 76.27

1. 2002 3 343 79.85

1. 1975 2 105 80 . 07

J- • J_ _) 0 / 7 AA9 1 ft? 83.51

1 1 RAO D X1 Z9 RJ 83 .73

z u 0 u 90 . 67

1.0808 2 404 90 . 91

1.0508 3 181,460,+ 94 . 28

-L . 0 J DfiA A9A 94.5 5 1.0209 4 082, 600 97 . 97

X • U X CSZ D

^ 9 ^ J Z D 98. 3 1

.9932 1 462 101.71

.9685 2 282 105 .38

.9673 2 444 105.56

.9449 3 622, 183 109.22

.9431 3 345 109. 52

. 9229 2 561, 640 113.16

.9216 2 165 113 .40

Additional patterns

1. Brisi [19521

I/I
Potassium Calcium Carbonate (fairchildite), K2Ca(C03)2 (liexagonal)

Sample

The sample was prepared by melting an equimolar mixture of KsCOg and CaCOg at

about 900 °C. The sample was slightly

unstable

.

Color

Colorless

Optical data

Uniaxial (-) ,478

Structure

Hexagonal, PGa/mmc (194), PGamc (186) or P62c (190), Z=2, [Mrose et al., 1967]

Lattice constants

a(A) c(A)

Baptista and Baptista

[1962] 5.280 13 . 276

Mrose et al. [ 1967] 5 . 29 13 .32

NBS, sample at 25°C 5 . 294 13 .355

±.001 ±.002

Density

(calculated) 2.441 g/cm^ at 25° C.

Reference intensity

I/I 1.5

Internal standard Ag, a = 4.08641 A

CuKo 1 A = 1.54056 A; temp. 25 °C

d (A) / hkl ( /

6 . 67 14 002 13 .26

4. 586 12 100 19.34

4.33 9 10 101 20.45

3.338 7 004 2 6.68

3 . 192 100 103 27.93

2 . 699 30 104 33 .17

2 . 646 70 110 33 .85

2 .309 2 105 3 8.97

2.292 5 200 3 9.27

2 . 259 5 201 3 9.88

2 . 225 15 006 40.51

2 . 168 20 202 41.63

2.073 1 114 43.63

2.039 14 203 44 . 3 9 1.891 13 204 4 8.08

1.762 2 107 51.85

1.719 4 211 53 .26

1,703 9 116 53.77

1.677 2 212 54 . 67

1. 669 1 008 54 . 96

1.615 2 213 55.96

1. 5966 <1 206 57.69

1. 5375 2 214 60. 13

1. 5279 2 300 60.55

1.4667 1 207 63 .36

1.4120 2 118, 109 66.12

1.3234 2 220 71 . 19

1.2826 2 217,1»0.10 73 .82

1.2597 1 306 75.39

Polymorphism

At room temperature, in the presence of

moisture, fairchildite converts to buetschliite,K2Ca (CO3 ) t [Mrose, 1969]

.

Additional patterns

1. PDF card 3-0504 [Dow Chemical COo]

2. PDF card 6-0321 [Milton & Axelrod , 1947]

3. Baptista and Baptista [1962].

References

Baptista, A. and N.R. Baptista (1962). The

determination of Braggfe angle from x-ray

precession photographs and the applications of the expressions derived, Anais

Acad. Brasil. Cienc. 34, 181-199.

Milton, C. and J. Axelrod (1947). Fused

wood-ash stones: fairchildite (n. sp.

)

KsCOg -CaCOa , buetschliite (n . sp. ) SKsCOg.

2CaC03.6H20 and calcite, CaCO^ their

essential components, Am. Mineralogist,

32, 607-624.

Mrose, M.E., H.J. Rose, Jr., and J.W. Marinkenko, (1967) . Fairchildite and buetschliite. Am. Mineralogist 52, 929.

Mrose, M.E. (1969). Private communication.

48
Potassium Calcium Fluoride, KCaF^ (orthorhombic)

Sample

The material was prepared by heating KF

and CaFa for several hours at 900 °C,

followed by grinding, and reheating at

900 °C overnight.

Color

Colorless

Optical data

Almost isotropic, Nsl.sgo

Structure

Orthorhombic, distorted perovskite, Pnma

(62), Z=4, by analogy with NaMnFg and

CaZrOa . KCaFs has been reported as cubic

[Brisi, 1952] , as pseudocubic [Klasens

et al., 1953] and as monoclinic [Ludekens and Welch, 1952] .

Lattice constants

a(A) b(A) C(A)

Brisi [1952] 8.742*

Ludekens and

Welch [1952] 8.82** 8.82 8.82**

Klasens et al.

[1953] 4.37

NBS, sample at

25 °C 6.209 8.757 6.164

±.001 + .001 + .001

* as published

** from kX and with 3=92°36'

Density

(calculated) 2.699 g/cm^ at 25° C.

Reference intensity

Additional patterns

1. Brisi [1952]

2. PDF card 3-0567 [Dow Chemical Co.]

References

Brisi, C. (1952). Sulla struttura cristallina dei composti KCdFa e KCaFa , Ann.

Chim. Rome 42, 356-360.

Ludekens, W.L.W. and A.J.E. Welch (1952).

Reactions between metal oxides and fluorides: some new double - fluoride structures of type ABF3 , Acta Cryst . 5, 841.

Klasens, H. A., P. Zalm, and P. 0. Huysman

(1953). The manganese emission in ABr_

compounds. Philips Res. Rept . 8,441-451.

Internal standard W, a = 3.16516 A

CuKa, X = 1.54056 A; temp. 25 °C

J lire hhlI

4.38 16 020, 101 20.28

3 .914 3 111, 200 22 .70

3 . 095 100 121 28 . 82

2.772 4 201 3 2.28

2 . 758 5 102 3 2 . 43

2 .637 12 031 33 .97

2.531 12 220 35.43

2.520 1 022 3 5 . 60

2.428 5 13

1

3 5 . 99

2.342 5 221 3 8 .41

2.335 5 122 38.53

2.183 75 040, 202 41. 22

2.127 2 23 0 4 2 . 46

2.122 3 212 42 . 56

2.010 1 93 1 45 .05

2.005 2 132 45.18

1.963 4 301 46.21

1.958 5 141 22 2 46 . 34

1.916 4 311 47.42

1.791 321 240 50 . 95

1.782 30 123 51. 23 1.719 1 241, 302 53 .23

1.712 2 203 53.47

1 . 683 2 213 54.48

1 . 628 1 331 56.46

1.552 8 400 59.52

1.548 18 24 2 59o 69

1 . 541 5 004 59.96

1.506 1 401 61.51

1 . 495 . 1 104 62.02

1.4810 2 251,332 62.68

1.4778 3 233 62.83

1.4615 1 341 63.61

1 . 43 84 1 3 13 64 . 75

1.4152 X 65 . 95

1.3866 4 402 67 .49

1.3 847 8 161 67 . 60

1.3315 1 134 70.69

1.3061 2 351 72.28

1.3036 2 153 72 .44

1. 2269 3 440 74 , 88

1.260 2 044 75.35

1.1715 5 442, 361 82 . 22

1. 1685 6 163 82.4 8

1. 1656 5 125 82 .73

I/I
Potassium Magnesium Chloride Hydrate (carnallite), KMgClo-GH.O (orthorliombic)

Sample

The sample was obtained by using the

first crystals formed by evaporation of

a water solution of KCl and an excess of

MgCls .

Color

Colorless

Optical data

Biaxial(+) %=1.468, Ng=1.47, Ny=1.495,

2V is large.

Structure

Orthorhombic, Pnna (52), Z=12, structure

determined by Fischer [1965].

Lattice constants

Leonhardt [1928]-

Andress and Saffe

[1939]

Fischer [1965]

NBS , sample at

25 °C

a(A) b(A) c(A)

16.08 22. IS 9. 53

16.02 22.52 9.54

16. 141 22.519 9.598

16. 154 22 . 508 9.575

±.003 ±.005 + .002

Density

(calculated) 1.590 g/cm^ at 25° C.

Reference intensity

^ corundum — 0 • 6

Additional patterns

1. PDF card 8-75 , [Armstrong et al., 1951]

Internal standard W, a = 3.16516 A

CuK aj A = 1.54056 A; temp. 25 °C

/ hkl

7.75 7 111 11.40

5.56 5 13

1

15 . 93

5.49 4 230 16.12

4.79 17 002 18.49

4.691 30 301 18.90

4 „ 650 20 141 19.07

4 . 615 14 240 19 „ 21

4.057 8 212 21.89

3 .980 8 331,410 22.32

3 . 954 8 151 22.47

3 . 865 40 222 22o99

3 . 800 35 420 23 . 39

3.751 70 060 23 .70

3 .614 232 24.61

3 , 603 1 i 341 24.69

O . -J v-) ^ 1 70

1 142 24.98

3.553 430 25 o 04

3.324 100 242 26. 80

3 .281 70 440 27.16

3.229 3 332 27.60

3 . 103 3 441,113 28.75

3.061 8 501,412 29. 15

3 .049 12 071 29. 27

3 .038 65 252 29.38

25 123 29. 62

O . w U ^ 30 450 29.72

9 Q77 25 422 29. 99

2.93 5 033 30.43

2.929 \ 80

1

361 30.49

iC. 9 . OR7 OO / 8 133 30.95

Z9 . o3 D 30 432, 271 31.30

9 m 7 8 531 31.51

2 o 747 12 460,303 32.57

2.736 12 143 32.70

2.728 10 313 32o80

2.694 35 600 33 .23

2.663 11 181 33.63

2.643 6 461 33 .89

2.633 8 172 34.02

2.578 3 333 34.77

50
Potassium Magnesium Chloride Hydrate (carnallite), KMgCl3-6H20 (ortliorhombic) - continued

o Internal standard W, a = 3.16516 A

CuKoi k= 1.54056 A; temp. 25 °C

o d (A) I hkl 26(°)

2 .570 5 153 34.88

2o547 5 452 35,20

2 o 534 14 272 , 630 35,39

2.518 2 470 3 5,62

2 .477 4 253 36.23

2.426 8 082 37.03

2.399 8 182 37,45

2 o 393 25 191,372 ,

+

37,56

2.346 3 5 602 , 3 53 3 8,34

2 „ 3 24 20 282 3 8.72

2.308 10 650,480 38.99

2.259 8 513,134 3 9,87

2 . 242 9 701, 173 ,+ 40 . 19

2 .225 9 472 , 523 40 . 50

2 . 215 7 363 40 , 70

2.188 11 453 , 660 41. 23 2.173 6 533 ,l'10''l 41,53

2 o 149 5 731,324 42 , 01

2 . 13 8 25 292 42 . 23

^ o -i- ^ ~J 4 2 . 50

2.099 6 334 43 ,06

2.084 9 741,463 43 ,38

2 . 064 4 670 43 . 83

2.058 3 404, 572 43 .95

2.024 5 424, 623 44.74

2.018 18 671,064 44, 89

2.011 18 810 45,04

1. 990

1 40 i 662 45 . 55

1.985 434, 633 ,+ 45 . 67

1.974 13 473,2°10''2 45.94

1,964 2 383 46. 19

1,954 1 193 46,43

1,950 9 742,830 46,53

1,933 11 444,643 46,98

1.906 4 681,3«10.2,+ 47.68

1.900 10 105, 840 4 7.84

1.887 4 752 48, 19

1,875 20 3'11'1, 0-12-0 48.50

References

Andress, K. R. , and O. Saffe (1939). Rontgenographische Untersuchung der Mischkristallreihe Karnallit - Bromkarnallit

,

Z. Krist.lOl, 451-469.

Armstrong, G., K. C. Dunham, C. O. Harvey,

P. A. Sabine, andW.F. Waters (1951), The

paragenesis of sylvine, carnallite, polyhalite, and kieserite in Eskdale borings nos . 3, 4, and 6, north-east Yorkshire, Min. Mag. 29, 667-689.

Fischer, W. (1965) . Struktur des Carnallit

KCl-MgCls • 6H20, Deut . Mineral. Ges . Sektion fur Kristallk., Marburg Program,

October 1965.

Leonhardt, J. (1928). Das Raumgitter des

Carnallits, Z. Krist. 66, 506-507.
Potassium Magnesium Chromium Oxide, K2Mg2(Cr04)3 (cubic)

Sample

The sample was made by heating a mixture

of K2Cr04 and MgCr04 at 510 °C for one half hour in nitrogen.

Color

vivid yellow

Optical data

Isotropic, 1S1 = 1.864

Structure

Cubic, P2i 3 (198), Z=4, langbeinite type

by analogy with langbeinite, KeMgs (SO^ )3

,

and similar sulfates. The structure of

langbeinite was determined by Zemann and

Zemann [ 1957]

.

'

'

Lattice constants

a(A)

NBS, sample at 25 °C 10.3 684

±.0002

Density

(calculated) 2.829 g/cm^ at 25° C.

Reference intensity

References

Zemann, A. and J„ Zemann (1957). Die Kristallstruktur vom Langbeinit , Kg Mgj (804)3,

Acta Cryst. 10, 409-413.

0 Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 °C

d (A) / hkl

5 . 99 9 111 14. 78

4.64 3 210 19.12

4.23 35 211 20.96

3 .66 7 220 24.24

3 .46 9 221 25.73

3.279 100 310 27 . 17

3 .127 20 311 28.52

2.992 9 222 29.84

2.876 25 320 31.07

2.771 40 321 32.27

2 . 592 5 400 34. 57

2.515 11 410 3 5.67

2.444 2 411 3 6.74

2.379 5 331 37 .79

2.319 5 420 3 8.80

2 . 252 5 421 39. 81

2o211 6 332 40.78

2.117 8 422 42.68

2.075 2 430 43 .60

2 .034 9 510 44.51

1 . 996 5 511 45 .40

1.926 5 420 47.15

1.893 3 521 48.03

1.8051 11 522 50.52

1.7778 3 530 51.35

1 . 7524 5 531 52.15

lo7278 6 600 52.95

1.7046 6 610 53 .73

1.6820 16 611 54.51

1.63 94 4 620 56.05

1.6193 6 621 56.81

1.5999 6 541 57.56

1.5631 2 622 59.05

1.5455 9 630 59.79

1.5290 5 631 60.50

1.4967 3 444 61.95

1.4812 4 63 2 62.67

1.4665 3 710 63.37

1.4376 3 640 64.79

1.4239 3 720 65.50

I/I

52
Potassium Magnesium Cliromium Oxide, K2lVlg2(Cr04)3 (cubic) - continued

o Internal standard W, a = 3.16516 A

CuKa, A zz 1.54056 A; temp. 25

d (A) / hkl 2 (^)

1.4111 5 721 66. 17

1.3856 3 642 67.55

1 « 373 6 3 722 68.22

1.3510 4 731 69.58

1.3276 4 650 70.92

1.3168 4 732 71.60

1.2862 4 810 73 .58

1.2751 3 811 74.26

1.2665 3 733 74.92

1.2574 3 820 75.55

1.2482 4 821 76.21

1.2391 3 653 76.87

1 . 2219 3 822 78.16

1. 2053 3 831 79.45

1.1972 4 751 80.09

1 . 1815 2 83 2 81.38

1. 1740 3 752 82.10

1.1521 2 841 83 .92

1.1381 4 911 85.19

1.1311 3 842 85.84

1.0990 4 922 89.00

1.0928 4 930 89.64

53
Potassium Magnesium Sulfate Hydrate (picromerite), K2lVlg(S04)2-6H20 (monoclinic)

Sample

The material was prepared by slow evaporation at room temperature of a 1:3 a- queous solution of K2SO4 and MgS04 . The

first crystals formed were used. The ma- terial also has the mineral name schoenite.

Color

Colorless

Optical data

Biaxial ( + ) Na=1.460, N[3=1.462, Ny = 1.472

2V is medium

Structure

Monoclinic, P2j /a (14) ,Z=2, structure determined by Kannan and Viswamitra [ 1965]

,

isostructural with other "Tutton salts",

[Tutton, 1893].

Lattice constants

a (A) b(A) C(A)

Hofmann

[1931] — 9.04 * 12.24* 6.095* 104°48'

Kannan

and

Viswamitra

[ 1965]

9.072 12.212 6. 113 104°50

NBS

,

sample

at 25 °C 9.096 12.254 6. 128 104°47 ' ±.001 ±.002 ±.001 ±1'

* as published

Density

(calculated) 2.025 g/cm^ at 25° C.

Reference intensity

^ rri ni n Hum

Internal standard Ag, a = 4.08641 A

CuKoi ^= 1.54056 A; temp. 25 °C

d (A) / 7.14 25 110 12.39

6.13 1 020 14.43

X 0 miU X X J-D • D y

c: n 0 D e U z 0 0 X z u X / , DJ

A tl Q"7 zuu onn onzU 1 Q • Xo

4.261 11 021 20.83

4.156 85 111 21.36

4 . Ub4 Q c: zux on 1 on Q c; z X . oo

~i Q Q Q / Z X X 0 "a n "3 z J . U J

J . /uo XUU 1 "3 n X J u

00 OQ zj . yy

3 .583 9 121 24.83

3 .383 5 221 26.32

J.J bz Iz U J X zo • J 0 J u / XJ X 0 Q/1 z 0 • y^t- J • ±o'y- AD zux 0 m ZOP0 • -LO IP

3 .063 70 211,040 29.13

2.995 20 230 29.81

(^n ou T 1 0 on 9 5 n T 7 J U . X 0

z • oyD /

1 AO J7 nu fifi . 00

Z • OOZ ±u1 n Z J / U J> Z

T 1 nn

2.863 30 311 31.22

2.853 11 310 31.33

A . oXj An 0 0 1 0 n 0 Z z X / Z U Z J X • / 0

Z . / 4U z Xz TO R 2 . / J 3 iz Xzlooz

"3 0 7/1 J Z • /'rl'

2.690 9 I41 33 o28

2.668 4 022 33 .56

2 . 654 y

0 0 1 J Z X 00 7 c: J J • / o 2.555 2 Zzz , XXz 0 c no J D • uy

2.515 00

1/11 0 yi n X4-X , z4U J o • 00

Z0^1J -1- J J 0 J 2.446 12 241,13 2 36.71

2.398 10 03 2 37,47

2.388 45 331 37.64

2.265 8 051 39.77

2.248 6 151,322 40.07

2.220 5 411 40.61

2.199 25 132,400 41.00

2.175 5 212 41.49

2.165 4 410,142 41.68

I 54
Potassium Magnesium Sulfate Hydrate (picromerite), K2Mg(S04)2-6H20 (monoclinic) - continued

0 Internal standard Ag, a = 4.08641 A

CuK(2i A= 1.54056 A; temp. 25 "C

d (A) / hkl 2 (^)

2.129 12 042 42.42 Additional patterns

2.122 11 341 42.56 1 PDF r-aTrJ 90—819 fnatural minpral) Df=r>t 2.118 11 421,340 42 .66 of Geology 3nd Mineiralogy / Univeirsity of

2.098 5 251 43 .07 W J_ ^Xi u f

J_J J-d 1 iV.A • 2.070 19 242,420 43 .69

2.015 2 113 44.96 References

2.004 3 412,203 45.22 Hofmann, W. (1931). Die Struktur der Tut1.987 3 142 45.62 tonschen Salze, Z. Krist. 78, 279 - 333.

1.975 11 431, 003 45.90 Kannan, K. K. and M. A. Viswamitra (1965).

1«936 8 123,430 46.89 Crystal structure of magnesium potassium

sulfate hexahydrate MgKs (SO^ )g •6H3O, Z. 1.912 2 152 47 . 52 Krist. 122, 161-174.

1.896 4 342 47.95 Tutton, A. E. (1893). Connection between the

X1

• RPP ooo 9 052,341 48.17 atomic weight of contained metals and

1.883 9 351 48.30 the magnitude of the angles of crystals

1.879 7 .350,023 48.41 of isomorphous series. A study of the

potassium, rubidium and cesium salts of

1.854 9 161,313 49.09 the monoclinic series of double sullo824 10 261 49.95 phates R2M(S04 )2 'eHsO, J. Chem. Soc.,63,

1.799 9 233,511 50.70 337-423

.

1.786 9 440 51.09

1.753 3 123 52.13

1.741 8 510 52.53

1.729 2 431 52.91

1.717 3 170,261 53 .32

55
Potassium Vanadium Oxide, KVoOo (monoclinic)

Sample

The sample was prepared by H.T. Evans of

U.S. Geological Survey by acidification

of the metavanadate solution at temperatures of about 60-80 °C as described by

Kelmers [1961]

.

Color

Deep orange

Optical data

Biaxial (-) 1.77, 2.27, Ny= 2.34

2V= 26° [Evans and Block, 1966]

Structure

Monoclinic, P2i /m (11), Z = 2, structure

determined by Evans and Block [1966]

.

Lattice constants

Evans & Block

NBS

a (A) b(A) C(A)

7 .640

7 . 644

±.001

8.3 80

8. 395

±.002

4.979

4.980

±.001

96°57

96°59'

±1 '

Density

(calculated) 3.349 g/cm^ at 25° C.

Additional patterns

1. PDF card 14-333 , [Kelmers, 1961]

References

Evans, H. T. Jr., and S. Block (1966). The

crystal structures of potassium and ce- sium trivanadates , Inorg. Chem. 5, 1808-

1814.

Kelmers, A.D. (1961). Ammonium, potassium,

rubidium and cesium hexavanadates , J. Inorg. Nucl. Chem. 21, 45 - 48.

o Internal standard W, a = 3.16516 A

CuK a, A = 1.54056 A; temp. 25 "C

d (A) I hkl

7 . 58 45 100 11.67

5.64 30 110 15. 70

3 .795 8 200 23 .42

3.556 10 111 25.02

3 .458 30 210 25.74

3 . 200 100 201, 021 27.86

2.993 14 211 29. 83

Internal standard W, a = 3.16516 A

CuKaj A ^ 1.54056 A; temp. 25 °C

U f/ij T

1 rLKl ) 2.868 20 121 31.16

2.850 25 201 31.36

2 . 815 20 220 31.76

2 . 696 4 211 33 . 20

2 . 626 9 130 34. 12

2.547 2 221 35.20

2.529 5 3 00 35.46

2 .471 14 002 36.33

2 .43 5 12 031 3 6.88

2 .422 8 310 37 . 09

2.371 7 301,012 37.91

2.356 9 221 38.16

2.281 5 311, 131 39.47

2.251 4 230 40.03

2 . 197 17 202 41.05

2.166 5 320 41.67

2 . 149 5 301 42.01

2 . 124 7 212 42 . 53

2 . 064 7 3 21 43 . 83

1 . 996 20 122,231 45 .41

1.946 7 222 46.64

1.913 4 212,321 47.50

1 . 897 4 400 47 . 91

1 . 886 5 302 48. 22

1 . 848 7 401 49 . 27

1.804 6 411 50.54

1.778 7 222 51.33

1.728 4 420, 232 52 . 95

1 . 704 4 331,401 53 . 76

1 „ 690 7 241 54. 24

1.669 4 302,411 54.97

1.637 5 312 56. 13

1 S7

1

g 103 430 58. 74

1 . 551 7 322 59 . 54

1 5^41 9 023 60 . 28

1.5175 3 500, 242 61.01

1. 5028 5 501 61 . 67

1.4934 5 510 62.10

1.4797 5 511 62.74

1.4270 7 213,520 65.34

1.4037 7 501,412 66.56

1.3870 8 441 67.47

1.3706 5 351, 133 68.39

1.3476 4 422 69.72

1.3310 5 521 70.72

56
Rubidium Calcium Fluoride, RbCaF3 (cubic)

Sample

The sample was made from a mixture of

RbsCOs and CaCOa that was reacted with

an excess of hydrofluoric acid, dried,

and heated to 750 °C overnight.

Color

Colorless

Optical data

Isotropic, N=l,420

Structure

Cubic, perovskite type, Pm3m (221), Z=l

[Ludekens and Welch, 1952].

Lattice constants

Ludekens and Welch [1952]

Klasens el al. [1953]

NBS, sample at 25 °C

a(A)

4.452*

4.46

4.4560

±.0001

* from kX

Density

(calculated) 3.426 g/cm^ at 25 C.

Reference intensity

^ corundum — ^ • ^

O Internal standard Ag, a = 4.08641 A

CuKa 1 A ^ 1.54056 A; temp. 25 "C

d (A) I hkl

5 100 19 . y 2 3.154 100 110 28.27

2.572 30 111 34.85

2.229 55 200 40.43

1 . 993 2 210 45.48

1.819 35 211 50 . 10

1.576 20 220 58,51

1.485 2 300 62.50

1 . 4094 11 310 66.26

1 . 3434 4 311 69.97

1 . 2865 6 222 73.56

1. 2357 3 320 77 . 12

1. 1907 10 321 80.62

1 . 1139 2 400 87 . 50

1,0502 5 411 94.3 5

1.0222 <1 331 97 . 80

0,9964 5 420 101,26

,9501 3 332 108,33

.9095 4 422 115,75

.8739 6 510 123 ,64

.8576 1 511 127 , 85

.8136 4 521 142,45

References

Ludekens, W.L.W., and A.J.Eo Welch (1952).

Reactions between metal oxides and fluorides: Some new doublefluoride structures of type ABFa , Acta Cryst, 5, 841,

Klasens, H, A., P. Zalm and F, O. Huysman

(1953). The manganese emission in ABF3

compounds. Philips Res. Rept . 8, 441-451,

57
Rubidium Cobalt Fluoride, RbCoF, (cubic)

Sample

The sample was prepared by adding an a- queous solution of CoCla to one of RbF.

The precipitate was washed with water.

Color

Light purplish pink

Optical data

Isotropic, N=1.504

Structure

Cubic, Pm3m (221), Z=l, perovskite type

[Rudorff et al. , 1959]

.

/-

Lattice constants

a(A)

Rudorff et al. [1959] 4.062

Crocket and Haendler [1960] 4.141

NBS, sample at 25 °C 4.1331

±.0001

Density

(calculated) 4.736 g/cm^ at 25° C.

Reference intensity

Internal standard W, a = 3.16504 A

CuKo , K = 1.5405 A; temp. 25 °C

d(A) / hkl

4.13 2 1 100 21.49

2.922 100 110 30.57

2 .387 25 111 37 . 66

2.067 45 200 43 .77

1.847 1 210 49.29

1. 6872 35 211 54.33

1.4609 19 220 63 .64

1.3070 11 310 72.22

1.2461 4 311 76,36

1. 1930 6 222 80.43

1.1047 11 321 88.42

1.0333 2 400 96.40

0.9743 4 330 104.49

.9482 1 331 108. 64

.9242 5 420 112.91

. 8812 2 332 121. 88

References

Crocket, D. S., and H. M. Haendler (1960).

Synthesis of f luorometallates in methanol. Some structure relationships, J. Am.

Chem. Soc. 82, 4158-62.

Rudorff, W., J. Kandler, G. Lincke, and D. Babel (1959) . Uber Doppelfluoride von Nickel und Kobalt, Angew. Chem. 71, 672.

58
Rubidium Cobalt Sulfate, Rb2Co2(S04)3 (cubic)

Sample

The sample was prepared by heating a 1:2

mixture of Rb2S04 and CoSO^ for 10 hours

at 540 °C in dry nitrogen.

Color

strong reddish purple

Optical data

Isotropic, N=1.602

Structure

Cubic, P2i 3 (198), Z=4, langbeinite type

[Gattow and Zemann, 1958] . The structure

of langbeinite, KsMga (SO4 )3 was determined by Zemann and Zemann [1957]

.

Lattice constants

a (A)

Gattow and Zemann [1958] 10.026

±.007

NBS, sample at 25 °C 10.0204

±.0002

Density

(calculated) 3.807 g/cm^ at 25° C.

Reference intensity

References

Gattow, G. and J .Zemann ( 1958) . Uber Doppelsulfate vom Langbeinit-typ, a| Bt (SO4 )3, Z. Anorg, Allgem. Chem. 293, 233-240.

Zemann, A. and J. Zemann (1957). Die Kristallstruktur vom Langbeinit, K^Mgj (SO^. )3,

Acta Cryst. 10, 409-413.

Internal standard Ag, a = 4.08641 A

CuKai A= 1.54056 A; temp. 25 "C

d (A) / hkl ( )

D » I I z XXX 111 XD1 R . J^0z 4.09 7 211 21.73

3.54 5 220 25.15

3 .337 3 221 26.69

3.171 100 310 28. 12

J 0 uzu 1 Q 'JIT J X J. 0 Q cr c: ^ y . -3 D 2.891 1 222 30.91

2.778 13 320 32.20

2.678 50 321 33.43

2.504 1 400 35.83

0 /I "3 n Z a J U/I 1 n J 0 0 y b 2.299 5 331 39.16

2.240 2 420 40.22

2. 186 3 421 41.27

2.136 6 332 42.27

• U^D 1 c J-D /I 0 0 4±-4t .ZD

2.004 2 43 0 45.21

1.966 20 510 46.13

1.930 1 511 47.05

1.8607 8 520 48.91

.i. 9 0 Z 7 JL X 3 / X AO Q

1

4-y 0 ox 1.7712 1 440 51.56

1.7444 6 522 52.41

1.7182 2 530 53 .27

1.6935 1 531 54.11

X oUU C / Q ofi- . y J 1.647 5 4 610 55.75

1. 6256 16 611 56.57

1.5843 .4 620 58,18

1.5647 7 621 58.98

1.5462 7 541 59.76

1.5281 2 533 60.54

1.5105 1 622 61.32

1.4936 7 630 62.10

1.4772 5 631 62. 86

1.4465 2 444 64.3 5 1.4313 2 63 2 65. 12 1.4168 2 710 65.87

1.4030 1 711 66.60

1.3894 1 640 67.34

I/I

59
Rubidium Cobalt Sulfate, Rb2C02(S04)3 (cubic) - continued

o Internal standard Ag, a - 4.08641 A

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

J d (A) / nfel 2t'( )

lo 3764 2 720 68,06

1.3636 5 721 68.79

1.3389 2 542 70 0 24

1.3273 1 722 70.95

1,3159 2 730 71.66

1.3044 4 731 72.39

lo2829 1 650 73 . 80

1.2724 3 651 74 , 51

1. 2525 1 800 75.90

1, 2428 2 810 76 , 60

1. 2336 1 811 77.28

1<,2243 1 733 77.98

1„ 2150 1 820 78. 69

1„ 2063 3 821 79,37

1. 1976 2 653 80,06

1. 1810 2 822 81.42

1.1728 <1 830 82.08

1.1648 4 83 1 82. 80

1. 1570 1 751 83 .48

1. 1493 <1 662 84. 19

1. 1419 1 83 2 84,83

1.1344 3 752 85 . 53

1„1134 1 841 87 . 55

1.1066 <1 910 88 . 23

1„ 1000 3 911 88, 89

1. 0933 1 842 89,59

1,0869 1 920 90 . 26

1.0805 2 761 90.94

1,0681 1 664 92 . 30

1.0622 3 922 92.97

1.0562 2 930 93 ,65

1.0505 <1 931 94.3 0 1.0391 1 852 95,68

1.0336 1 932 96.36

1.0174 <1 940 98,42

1,0125 1 941 99,07

1.0073 1 933 99,76

60
Rubidium Copper Sulfate Hydrate, Rb2Cu(S04) /GHnO (monoclinic)

Sample

The sample was prepared at room temperature by slow evaporation of an equimolar

solution of Rb2S04 and CUSO4

.

Color

Brilliant greenish blue

Optical data

Biaxial (+) Na=l-488, Np=1.491, Ny=1.506

2V is medium

Structure

Monoclinic, P2i /a (14), Z=2.

Rbs Cu (SO4 )s • 6HsO is a "Tutton Salt"[Tutton, 1893] . The structure of a "Tutton

Salt", (NH4 )2Mg(S04 )2 -GHsO was determined by Margulis and Templeton, [1962].

Lattice constants

NBS,

sample

at 25 °C

a(A) b(A) c(A)

9.267

±,001

12.366

±.002

6.228

±.001

105°19 ' ±1

Density

(calculated) 2.580 g/cm^ at 25° C.

Reference intensity

^ corundum ~ 1 • 6

References

Margulis, T.N. and D. H. Templeton (1962).

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist. 117, 334-357.

Tutton, A. E. (1893). Connection between

the atomic weight of contained metals

and the magnitude of the angles of crystals of isomorphous series. A study of

the potassium, rubidium and cesium salts

of the monoclinic series of double sulphates R£M(S04 )s • 6H2 0, J. Chem. Soc , 63,

337-423

.

Internal standard Ag, a = 4.08641 A

CuKfli A=. 1.54056 A; temp. 25 °C

d (A) / hkl 2'J(°}

1 . 24 5 Tin 12.21

6. 18 2 020 14.31

5.21 3 111 17 .00

4 .47 13 200 19.86

4.31 25 021 20.58

lUU 111 o T n t 1X1, 210 ,

+

21.12

4.149 95 201 21.40

3 .928 5 211 22 . 62

3 .745 100 130 23 . 74

3 . 625 10 121, 220 24 .54

J . J 3U 1 Q 131 26 . Db) 3.205 35 201 27.81

3 .094 40 040 28. 83

3 .029 40 131, 230 29.46

3 .013 50 112 29. 62

T 0 o n Iz 012,311,+ 30.59

2 . 895 15 310 30.86

2.869 25 202 31.15

2.845 25 221 31.42

2 .792 6 212 32 .03

2.775 20

_122 3 2.23

2.749 4 041 32. 54

2.723 12 141 32.87

2 .702 12 022,321 33 .13

2.683 6 320 33.37

2 . 603 6 222 34.43

2.542 7 141, 240 35.28

2 . 531 8 231 3 5.44

2 .480 12 132, 241 36. 19

2.426 45 331, 032 37 .03

2.301 7 401 39,11

2 . 288 16 322, 051 39.34

2.265 5 411 39.76

2.258 9 321 39.90

2.233 15 400, 202 40.3 5

2 . 224 30 132, 241 40.52

2 . 197 3 410, 212 41.04

2.163 5 250, 151 41,73

2 . 155 10 341,042 41. 88

2.123 10 251 42.54

61
Rubidium Copper Sulfate Hydrate, Rb2Cu(S04)2-6H 0 (monoclinic) - continued

Internal standard Ag, a = 4.08641 A

CuKa, A= 1.54056 A; temp. 25 °C

H /A 1 T1 ILK hblI

2 . 100 25 420, 222 43 ,03

2.074 <2 402 43 , 61

2.061 2 060 43 .90

2 .047 5 412, 113 44. 21

2.039 5 203 44.3 9

2 . 009 6 142, 160,+ 45 .09

2 , 002 13 003 45.26

1.976 <2 013 45.89

1.966 3 422, 123 46.13

1.957 3 251 46.36

1.928 3 342 47 . 11

1.909 12 351, 052,+ 47. 59

1.903 8 350, 023 47, 74

1,889 8 313 48, 13 1.874 2 252 48, 54

1.854 10 432, l33 49, 11

1.847 10 441, 261,+ 49.31

1.827 5 233 , 323 49,87

1.810 10 440, 242 50.36

1. 800 4 033 , 322 50 . 67

1.775 8 521, 123 51.44

1 . 770 10 510 51 . 60

1. 745 2 352 52 .38

1,7315 3 351 52.83

1. 7111 7 332 53 . 51

1,6895 3 531, 133 ,+ 54.25

1.6866 5 522,451 54.35

1.6730 2 262,423 54. 83 1.6552 <2 213 55.47

1. 643 8 6 270, 171 5 5.89

1.63 94 2 530,441 56.05

1,6256 <2 162, 271 56.57

1,6131 3 532, 223 57 .05

62
Rubidium Fluoride, RbF (cubic)

Sample

The sample was furnished by Dr. Charles

S. Smith of the Univ. of North Carolina.

The material was grown as a single crystal by Semi -Elements, Inc., Saxonburg,

Pa. Since RbF is hygroscopic, it was necessary to prepare the pattern with

the sample in a dry mount.

Color

colorless

Optical data

Isotropic, N^l.396

Structure

Cubic, Fm3m (225), Z=4, NaCl type [Goldschmidt, 1926]

.

Lattice constants

a(A)

Goldschmidt [1926] 5.64*

NBS , sample at 25 °C 5o6516

+.0001

O Internal standard W, a - 3.16516 A

CuK

0 a, A = 1.54056 A; temp. 25 "C

d (A) / flRl

3 o 262 65 111 27o32

2o823 100 200 31.67

lo998 50 220 45 . 3 6 lo703 25 311 53 o 77

1.6311 13 222 56.36

1.4130 6 400 66.07

1.2967 7 331 72 . 89

1.2637 11 420 75 . 11

1. 1536 422 83 . 78

1<.0876 4 511 90.18

0.9990 4 440 100 . 90

.9553 1 531 107.47

.9420 4 600 109.72

.8937 2 620 119.07

.8619 2 533 126. 69

o8520 3 622 129.39

.8156 1 444 141.60

.7914 2 551 153 .48

.7837 <1 640 158.73

*as published.

Density

(calculated) 3.844 g/cm^ at 25° C.

References

Goldschmidt, V. M. (1926) . Researches on the structure and properties of crystals,

Skrifter Norske Videnskaps-Akad . Oslo, I: Mat.-Naturv. Kl. No. 8, 145.

63
Rubidium Iron Sulfate Hydrate, Rb2Fe(S04) 2*6H20 (fnonoclinic)

Sample

The sample was prepared at room temperature by slow evaporation of a 1:3 molar

solution of Rb2S04 and FeS04 . The first

crystals formed were used.

Color

Pale green

Optical data

Biaxial (+) Nq^=1.480, N3=1,489, Ny = 1.501

2V is large.

Structure

Monoclinic, P2i /a (14), Z=2

Rb2Fe(S04 )s °6HsO is a "Tutton Salt"[Tutton, 1893] . The structure of a "Tutton

Salt", (NH4 )2Mg(S04 )2 'eHsO was determined by Margulis and Templeton, [1962].

Lattice constants

NBS , sample

at 25°C

a (A) c(A} /3(°}

9. 218

±.001

12 .497

±.002

6.256

±.001

105°45 ' ±1'

Density

(calculated) 2.523 g/cm^ at 25° C.

Reference intensity

0 Internal standard Ag, a - 4.08641 A

CuKoi A= 1.54056 A; temp. 25 °C

d (A) / hkl 20(°)

7.21 8 110 12 .26

6.25 2 020 14. 17 6.02 2 001 14 . 7

1

5.24 2 111 16.90

5.11 2 120 17 .35

4.44 10 200 19.99

4.33 15 021 20 .49

4. 19 85 111, 210 21.20

4.15 100 201 21.40

3.771 80 130 23 .57

3 . 616 7 220 24.60

3 .424 2 031 26.00

3 .374 14 131 26.39

3 . 182 25 201 28.02

3 . 124 25 040 28.55

3 . 082 20 211 28.95

3 . 040

1 50 i

J 131, 230 29.36

3 .027 112 29 . 48

2.945 2 140 30.33

2 . 913 13 311 30.67

2 . 87 7 30 310 31.06

2.837 17 221 31.51

2.806 13 212 3 1 . 87

2.794 18 122 32.01

2 . 747 8 141 32.57

2.701 2 321 33 . 14

2.674 2 320 33 .48

2.614 3 222 34.28

2.556 6 141, 240 35.08

2.528 6 231 35 .48

2.495 12 241, l32 35.96

2.434 45 122,331 36.90

2.308 10 051 38.99

2 .300 12 322 3 9. 14

2.255 9 411 39. 95

64
Rubidium Iron Sulfate Hydrate, Rb2Fe(S04) 2-6H20 (monoclinic) - continued

Internal standard Ag, a 4.08641 A

CuKoj A= 1.54056 A; temp. 25 °C

d (A) / hkl 26(°)

z . 24o 8 321 40 . 08

2.230 25 132, 241 40 .42

2.178 7 151, 250 41.43

2.168 9 042 41. 62

2.142 6 251 42.16

O 1 1 "7 Z . 1± / 11 242 42 . 67

2 .089 11 420 43 .27

2.049 4 203 44.16

2.008 10 431,003 45 . 12 1.967 5 251 46. 12

1 n "D o 1 . y J o 3 _342 4 6 . 84

1.923 10 052 47.23

1,912 5 023 47.52

1. 897 7 313,411 47.91

1.863 13 133 , 261 48.85

1.835 2 323,421 49, 64

1.824 3 511 49,96

1.8088 10 440,03 3 50.41

1.7922 1 322 50.91

1.7756 4 123 51.42

1. 7575 6 352, 510 51, 99

1.7437 3 333 ,431,+ 52 ,43

1.7345 5 351, 512 52 . 73

1. 7072 7 520, 332 53 .64

1. 6923 4 133 54.15

References

Margulis, T.N. and D. H. Templeton (1962)

.

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist. 117, 334-357.

Tutton, A. E. (1893). Connection between

the atomic weight of contained metals

and the magnitude of the angles of crystals of isoraorphous series. A study of

the potassium, rubidium and cesium salts

of the monoclinic series of double sulphates R3M(S04 )2 -eHsO, J. Chem. Soc. 63,

337-423

.

65
Rubidium IVlagnesium Chromium Oxide, Rb2iVlg2(Cr04)3 (cubic)

Sample

The sample was made by heating a 1:2

mixture of Rb2Cr04 and MgCr04 at 500 °C

for 4 5 minutes in nitrogen.

Color

Vivid greenish yellow

Optical data. Isotropic, N=1.885

Structure

Cubic, P2i 3 (198), Z=4, langbeinite type

by analogy with langbeinite, KaMgs (SO4 )3

,

and similar sulfates. The structure of

langbeinite was determined by Zemann and

Zemann [ 1957]

„

Lattice constants

a(A)

NBS, sample at 25 °C 10,4520

±.0002

Density

(calculated) 3.301 g/cm^ at 25° C.

Reference intensity

0 Internal standard W, a = 3.16516 A

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

d (A) I hkl

6.03 3 111 14.69

4.67 7 210 18.99

4.27 11 211 20.80

3 .696 2 220 24.06

3 .484 7 221 25.54

3 .304 100 3 10 26 . 96

3 .150 20 311 28.31

3 .016 4 222 29.59

2.898 30 320 3 0.83

2.791 45 321 3 2.04

2.612 3 400 34.30

2.535 19 410 35.38

2.398 9 331 37.48

2.338 5 420 38.48

2.281 6 421 39.47

2.229 5 33 2 40.44

2.133 9 422 42.35

2 . 090 3 43 0 43 .25

2.049 15 510 44.16

2.011 4 511 45.04

1.940 7 520 46.78

1.908 3 521 47 .61

1. 819 8 522 50. 10

1.793 3 530 50.89

1.767 4 531 51.70

1.743 J 500 52 .47

1.719 8 610 53 .26

1.695 19 611 54.05

1.653 5 620 55.56

1. 632 11 621 56.32

1.613 7 541 57 .06

1.594 3 533 57 .79

1.576 2 622 58.53

1.558 8 630 59.26

1.541 5 631 59.98

1.508 3 444 61.43

1.4930 4 63 2 62.12

1.47 84 3 710 62.80

1.4493 2 640 64.21

1.4356 2 720 64,90

66
Rubidium Magnesium Cliromium Oxide, Rb2iVIg2(Cr04) 3 (cubic) - continued

0 Internal standard W, a = 3.16516 A

CuKaj A = 1.54056 A; temp. 25 "C

rl /A I I hkl

1 c4223 5 721 65 0 58

1.3963 3 642 66.96

1.3 843 2 722 67.62

1 0 3 7 2 5 2 730 68.28

-L . 0 OW 0 5 731 68.96

3 650 70.28

1.3271 4 732 70.96

1.2964 5 810 72.91

J. . ^ 0 u <^ 1 811 73 . 58

1 97 70 2 733 74.20

1 . 2679 2 820 74 . 84

1.2585 4 821 75o48

1.2496 3 653 76.11

1.23 20 4 822 77.40

1 2150 5 831 78.69

1.2070 3 751 79.31

1.1913 2 83 2 80.57

1.1835 3 752 81.21

1.1616 2 841 83 . 08

1.1471 4 911 84.3 7

1.1403 2 842 84.99

1.13 3 8 2 920 85.59

1.1272 3 921 86.21

1.1141 1 664 87.48

1.1080 4 922 88.09

I0IOI8 2 930 88.71

References

Zemann, A. and J. Zemann (1957). Die Kristallstruktur vom Langbeinit , KsMgs (SO4 ) 3

,

Acta Cryst. 10, 409-413.

67
Rubidium Magnesium Chromium Oxide Hydrate, Rb2Mg(Cr04)2-6H20 (monoclinic)

Sample

The sample was prepared by slow evaporation of a 1:1 aqueous solution of

Rb2Cr04 and MgCr04 at room temperature.

Color

Brilliant greenish yellow

Optical data

Biaxial, Na=1.635, N0=1.63O, Ny=1.645,

2V is very large.

Structure

Monoclinic, P2i /a (14) Z=2, isostructural with other "Tutton" salts [Tutton and

Porter, 1912] . The structure of a "Tutton

Salt", (NH4 )sMg (SO4 )2 -eHsO was determined

by Margulis and Templeton, [1952]

.

Lattice constants

NBS,

sample

at 25 °C

a(A) b(A) c(A)

9.474

±.001

12.571

±.001

6. 256

±.001

104°57

±1'

Density

(calculated) 2.470 g/cm^ at 25° C.

Internal standard Ag, a = 4,08641 A

CuKa 1 A= 1.54056 A; temp. 25 °C

d (A) / hkl 26(^)

1 .AO 35 110 11 . 95

6.28 4 020 14 .09

6 . 03 9 001 14.67

5.24 7 111 16.89

4.58 10 200 19.35

4.36 9 021 20.34

4.263 50 111 2O082

4.213 85 201 21.07

3 .810 100 130 23 .33

3 „702 9 220 24.02

3 .673 4 121 24 .21

3 .501 5 221 25 .42

3 .445 5 031 25„84

3 .388 12 131 26„28

3 . 266 20 201 27.28

3 .161 f 211 28 0 2

1

3 .142 1 { 040 28.38

3 .095 25 230 28.82

3 .077 25 131 28.99

3 .026 40 112 29.49

2 .975 40 311, 140 3 0.01

2.936 8 012 30„42

2 . 897 9 221 30.84

2.887 35 202 30.95

2.813 8 212 31.78

2.793 20 122

2.761 13 l41 3 2.40

2 0 746 8 320 32o58

2,623 5 222 34.15

2.590 6 240 34.60

2.577 8 231 34.79

2o518 17 241 35.62

2.503 20 132 35.85

2.471 35 331 36.33

2.460 12 122 36.50

2.321 20 051 38.76

2.317 20 322 3 8.84

2.310 13 411 38.96

2.289 15 400 39.33

2.264 25 241 39.78

68
\

\

\\ Rubidium Magnesium Chromium Oxide Hydrate, Rb2lVlg(Cr04) 2-6H20 (monoclinic) - continued

o Internal standard Ag, a = 4.08641 A

CuKa , A = 1.54056 A; temp. 25 °C

/ hkl 20(°)

2 . 23 2 xu 40 .37

2.204 12 250 40.91

2.193 9 341 41.13

2 . 180 12 042 41.39

2 . 160 12 251 41,79

2 . 149 1 Q /ion . UU

2.134 18 331, 222 42.32

2.126 13 242 42 .48

2 . 095 5 060 43 .14

2 .076 5 412 43 .55

2 . 050 b

/I o 1 o n "3 4 J ± , zU

J

A A 1 C 2.015 11 003 44.95

1.992 5 251 45.50

1 0 978 4 123,401 45.84

1 o 953 6 411,342 46.47

1 . 94 2 o 3 51 46 . 74

1.93 3 7 052 46.98

1.903 10 313 , 161 47.76

1 . 876 7 261 48.49

lo 866 8 13 3 48.75

1 . 850 ^ o IZ 44U , 1±3 49 .21

1.841 6 233,323 49.48

1.812 8 521,510 50.32

1. 792 6 123 50.92

1 . 764 10 261, 170 51.79

1.753 6 403 52.14

1.742 9 332 52.49

1.717 7 451, 243 53 .32

lo707 8 13 3 53 .64

1.677 10 530 54.67

1.673 12 441 54 .82

1.669 6 171 54.96

1.641 10 343 , 532 56,00

1.621 6 541 56.76

1.617 5 433 56.88

References

Margulis, T.N. and D, H. Templeton (1962).

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist. 117, 334-357.

Tutton, A. E. H., and M. W. Porter (1912).

Crystallographic constants and isomorphous relations of the double chromates

of the alkalis and magnesium, Min. Mag.

16, 169-196.

69
Rubidium Magnesium Sulfate Hydrate, Rb2lVlg(S04)2-6H20 (monociinic)

Sample

The sample was prepared at room temperature by slow evaporation of an equimolar

aqueous solution of Rbs SO4 and MgSO^

.

Color

Colorless

Optical data

Biaxial (+) N, =1.467, Ng=1.469, Ny=1.476,

2V is medium.

Structure

Monociinic, Pl^/a (14), Z=2 . I sostructural with other"Tutton Salts " [Tutton, 1893

]

The structure of a "Tutton Salt" , (NH.j )2

Mg (SO4 ) 2 • 6H3 O , was determined by Margulis and Templeton [1962].

Lattice constants

NBS,

sample

at 25 °C

a(A) C(A)

9.235

±.001

12,486

±.001

6.224

±.001

105°59'

±1'

Density

(calculated) 2.385 g/cm^ at 25° C.

Reference intensity

I/I , , 1.8 ' corundum

References

Margulis, T.N. and D. H. Templeton (1962).

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist. 117, 334-357.

Tutton, A. E. (1893). Connection between the

atomic weight of contained metals and

the angles of crystals of isomorphous

series. A study of the potassium, rubidium and cesium salts of the monociinic

series of double sulphates R2M{S04 )3"6HsO J. Chem, Soc. 63, 337-423.

Internal standard Ag, a = 4.08641 A

CuKa, A= 1.54056 A; temp. 25 °C

d (A) / hkl 20(-)

"7 T C

/ . 2d Z D IIU 1 1 n 12.20

5.99 6 001 14. 77

5.104 6 120 17 .36

4 .442 6 200 19.97

4.3 23 9 021 20.53

4.235 9 _121 20.96

4.174

4. 156 f LUU -, 111

201

21.27

21,36

3 . 770 85 130 23.58

3 .614 3 220, 121 24.61

4 TOT 25.73

3 .418 4 031 26.05

3 .369 12 131 26.43

3 .171 35 201 28.12

3 .123 40 040 28.56

3 0 U /4 2 5 211 29.02

3 .033 40 230, 131 29.42

3 .015 40 112 29.60

2.94 5 6 140 30.32

2.916 25 311 3 0.63

2 . 874 30 202 31,09

2.826 13 221 31.63

2.802 8 212 31,91

2.779 20 122 32.18

2.743 7 141 32.62

2 . 703 4 321 3 3,12

2 . 674 4 320 3 3 .49

2.611 2 222 34.3 2 2.569 2 112 34.90

2.552 6 240, 141 35.13

2 . 523 8 231 35 . 56

2.497 16 241 3 5.94

2.489 18 132 36.05

2.433 35 331 36.91

2.426 19 312 37.02

2 .412 8 330 3 7,24

2 .304 13 051 39.07

2.298 11 322,401 39.17

2 .259 7 411 39.88

2.242 6 321 40.19

2.225 19 241 40.51

2.219 17 132,400 40 . 62

2.182 6 212 41,3 5 2.177 6 250, 151 41,45

2 . 159 7 04 2 41,80

70
Rubidium IVlagnesium Sulfate Hydrate, Rb2lVlg(S04)2-6H20 (monoclinic) - continued

o Internal standard Ag, a = 4,08641 A

CuK(ii A= 1.54056 A; temp. 25 °C

o 7 hkl

2 o 142 8 ^ ^ -L 2.114 9 242 42.73

2.092 9 420 43 .22

2 . 083 5 060,331 43 .40

2 . 049 3 412 44.17

2 . 026 160

2.012 4 431 45.02

1.994 8 003 45.45

1.968 4 013,123 46.09

1.961 6 251 46.26

1.945 2 152 46 . 65

1.938 4 342 46.84

1.916 9 052,401 47.40

1.908 5 350 47.61

1.894 6 313,411 47.99

1.884 9 H o . z o 1.860 8 261 48.93

1.855 8 l33 49.08

1.831 4 323,421,+ 49.75

1.810 7 152,440 50.37

1 . 807 DO 1.785 2 322 51.14

1.765 6 123 51.74

1. 757 7 510,352 51.99

1. 739 6 261 52.58

1.729 R 9 Q

1

1.708 3 062,520 53 .62

1. 700 5 332 53 .87

1 . 688 3 522,531 54.31

1 . 683 4 133 54.49

X • D / O 3 423 54 .71

1.658 3 450, 252 55.37

1.654 5 270, 171 55. 50

1.639 3 271 56.08

1.63 3 4 530,343,+ 56.28

1.616 5 532 56.95

1. 598 2 452 57.65

1.580 3 253 58.35

71
Rubidium Nickel Sulfate, Rb2Ni2(S04), '4'3 (cubic)

Sample

The sample was made by heating Rb2 SO4

and NiS04 in nitrogen at 540 °C for 10

minutes . It was then ground and reheated

at 450 °C for 15 minutes.

Color

Light yellow , ; ,

Optical data

Isotropic, N=1.536 _ .•

Structure

Cubic, P23 3 (198), Z=4, langbeinite type

[Gattow and Zemann, 1958] . The langbeinite structure was determined by Zemann

and Zemann [ 1957]

.

Lattice constants

a(A)

Gattow and Zemann [1958] 9.93 0

+ .003

NBS , sample at 25 °C- 9.9217

±.0002

Density

(calculated) 3.921 g/cm^ at 25° C.

Reference intensity

I/I 3.6

0 Internal standard W, a = 3.16516 A

CuK oj A = 1.54056 A; temp. 25

d (A) / hkl " I /

D • / J 3 111 15.44

4.05 6 211 21 . 95

3.51 6 220 25.39

0 . J U 4 221 26. 96

100 310 28.43

0 0 0 n 20 311 29.84

2.863 2 222 31.22

2.750 13 320 32 . 53

^ . OD ± 55 321 33 . 78

2 . 4oU 1 400 36. 18

2. . 4U D 13 410 37 .34

2.276 5 331 39.56

2.219 2 420 40.63

Z . ±DD 5 421 41.68

z . j-±o 7 332 42 .70

17 422 44.70

1.984 3 43 0 45.69

1.946 20 510 46.64

1 QH Q 2 511 47 .59

J- • o^Z 9 520 49.43

-L , ol 1 2 521 50.34

1.754 2 440 52.09

1.727 7 522 52 . 98

T "7 A n 2 530 53 . 82

L .G 1 / 2 531 54. 67

1 . 654 1 600 55.53

1.631 6 610 56.37

1.610 17 611 57 . 18

1 . 569 6 620 58. 81

1.550 8 621 59.61

lo 532 7 541 60,3 9

-L g J XJ 2 533 61.19

1.495 2 622 62.01

1.479 8 630 62.77

1.463 5 631 63 .55

1.432 4 444 65.09

1.418 3 63 2 65.83

1.402 3 710 66.63

1.3 894 1 711 67 .35

lo3757 1 640 68.10

72
Rubidium Nickel Sulfate, Rb2Ni2(S04)3 (cubic) - continued

Internal standard W, a - 3.16516 A

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

a (A) I hkl

1.3624 2 720 68.86

1.3498 5 721 69.59

1.3258 3 642 71.04

1.314] 2 722 71.77

1.3025 3 730 72.51

1. 2917 4 731 73 .20

1.2700 2 650 74 . 68

1.2597 3 732 75.39

1 . 2404 2 800 76.78

1 . 2306 3 810 77 . 50

1 . 2214 2 811 78. 20

1.2123 2 733 78 . 90

1.2034 2 820 79 . 60

1 . 1945 4 821 80 .31

1. 1859 1 653 8I0OI

1.1693 3 822 82.41

1.1610 2 83 0 83 .12

1.1535 5 831 83 .79

1.1458 2 751 84.48

1. 1307 1 83 2 85.88

1. 1234 3 752 86.58

1.1025 2 841 88.64

1.0957 3 910 89.34

1.0892 2 911 90.01

References

Gattow.G.and J.Zemann (1958) . Uber Doppelsulfate vom Langbeinit-typ, As b| (SO^ ) 3 , Z. Anorg. Allgem. Chem. 293, 233 - 240.

Zemann,A. and J, Zemann (1957) . Die Kristallstruktur vom LangbeinitjKsMgs (SO4 )3

,

Acta Cryst. 10, 409 - 413.

73
Rubidium Nickel Sulfate Hydrate, Rb2Ni(S04)2-6H20 (monoclmic)

Sample

The sample was prepared at room temperature by slow evaporation of an equimolar

aqueous solution of Rbs SO4 and NiS04 .

Color

strong bluish green

Optical data

Biaxial(+) Na=1.488, N3=1.496, Ny=1.505,

2V is very large

Structure

Monoclinic, Pl^ /a (14), Z=2 . I sostructural with other"Tutton Salts " [Tutton, 1893

]

The structure of a "Tutton Salt "

, (NH4 ) s

Mg (SO4 )3 • GHsO , was determined by Margulis and Templeton [1962].

Lattice constants

a(A) b(A) c(A) /3(V

NBS , sample

at 25 °C 9. 13 8 12.416 6,223 106°3 . 7

' ±.001 ±.001 ±.001 ±.5'

Density

(calculated) 2.594 g/cm^ at 25° C.

Reference intensity

References

Margulis, T.N. and D. H. Templeton (1962).

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist. 117, 334-357.

Tutton, A.E. (1893) . Connection between the

atomic weight of contained metals and

the angles of crystals of isomorphous

series. A study of the potassium, rubidium and cesium salts of the monoclinic

series of double sulphates RgM (SO4 )2'6H2 O

J. Chem. Soc. 63, 337-423.

Internal standard W, a = 3.16516 A

CuKoi \- 1.54056 A; temp. 25 °C

d (A) / hkl 26(^)

1 . 18 6 110 12.31

6 . 20 nX U2U 14 . 2 / 5 . 98 1 UU 1 14 . 81

5.21 2 11 ± 16.99

5.072 3 Ion 12 0 i. / 1

4.3 90 9 200 20.21

4.310 16 021 20.59

4 . 209 6 TOT 121 21. 09

4.151

4.122 }ioo i

1 T 1 111

201

21.39

21 . 54

3 .745 85 130 23 .74

"3 car 3 . bo6 r0

0 n n 220 ^ A on 24 . 81

3 . 400 2 031 26.19

3.356 15 13 1 26 , 54

3 . 148 20 201 28.33

3.104 25 040 28.74

3 . 052 20 oil 211 29 . 24

3.013 55 112, 230 29 . 52

2 . 992 12 002 29 . 84

2.925 4 140 ,231 30 . 54

2.906 7 012 30.74

2 . 893 12 311 30 . 88

2 . 868 19 202 31.15

2 . 849 13 3 10 31.37

2 . 807 18 221 3 1 . 85

2.796 13 212 31.98

2.778 18 122 3 2.20

2.755 4 041 32.47

2.730 9 141 32.78

2 , 695 1 022 33 . 22

2.682 2 321 33.38

2.649 2 320 33 .81

2. 603 3 222 34.42

2 . 536 7 141,240 35.36

2.506 6 231 35.80

2 .483 14 13 2, 241 3 6. 14

2 .422

} 45i

032 37,09

2.414 331, 312,+ 37.21

2.3 90 2 330, 150 37,51

2.358 1 1 232 38,13 1

I/I

74
Rubidium Nickel Sulfate Hydrate, Rb2Ni(S04)2-6H20 (monoclinic) - continued

o Internal standard \N , sl = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

d (A) r

I

2.339 1 311 38.46

2.293 14 051 39 . 26

2.286 13 322 3 9.38

2.237 7 411 40 . 29

2.225 5 3 21 40 . 5

1

2 .210 20 241 40.79

2.197 41 .05

2.170 2 212 41 .59

2.163 g 151 410 + 41 . 73 2.154 10 042 41 . 91

2.128 7 340, 251 42.45

2. 106 10 242 4 2.91

2.069 49(1 4 ^ U ^ DPiD \J \J\J 4 7 9 2.062 7 4 3 . 88

2.040 U J AA ? 7

2 .034 3 412 44.51

2.013 2 J_ U V-/ J ^ J- J 45 . 00

1.994 10 003 , 43

1

45.46

1.965 1 123 46.15

1. 949 5 251 46.55

1.927 3 342 47 . 11

1.910 8 052 47 . 56

1.906 7 351 47.68

1.895 6 350 47 . 98

1.890 10 313,341 48.09

1.854 l33 49. 11

1.849 1 \ 261 49.24

1.829 2 233 49.82

1.807 2 511 50.45

1.793 9 440 50.90

Internal standard W, a = 3.16516 A

CuK a, X = 1.54056 A; temp. 25 °C

o d (A) / hkl

1.115 2 322 51.45

1.761 3 123 51.87

1.753 2 521 52.13

1 . 748 2 3 5 2 52 . 29

1.739 510 170 ^ 9 R 7

1.7248 3 431 53 .05

1.7188 JOCT_) J- / 444 4 9<i ^ T 9 ^ 1.7049 94 '( JR oT . 7/ Z9 1. 6900 t^A 9 T 1. 6792 A ITT 9 ft9 f;9 . DZ

1. 6750 3 522 54 .76

1.6699 A 9 1.6451 6 ARD 970 -4- R ^ ftA 1. 6293 2 97 1 AT

1 . 6195 9 J J J^ f\O . QD-? w

1 . 6030 1 532 57 .44

1. 5988 ATT

1. 5954 T 5

Z9 z9 JT ^7 7 A

1 . 5762 3 253 58. 51

1. 5616 2 3 61 ,412 59 . 11

1 . 5530 4 204, 080 59.47

1. 5401 5 214, 172 60.02

1,5279 4 540, 180 60.55

1.5231 4 521,371 60.76

1. 5163 3 542,370 61.06

1. 5052 3 224,460 61.56

1.5013 3 523,314,+ 61.74

1.4869 1 602 62.40

75
Rubidium Potassium Chloride, Rbo sKo ^CI (cubic)

Sample

The sample was prepared from a 1:1 molar

mixture of KCl and RbCl by melting.

quenching, and annealing for 3 days at

400 °C.

Color

Colorless

Optical data

Isotropic, N=1.492.

Structure

Cubic, Fm3m (225) NaCl type, Z =4. This

1:1 composition is the midpoint in the

complete solid solution series between

KCl and RbCl.

Lattice constants

a(A)

6.4481

±.0002

Density

(calculated) 2.421 g/cm^ at 25 C. .. ;

Reference intensity

I/I ^ = 5.3 ' corundum

Internal standard W, a = 3.16504 A

CuK aj \ = 1.5405 A; temp. 25 °C

o d (A) T

I hbl ILK I )

3 . 725 13 111 23 .87

3 . 225 100 200 27 . 64

2.280 50 220 39 . 49

1 . 945 5 3 11 46. 67

1 . 862 18 222 48. 87

1 . 6117 8 400 57. 10

1.4793 3 331 62 . 76

1.4419 16 420 64. 58

1 . 3 160 10 422 71.65

1.2410 1 511 76.73

1.13 97 3 440 85.04

1.0899 1 531 89.94

1,0745 4 600 91.59

1.0195 3 620 98.15

0.9833 1 533 103 .14

.9720 2 622 104.83

.9309 1 444 111.68

.9029 1 711 117.10

.8942 2 640 118.96

.8615 3 642 126.79

76
Samarium Tin Oxide, SmoSn^O; (cubic)

Sample

The sample was prepared by heating a mixture of SmgOa and SnOs at 1200 °C o- vernight. It was then ground and reheated overnight at 1200 °C followed by two

hours at 1400 °C.

Color

Colorless

Optical data

Isotropic, Ns;1.98

Structure

Cubic, pyrochlore type, Fd3m (227), Z=8,

[Whinfrey et al., I960].

Lattice constants

a(A)

Whinfrey et al. [1960] 10.507

NBS, sample at 25 °C 10.5083

±.0002

Density

(calculated) 7.442 g/cm^ at 25° C.

Reference intensity

I/I , , 7.9

References

Whinfrey, C.G., D.W. Eckart, and A. Tauber

(1960) . Preparation and x-ray diffraction data for some rare earth stannates,

J. Am. Chem. Soc. 82, 2695-7.

o Internal standard Ag, a ~ 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

o d (A) r

I UK I

6.07 4 111 14.59

3.71 9 z z w

3 . 166 "PIT J J- J. 3 .032 X1 nnV-/ u Z0 0 0 4^ Z 0 Q yi T z y . ft J 2.627 J 0 Ann 0/1' in

2.410 4 331 37.28

2.146 0 AO 9 AO'l- z • nou 0

2.021 -3J J X X A/i on

1. 857 fin A Q nn

1. 777 9 _J 0 J- ^1 0 Q

1. 585 55 622 58. 17

1. 5170 -L J AAA ft 4- ft 0 J.T

• noU J 1.4711 -5 J J X 1.4043 9 fiA9 D 0 • _) J 1.3681 2 /ox D 0 , D 0

1.3136 11 800 71.80

1.2839 3 7 ? T 7 0 "7 0 1. 2054 20 662 79.44

1. 1749 18 840 81 . 93

1.0727 19 844 91.79

1.0156 3 951 98.65

1.0113 19 10-2 -2 99. 22

.9289 9 880 112.05

. 8881 30 10-6-2 120.31

.8757 19 12-0-0 123 . 20

.8307 20 12-4-0 136.01

. 8013 20 10-6-6 148.03

Additional patterns

1. PDF card 13-181, [A. Tauber, U„S. Army

Signal Corps Laboratory, Monmouth, New

Jersey]

77
Silver Potassium Cyanide, AgK(CN)2 (liexagonal)

Sample

The sample was crystallized at room temperature by slow evaporation of an equimolar aqueous solution of AgCN and KCN.

Color ^ Colorless

Optical data

Uniaxial (+), N =1.492, N =1.602

' o e

Structure

Hexagonal, P31c (159), Z=6 [Staritzky,

195 6]. The structure was determined by

Hoard [1933], assuming P31c to be the

space group.

Lattice constants

0 a(A) c(A)

Hoard [1933] 7,3 99* 17 .589*

Staritzky [1956] 7.40 17 .59

NBS, sample at 25 °C 7.390 17 .607

±.001 + .002

*from kX units.

"Density

(calculated) 2.381 g/cm' at 25° C.

Reference intensity

I/I , = 2.1 '

'

' corundum

Additional patterns

1. PDF card 9-337 [Staritzky, 1956]

References

Hoard, J.L. (1933). The crystal structure

of potassium silver cyanide, Z. Krist.

84, 231-255,

Staritzky, E. (1956). Potassium silver dicyanide KAg(CN)2, Anal.Chem. 28, 419-20.

Internal standard W, a = 3,16516 A

CuKa, X 1.54056 A; temp. 25 "C

o d (A) / 20(°) 8.803 50 002 10.04

/: O Q Q cD lUU 13 . 83

J -) lU 1 14 . / J D . -L / o

/- lUz 1 "7 11 17 . 11

A "3 Q"? "7 n/ U UU4- 20,18

4.323 18 103 20,53

"3 C^O 1 J . by Xtr IIU Tin 24 , 09

O A C\0 J • '4-U z llz O /" 1 "7 ZD , 1 / 16 zUU 27 . 87

zUl 28.35

3.085 <1 105 28,92

J . UU / 1 1 zUz 29 . 68

z . y J D Id n r\ UUd 30 . 43

0 0 O "7 zU 11/1 114 31.62

z . oU 0 J b 203 3 1 . 84

2.588 5 204 34.63

z . J y 6 8 oil Zll 37,51

0 n r a Z.J 00 ZVi 205 37 , 96

2 . 340 8 107 1 m 38.43

2.333 7 212 38. 56

2.299 30 116 39.16

2,237 5 2 13 40 .29

2.201 15 008 40 , 98

2 . 133 5 300 42.34

2 . 072 16 302 43 . 54

1.994 4 215 45.45

1.977 9 207 45,86

1 . 920 2 3 04 47.31

1 . 87

1

2 109 48. 61

1 . 848 10 2 20 49 . 27

1.808 6 222 50,42

1,766 3 311 51.71

1.762 4. 0 • 0 • 10 51. 85

1.743 3 217 52.45

1.725 5 306 53 .03

1.704 18 224 53 .76

1.669 6 209 54.97

1. 594 5 401 57.79

1.589 7 1- 1- 10 57.99

1.564 3 226 59.02

1.543 4 403,2-0.10 59.88

78
Silver Sodium Chloride, Agg jNag 5CI (cubic

Sample O A 1:1 molar mixture of NaCl and AgCl Internal standard Ag, a = 4.08641 A

was melted, ground, and then annealed at CuKa , A = 1.54056 A: temp. 25 °C

400 °C overnight.lt was reground and an- nealed at 400 °C for an additional hour. d (A) 7 hkl

Color 3 .24 14 111 27 .49

CnlnT*le*^^. l^erriTninrj nT~3\7 with dto 1 nr>nf=>r] 2 . 807 100 200 31.85

1.984 55 220 45.69

1.692 4 311 54.17

Optical data 1.620 15 222 56.79

Isotropic, N=1.780

1.4028 6 400 66.61

Structure

1.2868 2 331 73.54

1.2545 11 420 75.76

Cubic, Fm3m (225), Z=4, NaCl type. This 1.1451 6 422 84.55

composition is the midpoint in the com- .9919 1 440 101.90

plete solid solution series from NaCl to

AgCl. .9483 1 531 108.63

.9351 3 600 110.93

.8870 2 620 120.55

.8457 2 622 131. 23

Lattice constants

a(A)

NBS, sample at 25 °C 5. 6102

±.0002

Density

(calculated) 3 .795 g/cm^ at 25° C.

Reference intensity

I/I . = 3.3

79
strontium Tin Oxide, SrSnO, (cubic)

Sample

The sample was prepared by heating SrCOs

and Sn02 together at 1200 °C, followed

by grinding and reheating at 1000 °C for

16 hours.

Color

Colorless

Optical data

Isotropic, N=1.90, material was very

fine grained. ,,

^

Structure

Cubic, P2i 3 (198) or P4g 32 (208) ,Z=8 [Smith

and Welch, 1960] . Structure is a doubled

perovskite type. Samples which have been

heated to 800-1000 °C and examined immediately on cooling give only lines of

of the monomolecular cubic perovskite

cell. Lines of the doubled cell appear

after an hour or two at room temperature. No indications of symmetry lower

than cubic could be detected in the diffraction pattern.

Lattice constants

a(A)

Hoffman [1934] 4.025*

Megaw [1946] 4.0337**

Naray-Szabo [1947] 8.05***

Smith and Welch [1960] 8.070

NBS, sample at 25 °C 8.0682

± . 0001

* as published

** from kX

*** as published, and considered to be

monoclinic

o Internal standard W, a = 3.16516 A

CuKa, X = 1.54056 A; temp. 25 °C

d (A) 7 hkl 29(°) 4.033 9 200 22.02

3 . 608 z Z X>J Z^ . O J 2.853 xuu 1 nn z9 z9 0u J -L . J O

2 .689 z zZ X J O . Z 1/ 2.550 z J xu J

"3 D

1^ . i17/

2.431 2 311 3 6.94

2 . 348 Z9 ZZ9 9 J

"5 fto # O 3 2.237 X1

"5 9 0 J Z U An 9 p 2.156 1± J Z X 'i- X OD

2.018 Ann AA ftQ

1.957 2 410 46.37

1. 851 X J J X ft 3? • X / 1.803 A '^z /i 9 nu D »J » D / 1.760 Z

/l 9 1 ftZ X 0 X , i?U 1.647 ^ZZ /I 9 9 D D » / D

1.614 1 430 57.03

1.582 X D xu D o • z O 1.498 z

9 n z> zU D X # ^ X 1.4262 X /

y1 yi n OD .Jo

1.4043 < X ROT o Zz DO . D J

1.3656 2 531 68.79

Z OUUn n D -? • 1.2758 1 A ozUo n ~} A O Q

1. 2599 z ^91 DZ X

"7 c: o Q 1.2306 < X

"3 "3 3 J J / / • Z)U

1.2164 2 622 78.58

1.2025 1 630 79.67

1.1648 5 444 82.80

1.1528 2 63 2 83 .85

1. 1298 <1 711 85.96

1.1189 1 640 87.01

1.1081 2 720 88.08

1.0781 17 642 91.20

1.0688 <1 722 92.22

1.0503 <1 731 94.3 5

80
strontium Tin Oxide, SrSnOo (cubic) - continued

o Internal standard W, a = 3.16516 A

CuK<ij A.= 1.54056 A; temp. 25 °C

d (A) 7 hkl 1.0330 1 650 96.43

1.0086 3 800 99.59

1 „ 0008 1 810 100.63

0.9784 2 820 103 .87

.9713 1 821 104.92

.9509 9 822 108.21

.9317 <1 751 111.53

. 9255 1 662 112. 65

.9195 1 83 2 113 .79

.9022 5 840 117o26

.8965 1 841 118.46

.8803 2 842 122.09

.8601 4 664 127. 15

.8551 1 922 128.48

.8567 1 852 134.03

.8235 6 844 138.59

.8068 2 10-0-0 145.40

.8028 1 10-1°0 147.28

.7912 11 10-2-0 153 .61

Density

(calculated) 6,432 g/cm^ at 25° C.

Reference intensity

corundum ~ 11.0

Additional patterns

1. PDF card 2-1448, [Hoffman, 1934].

2, PDF card 3-0715, [Philip Lamps Ltd].

References

Hoffman, A. (1934) . Untersuchungen liber

Verbindungen mit Perowskitstruktur , Z. Phy. Chem. B28, 65-74.

Megaw, H.D. (1964). Crystal structure of

double oxides of the perovskite type,

Proc. Phy. Soc. 58 part 2, 133-152.

Naray-Szabo, I. (1947). The perovskite

structure family, Muegg. Kozl. No.l, 3 0-

41.

Smith, A.J. , and A.J. E. Welch (1960). Some

mixed metal oxides of perovskite structure, Acta Cryst. 13, 653-66.

I/I
Thallium Azide, TIN3 (tetragonal)

Sample

The sample of TIN3 was obtained from Picatinny Arsenal, Dover, N.J.

Color

Yellowish white

Structure

Tetragonal, I4/mcm (140), Z=4o Isostructural with KN3 [Krause, 1963]

Lattice constants

a(A) C(A)

Krause [1963] 6.22 7 .37

NBS, sample at 25 °C 6.2037 7.379

±.0003 ±.001

Density

(calculated) 5.763 g/cm^ at 25° C.

Reference intensity

^ corundum ~~ 3*2

Additional patterns

1. PDF card 15-699 [Hendricks and Krause,

Fort Belvoir, Virginia, 1963]

.

References

Krause, B.H. (1963). Diffraction studies

of photochemical decomposition of azides

I. X-ray and UV-induced lattice constant

changes in TIN3 , J . Chem. Phys . 39,1706-13.

Internal standard W, a = 3.16516 A

CuKoj A.= 1.54056 A; temp. 25 °C

d (A) / hkl 20(°)

4.386 80 110 20.23

3 . 690 40 002 24.10

3 . 102 50 200 28.76

2.826 100 112 31.63

2.598 3 211 34.50

2.375 40 202 37 . 85

2.1928 17 220 41.13

1,9621 19 310 46.23

1. 8857 17 222 48. 22

1. 845 5 8 004 49.34

1.7321 30 312 52 . 81

1. 7005 12 114 53.87

1. 5859 10 204 58. 12

1. 5514 4 400 59.54

1.4620 2 330 63.59

1.4295 5 402 65.21

1.4118 5 224 66.13

1.3 87 2 5 420 67.46

1.3593 4 332 69.04

1.3441 •• 6 314 69.93

1. 2982 5 422 72.79

1.2296 1 006 77.58

1.2168 2 510 78.55

1. 1870 3 404 80.92

1. 1841 2 116 81.16

1. 1553 3 512 83.63

1.1460 2 334 84.47

1.143 0 2 206 84.74

1.1087 4 424 88.02

82
Thallium Cadmium

Sample

The sample was made by heating a mixture

of T12S04 and CdS04 for 100 hours at

470 °C.

Color

Colorless

Optical data

Isotropic, N=1.730

Structure

Cubic, P2i 3 (198), Z=4, langbeinite type

[Gattow and Zemann, 1958] . The structure

of langbeinite, KaMgs (SO4 )a was determined by Zemann and Zemann [1957].

Lattice constants

a(A)

Gattow and Zemann [1958] 10.3 85

±.007

NBS, sample at 25 °C 10.3 841

±.0002

Density

(calculated) 5.467 g/cm^ at 25° C.

Reference intensity

corun dum - 5.0

, Tl2Cd2(S04)3 (cubic)

0 Internal standard Ag, a = 4,08641 A

1 A = 1.54056 A; temp. 25 °C

d (A) I hkl 2B(°)

5.99 6 111 14.78

5.20 2 200 17.05

4. 64 X z lU ly 0 12

4.24 J U oil

3.67 0 0 n

3 .46 3 221 25.72

3.283 100 310 27.14

3 . 128 lo oil J 11 2o . Dl

2.999 X

0 T O 2.880 Q 3 0 n J ZU J 1 . U J

2.776 65 321 32.22

2.598 1 400 34.49

2 . 519 1 n JO. 01

2.382 •30 J J 1 i 1 , 1 i 2.322 ±

yi 0 n 00 "7 C

2.266 4 421 39.74

2.214 5 332 40.71

2 . 120 yi 0 0 4z . bl

2.077 2.

yi 0 n y1 O CO 4J . b J 2.037 44 . 44

1.999 1 511 45.33

1.9286 6 520 47.08

1. 8964 2. col 47 . 93

1.8354 \L 44U >i ^ n 4y . bJ

1.8081 A

4- coo bU . 4J

1.7808 2 530 51.26

1.7556 1 531 52.05

1 . 7303 ± OUU 52 . 87

1.7072 3 olO 53 . 64

1.6846 lb oil 54 . 42

1.6418 7 520 55. 96

1.6219 5 621 55.71

1.6022 10 541 57.47

1. 5833 1 533 58.22

1.5481 4 530 59.58

1.5311 6 631 60.41

1.4986 4 444 61.86

1„4833 1 632 62.57

1.4684 2 710 63.28

1.4540 1 711 63.98

I/I

83
Thallium Cadmium Sulfate, TUCdoCSOa), (cubic) - continued

o Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; tenap. 25 °C

0 rl /A 1 I 2d(-)

1.4250 2 720 55 . 39

1.4128 5 721 66.08

1.3877 3 642 57.43

1.3757 1 722 68. 10

1 . 3 53 5 3 730 58.79

•i- . J -) -1- ^ 2 731 59.47

1.3295 2 650 70.81

1.3187 4 732 71.48

1 ^QfiD 2 800 72.80

X . ^ oo w 2 810 73 .46

1 811 74 . 12

1.2585 1 733 74.78

1.2503 3 821 76.05

J- . <i J- *L 3 553 75.72

1 9 9 ? ft 4 822 78.03

1 9 1 R 9 1 830 78 . 57

1.2070 5 831 79.31

1.1990 2 751 79.95

1.1910 1 652 80. 59

X . XOJ J <1 83 2 81.23

X1 . X1 7/ _}RRo 2 752 81. 85

1.1537 1 841 83 . 77

1. 1457 1 910 84.40

1.1398 1 911 85.03

1.1331 1 842 85.56

1. 1254 1 920 86.29

1. 1197 2 921 86.93

1. 1070 1 564 88. 19

1.1008 2 922 88. 81

1.0945 2 93 0 89.45

1.0887 1 931 90. 07

References

Gattow,G.and J.Zemann (1958). iiber Doppelsulfate vom Langbeinit-typ, A2 Be (804)3/

Z. Anorg. Allgem. Chem. 293, 233 - 240.

Zemann,A. and J. Zemann (1957). Die Kristallstruktur vom Langbeinit , K2 Mga (SO4 )3

,

Acta Cryst. 10, 409 - 413.

84
Thallium Cobalt Sulfate, 112002(804)3 (cubic)

Sample

The sample was prepared by heating a 1:2

mixture of TI2SO4 and C0SO4 at 500 °C

for several hours in Ns

.

Color

Strong reddish purple

Optical data

Isotropic, N=l<,775

Structure

Cubic, P2i 3 (198), Z=4, langbeinite type

[Gattow and Zemann, 1958] . The structure

of langbeinite, KgMgs (SO4 )3 was determined by Zemann and Zemann [1957]

.

Lattice constants

a(A)

Gattow and Zemann [1958] 10.033

±.005

10.0312

±.0002

Density

(calculated) 5.361 g/cm^ at 25° C.

Reference intensity

corundurr

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1,54056 A; temp. 25 °C

0 d (A) 7 hkl

5 . 79 25 111 15.30

5 .01 1 200 17.68

4.48 11 210 19 . 80

4.09 19 211 21. 70

3 . 55 19 220 25.09

3 . 34 12 221 26.65

3 0 171 100 310 28.12

3.024 20 311 29.51

2.894 2 222 30. 87

2 . 782 20 320 32 , 15

2 . 681 55 321 33.40

2.509 <1 400 35.76

2.433 25 410 36. 92

2.302 10 331 39. 10

2 . 244 4 420 40. 16

2 . 189 10 421 41.20

2. 139 8 332 42.21

2.048 19 422 44. 18

2.006 4 430 45 . 15

1. 967 35 510 46. 11

1.931 3 511 47.02

1. 863 10 520 48.85

1.832 4 521 49. 73

1.773 1 440 51.49

1.747 6 522 52.34

1.721 2 530 53.17

1. 696 2 531 54.02

1.67 2 2 600 54. 85

1.649 6 610 55.69

1. 628 17 611 56.49

lo 587 5 620 58.09

1. 567 13 621 58.90

-1- . Jt* 0 11 541 59,69

1.530 3 533 60.46

1.513 1 622 61.23

1.496 8 63 0 61.99

1.479 6 631 62.77

1.448 4 444 64.28

1.434 3 63 2 65.00

1.4187 2 710 • 65.77

85
Thallium Cobalt Sulfate, 112002(504)3 (cubic) - continued

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) 7

J- • 1 711 66. 50

1.3 910 1 640 67.25

1.3780 3 720 67.97

1 "3 c: "3 X 0 J 0 J J 8 721 68.69

1 642 70.15

X , J z 00 4 722 70. 87

1.3173 3 730 71.57

1.3061 4 731 72.28

X1 0 Q/1 /I 0 Z Oftft 3 650 73 .70

X , Z / J / 4 732 74.42

1 0 c: Q X • ZD J ^ 1 800 75 . 80

1.2442 3 810 76.50

1,2347 2 811 77.20

1 0 0 c: 0 1 733 77.91

-L . Z Xo / 1 820 78.56

1 0 n"? "7 X 0 zu / / 5 821 79.26

1.1991 2 653 79.94

1.1820 2 822 81.34

1 1 n A 1 1 830 82.00

X

,

xddu 7 831 82.69

1.1583 2 751 83 o37

1.1509 <1 662 84.02

1.1431 1 83 2 84.73

1.1358 3 752 85.40

1.1144 2 841 87.45

1. 1076 1 910 88.13

1.1010 3 911 88.79

1.0945 2 842 89.46

1.0878 1 920 90. 16

References

Gattow,G. and J .Zemann (1958) . Uber Doppelsulfate vom Langbeinit-typ, AgBs'^ (SO4 )3 , Z. Anorg. Allgem. Chem. 293, 233-240.

Zemann, A. and J. Zemann (1957). Die Kristallstruktur vom LangbeinitjKsMgs (SO4 )3

,

Acta Cryst. 10, 409-413.

86
Thallium Iron Sulfate Hydrate, Tl2Fe(S04)2-6HpO (monoclinic)

Sample

The sample was prepared at room temperature by slowly evaporating a 1:4 aqueous

solution of TI3SO4 and FeS04 . Only the

first crystals formed were used.

Color

Unground: very pale green

Ground: colorless

Optical data

Biaxial(-) Ncx=1.590, Np=1.605, Ny=1.615,

2V is large

Structure

Monoclinic, P2i /a (14), Z=2. Isostructural with other "Tutton" salts [Tutton,

1928] . The structure of a "Tutton" salt,

(NH4 )3Mg (SO4 ) 2 • 6H2O was determined by

Margulis and Templeton, [1962].

Lattice constants

NBS,

sample

at 25 °C

a(A) b(A) c(A)

9.264

±.001

12.499

±.002

6.236

±.001

106°9

±1'

Density

(calculated) 3 .662 g/cm^ at 25° C.

Reference intensity

0 Internal standard Ag, a = 4.08641 A

ij A= 1.54056 A; temp. 25 °C

0 d(A) r1 hKi 20(°)

1 . 25 20 110 12.20

5.99 9 001 14.77

5.40 14 Oil 16.40

5.110 20 120 17 . 34

4.454 3 200 19 . 92

4.325 7 021 20.52

4.235 35 121 20.96

4.174 100 111, 201 21.27

3 .959 6 211 22 .44

3 .771 50 130 23 . 57

3 . 623 2 220 24.55

3 .469 1 221 25.66

3 .377 6 131 26.37

3.173 17 201 28 . 10

3 .125 25 040 28 . 54

3 .074 17 211 29.02

3 .033 30 131 29.42

3 .021 3 5 112 29 . 54

2.927 16 311 3 0.52

2.883 30 202 , 3 10 3 0.99

2.828 7 221 31.61

2.809 5 212 31.83

2 .784 13 122 J . -L Z 2.773 8 041 ^ 9 9 =i 2.745 7 I4I 9 R Q

2.678 5 0 z VJ 0 J . ^J 2.617 3 222 34.23

2.558 2 240 35.05

2.525 4 231 35. 52

2.495 1.4 132 35 .96

2.440 30 331 3 6.80

2.418 12 330 37 . 15

2.307 25 051,322 39.01

2.268 7 411 39.70

2 . 244 9 321 40.15

87
Thallium Iron Sulfate Hydrate, Tl2Fe(S04)2-6H20 (monoclmic) - continued

o Internal standard Ag, a = 4.08641 A

CuKa 1 A= 1.54056 A; temp. 25 °C

d (A) / hkl 26(°) 2o225 18 241,400 40.50

2 . 180 10 250 -1- . o ^ 2.145 5 251 A7 1 n 2.119 11 242 ^ » oo 2.095 5 4 20

2,056 5 412 44.00

2 .020 5 213 A A P.A 1.997 5 003 A'^ ? fi 1.963 5 251, 43 0 Aft 9 1 1.959 5 161 46 . 3 1

1. 942 2 342 46.73

1.9190 10 052,401 47.33

1 . 9061 2 341 47.67

lo8993 5 313 47.85

1.863 5 6 432, 261 48.83

1.8578 10 l33 48.99

1.83 64 4 323,233 49. 60

1.8111 9 152 50.34

1.7762 5 521 51.40

1. 7616 6 510,352 51.86

References

Margulis, T.N. and D. H. Templeton (1962).

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist. 117, 334-357.

Tutton, A, E.(1928)o The hexahydrated double sulphates containing thallium, Proc.

Roy. Soc. London, Ser. A 118, 367-392.

88
Thallium Magnesium Chromium Oxide, Tl2lVlg2(Cr04)3 (cubic)

Sample

The sample was prepared by heating a 1:2

mixture of TlsCrO^ and MgCr04 for one hour at 3 50 °C in air.

Color

strong orange yellow

Optical data

Isotropic

,

N > 2.0

Structure

Cubic, P2i 3 (198), Z=4, langbeinite type

by analogy with langbeinite, Kg Mga (SO4 )3

,

and similar sulfates. The structure of

langbeinite was determined by Zemann and

Zemann [ 1957]

.

Lattice constants

NBS, sample at 25 °C

a(A)

10.4174

+.0003

Density

(calculated) 4.731 g/cm^ at 25 C.

Reference intensity

I/I ^ - 4.5 corundum

0 Internal standard W , a - 3.16516 A

CuKOl A = 1.54056 A; temp. 25 "C

d (A) T

1

7.35 3 110 12.02

6.01 25 111 14.72

5.20 2 200 17 . 03

4.660 30 210 19 . 03

4.257 10 211 20 . 85

3 . 684 10 220 24. 14

3 .473 17 221 25.63

3 .292 100 3 10 27 . 06

3 . 141 15 311 28.39

3 . 007 5 2 22 29 . 58

2. 889 40 320 30.93

2 . 783 55 321 32 . 14

2.526 2 5 410 3 5.51

2.455 2 411 3 5.58

2.3 89 14 331 37 . 62

2.331 5 420 38.50

2 . 273 8 421 3 9.62

2.220 7 332 40 . 60

2. 126 15 422 42 . 49

2 . 0833 3 43 0 43 . 40

2 . 0430 25 510 44.30

2 . 0052 8 511 45.18

1.9341 8 520 45 . 94

1. 9016 3 521 47.79

1. 8135 5 522 50.27

1.7869 3 530 51.07

1. 7606 3 531 51.89

1.7362 1 600 52 . 58

1.7122 7 610 53 . 47

1. 6897 19 611 54 . 24

1. 6470 5 620 55.77

1. 6266 16 621 55.53

1 . 6073 10 541 57.27

1.5881 4 533 58.03

1.5701 2 622 58.75

1. 5526 7 630 59.49

1.5359 6 631 60.20

1.5032 4 444 51. 55

1.4880 3 632 52 .35

1.4730 3 710 53 .05

89
Thallium Magnesium Chromium Oxide, Tl2Mg2(Cr04)3 (cubic) - continued

0 Internal standard W, a = 3.16516 A

CuKcj ^ = 1.54056 A; temp. 25 °C

d (A) 1

1.4587 2 711 63.75

1.4446 O£t fiA AR

1.4309 Afr VJ . x^

1.4173 cD / Z X 1.3921 fi7 0 / . X1 Q7

1.3681 2 730 68.53

1.3567 A*r 7? 1 w 7 . X 7 1.3338 A

H: D-3 w 7n '^'^ 1.3232 Aft 7^0 7/ X1 . ^90u 1.3017 oJ Rnn ouu 7 9

1.2921 4 810 73.19

1.2826 J oxx 7/ 0 • P9OZ

1.2726 £. 7 1.2634 J 7 c; 10

1.2541 c; 7 ^ 7Q

1.2449 4 653 76.45

1. 2277 •5J 7 7 7 0 1.2110 D 0J ± 7 Q no 1,2030 •3 / D X 7 Q AT

1. 1873 2 832 80.90

1. 1794 2 752 81.55

1 . 1577 2 841 83 .42

1. 1504 1 910 84.07

1.1435 4 911 84.69

1. 1369 3 842 85.30

1.1300 2 920 85.95

1.1235 2 921 86.57

1. 1043 3 922 88.46

1.0983 2 930 89.07

References

Zemann, A. and J. Zemann (1957). Die Kristallstruktur vom Langbeinit/KsMgj (SO4 )3

,

Acta Cryst. 10, 409 - 413.

90
4-Acetyl-2'-fluorobiphenyl, C14H11OF (monoclinic)

Structure

Monoclinic, P2i /c (14) Z=4 [Young et al.,

1968]

Lattice parameters

a=13 .687±0.005A, b=5 . 971±0 , 003A

,

c = 14.767±0,005A, 0 =116 ° 10 ' ±5 '

,

(published value, c=14.766) [ibid.]

Density

(calculated) 1.313 g/cm^ [ibid.]

Thermal parameters

Anisotropic values for F,0,C; isotropic

value B=8.0 for H (12 ) ,H ( 13 ) ,H ( 14) [ ibid .

]

isotropic value B=0.0 for remaining H's.

Scattering factors

F"\ 0° , C° , H° [3.3.1A]

Scale factor

(integrated intensities) 3.465 x 10*

Reference

Young, D.W., P.Tollin, and H.H. Sutherland

(1968) . The crystal structure of 4-Acetyl-2 '-fluorobiphenyl. Acta Cryst. B24,

161-167.

Calculated Pattern (Peak heights)

d (A)

A = 1. 54056 A

1?.?7 C

J 1 0 0 7.2 0 £.£2 5 0 n 7 13.35

14 2

n 0 14.42

b.Ol 5

_ -> 0 2 14.7 2 5. 7 1 1 1 15.25

D. 35 9 -1 1 1 15.55

4 . 38 7 0 2 1 7 . 7 S 4.&3 S 1 -1 1 7 19.14

SO 4 -2 1 1 19.77

4 . U& 6 -3 2 19.6?

. 44 G 0 1 2 20 .00

4.26 f. 2 1 0 70.74

4.10 8 3 u u 21 .58

3.828 3 1 1 2 23.2?

3 . S 3 3 7 0 1 7 24 .OP.

3 . C 5 S IGO 0 4 74.24

3.527 -1 0 4 24 .5 2 3.501 _ 7

1 1 24.70

3.581 8 -3 1 2 24.8 4

3 . S 5 0 1 5 1 3 25 .05

Calculated Pattern (Peak heights)

/

A = 1.54056 A

3.419 3 -4 n 2 26 .04

3.129 3 1 1 3 28 .50

3.099 7 5 _ 1 1

14 28 .73

3.070 14 4

n 29.05

3.009 J _ n 14 29.55

2. 965 25 -3 1 4 + 30 . 1 7 2.910 2 -4 1 1 30.7 0

O 0 Q 7 -i. • C 3) / 1 1 ' 1 U + 3 0.84

9 U. U iL

if. • OO^ 5 — 4 1 30.98

I i K

-p 32.34

2.735 ^ -2 2 1 32.70

2.730 2 -5 7 32.78

2 . b 6 S c — 4 \ 4 + 2.547 c ) J J . 0 *^ 2 » bC 5 1 1

?. 595 3 - 5 4 34 .5 2 2.58 3 1 -1 1 5 34 .70

2.490 ?

_ z 1 35 .04

2.473 1 -5 1 7 + 35 .30

2.45 7 s 5 0 35.54

2.439 1 -4 1 5 35.6?

2.423 1 0 1 c 37.0 3 2.412 3 3 ? 0 37.24

2.309 1 3 1 7 38.98

2.772 4

7 2 1 39 .5 4

2. 74 9 1 -4 2 7 40.06

2 . 20 9 1 0 c 40.82

2.111 1 1 2 4? .6 0 2.2 01 1 n

1 1 43.02

2 . G 7 5 1 1 2 4 43.52

7.055 1 -5 1 5 4 3.95

2.030 3

c 0 44.5 0 7.009 -» — 5 2 3 4 5.10

I . .Or ? ' 0 2 5 4 5.74

1 Q c; r

i . ^ D o 4

— 14 7 45.38

1.945 1 -7 0 4 4 5.54

1.936 1 5 1 45.88

^X . QT 11 MV 1 -7 2 47.34

1.893 1 3 0 4S .02

1.847 1 -4 <- f 49.30

1.840 1 2 3 1 49.50

1.791 3 1 £ + 50 .9 5

1 . 762 1 - 5 1 P. 51.6 4 1.758 7

"? 3 2 51.95

1.723 2 -3 2 7 53.12

1.711 2

1 8 + 33.50

1.540 1

1 3 4 55 .0 7
4-Acetyl-2' -fluorobiphenyl, Cu HuOF (monoclinic) - continued

Calculated Pattern (Integrated)

d (A) / ^ C( y A = 1.54056 A

12.26 4 1 0 0 7.19

c.. 63 44 0 2 13.35

5. I'* 1 3 2 0 0 14.4 1 6.C2 5 -2 0 2 14.7 1 5 . 1*1+ 68 n 1 1 16.27

O.J/ LI i o . 4 ^ 5.35 6 -1 1 1 16.55

99 5 1 0 2 17.76

4.53 51 -

1

1 2 19.15

4.50 3 -2 1 1 19.77

/J ;i o c3 _ 3

nu / 19.8?

"4 . 1*4 6 n 1 2 2 0.00

4.28 6 2 1 0 20.7 3 4.09 9 3 a 0 21.5 9 3. 827 3 1 1 2 23.2?

3.594 6 9 1 3 ? 4 .07

3.670 100 -2 0 4 24.23

3. b2o 3 -1 0 4 2 4.53

3.601 3 -3 1 1 24 .70

3.582 7 _ 7

1 ? 24 .8 4

3.551 1 7 0 1 3 25.05

3.421 3 -4 0 2 26.0 3 3.129 3 1 1 ?8.6 1 3.099 3D -1 1 4 28 .7 S 3.071 3 4 0 0 29.05

3.009 1 - 4 3 4 29.6b

2.986 1 n 2 C 2 9.30

2. 968 1 -4 1 2 30.03

2. 96 5 2 7 J 1 4 30.1 2 2.953 5 3 n 2 30.2 7

2. 910 1 -4 1 1 3 0.70

2.898 5 -1 2 1 30. S 3 2.897 7 G 1 4 30.8 4 2.894 1 1 0 4 30.8 7 2.663 5 -4 1 3 30.9?

2. 76 3 1 -1 2 2 32.35

2.73b 2 2 1 32.70

2.729 1 -5 0 2 32 .79

2.687 1 -4 1 4 33.3 2 2.685 1 2 2 0 33.34

Calculated Pattern (Integrated)

d (A) / hkl O A = 1.54056 A

2.647 4 \1 cO 3 3.83

2.645 2 3 1 2 33.8 7

2 .604 3 1 1 4 34.4 1 2.596 7 - 5 4 ?4 . 5 2 2.583 1 -1 1 c 34 .7 0 2.490 2

- 7 2 1 36.04

2.474 1 0 2

7 35.29

2.472 1 — s 1 7 36 .3 2 2.457 5

c. 0 G 36.5 4 2.439 1 1 5 36.8 1 2.423 1 n.J 1X CJ

7 7 '\ D J f . J O 2.412 4 3 2 0 37.24

2. 308 1 7 1 3 38.9 9 2. 272 4 3 2 1 39.6 4 2. 24 9 1 -4 2 2 40.05

2.209 1 G 6 40.6 2 2.111 2 — r> 1 2 42.80

2.101 1 5 1 1 43.0 1 2.078 2 1 2 4 43 1 2.058 1 _ c

1 6 43.96

2. 330 4 5 0 2 44.59

2.009 3 _ c 2 3 45.10

1.982 2 0 2 5 45.74

1 . 956 4 -4 1 7 45.38

1 . 94 6 1 -7 4 46.54

1 O 7 "7 1 6 1 C 46.87

1.919 2 -7 0 2 47.3 4 1.893 1 2 3 C 48.01

1 . a47 1 -4 2 6^ 49.3 0 1.843 1 2 3 1 49.5 1 1.792 7

I 5 b LI . r u 1.791 1 4 1 4 5C.95

1.790 1

7 0 50.97

1 . 762 2 -3 1 6 51.8 4

1 . 753 2 2 3 2 51.56

1 . 72 3 2 -3 2 7 53.13

1.712 2 -5 1 6 5 3.49

1.710 1 -2 2 7 5 3 . 3

1 . 64 0 1 1 3 4 56.0 3
{-Alanine, C3H7O2N (orthorhombic)

Structure

Orthorhombic, P2i 2^ 2i (19), Z=4 [Simpson

and Marsh, 1966]

Lattice parameters

a=6.032±0.001, b=12 . 343±0 . 001, c=5.784±

O.OOIA [ibid.]

Density

(calculated) 1.3 74 g/cm° [ibid.]

Thermal parameters

Anisotropic for carbon, oxygen, and nitrogen. Isotropic for hydrogen, [ibid,]

Polymorphism

The d_ form has the same powder pattern

given here, but the d^ form has a different orthorhombic structure and powder

pattern, [ibid.]

Scattering factors

N° , 0° , and C° [Berghuis et al.,1955]

H° [McWeeny, 1951]

Scale factor

(integrated intensities) 1.251 x 10*

Additional patterns

1. PDF 5-0306 [Institute of Physics, University College, Cardiff]

2. PDF 11-993 [P. Cherin, Polytechnic Inst,

of Brooklyn, N.Y., 1959]

Reference

Berghuis, J., IJ. M. Haanapel, M. Potters,

B.O. Loopstra, C.H. MacGillavry, and A.

L. Veenendahl (1955) . New calculations

of atomic scattering factors, Acta Cryst.

8, 478-483

McWeeny, R. (1951) . X-ray scattering by aggregates of bonded atoms. I. Analytical

approximations in single-atom scattering

Acta Cryst. 4, 513-519.

Simpson, H.J. and R.E. Marsh (1966). The

crystal structure of i-alanine. Acta

Cryst. 20, 550-555.

Calculated Pattern (Peak heights)

d (A) / hkl ) A = 1.54056

R .] 71 n ? 0 14.31*

s ?n 1 1 1 1 0 1^.34

? ? 0 1 1 1 f..92

10 0 1 7 n 20. sa

4 .? 19 n 7 1 7 1.04

^ .qss 1 1 1 2 2.1+6

1 ? 1 2 S . 7 4 7 1 3 n 2F,. 20

F, n 3 1 2 f. . S f

.

.nss ? n n U n 2 8.92

1 1 -Is

1 30.48

1 0 n 0 ? 3 0. 90

? .fl IS "? 0 1 7 3 1 . 7&

? .7US 9 1

t| 0 32. 5fi ? .7 09 9 ? 2 n 33-04

? .ft n« 1 F I 0 7 34 . 3f, ? . ^ 8 ? 1 1 4 1 3F. . 1 F ? .4 5^ 7 ? ? 1 3F . (^0 ? .a -^i? 7 7 3 0 3 f . 9 2

? .i* n"? S 1 ? 7 37.40

? .?fl5 1 1 1 0 39.40

? . ? 4? ? 3 1 4 0. 18

? ^2^ 1 1 3 7 4 0. 94

? .1 ?S 3 ? 1 S 1 4?. SO

? .nsfin ? ? 1 7 4 3. 9f;

? . n ?G s 1 7 14 1 4 4.82

1 .9 91 9 1 U 7 4 S . SO

1 .977 1 ? ? 7 u S . 86

1 .9 n 1 n 1 4 6.84

1 .p 77 ?, ? n s 2 + 48 .UU

1 .8 138 ? ? 5 1 + S 0. 26

1 .7 ?4 S 1 3 1 S 3 .06

1 .F.99& ? ? 0 0 S 3 . 90

1 .6 sa f, 1 3 i* 0 S4 . 42

1 .f."?SU 1 n 14 3 S6 .20

1 .ft?u ? 1 1 7 1 S6.62

1 .S71 1 1 ? ? 3 s a . 72

A

93
{-Alanine, C3H7O2N (orthorhombic) - continued

Calculated Pattern (Integrated)

rl /A \ a (A) r

i nRl zec)

A = 1.54056 A

f> .1 77 U n 7 n 1 U. 314 5 .14 IS 1 n 1 1 0 1 F.. 34

S . ? '^7 7 1 n 1 1 1 f>. 91

it . ] « 10 n 1 7 n 7 n.

4 .? ?n 3 n 7 1 7 1.03

? .9 s'; K 1 1 1 7 7. 4f;

1 7 1 7 71

. ' 93 7 1 n 7e>. 7n

F. n 1 7 f., 67

? .n 7 7 n a 0 7 8. 9]

7 . s -^o 1 s 1 1 3 0. 48

? .f, 9? 1 1 n n 2 3 n. gq

? . A If, U n 1 7 3 1 . 7S

7 .7 U7 1 n 1 0 3 7.57

? ,7 in 1 n 7 7 0 3 3.03

? .fi 19 n 7 7 34. 71

? .fi 08 1 7 1 n 7 3u. 3r, 7 81 1 u 1 3 f>. 1 7 7 7 1 3 f.. S9

7 n 3 97

? ,u n? 1 7 2 3 7.41

? .? fiu 7 1 1 n 3 9.41

? .?^? ? 7 1 4 0.18

? .?n? f, 1 1 ? 7 4 0, 94

? .1 ?u 9 1 s 1 4 7. SI

? . 1 1 n 1 n (4 2 4 7.87

? .n Sft 7 7 1 7 4 3. 9h

7.0 70 9 1 7 1 4 4.81

1 .9918 1 7 4 6.50

1 .q 77 U 7 7 7 4 S. 8S

1 ,9 '^8 7 n f; ] 4 f.. 8 3

1 .P 99 7 1 n 1 4 7. f f.

1 ,8 77 F, 1 n 5 7 4 8.44

1 .P 77 1 1 1 1 4 8.45

1 .8 1& S 1 1 1 3 S 0. 18

1 .8 1 9 7 5 1 5 0.

1 .7f,n 7 1 7 3 5 1 . 90

1 .7 7U ^ 3 1 5 3.07

1 .P.SS') 7 n =^ 3. 90

1 .C 8U f> n 5 4.47

1 .P. "?5 1 n u 3 5 f,. 21

1 .<^?U3 1 7 1 5f.. f^?

1 ."^ 7n 9 7

? 3 8 . 7 7

1 . S 1 a 7 3 3 R 1 . 30

1 .787f ? 6 7 7 3.49

94
Ammonium Acetate, NH4-CH3C02 (monoclinic)

Structure

Monoclinic, P2i /c (14), Z=4 [Nahringbauer, 1967]

Lattice parameters

a=4.787±0.001, b=7 . 742±0 , 001 , c=12.015±

0.004A, 8=100.76+0.02° [ibid.]

Density

(calculated) 1.169 g/cm^ [ibid.]

Thermal parameters

Isotropic

H 7.0 [ibido]

0(1) 4.20 N 3.66 C(l) 3.49

0(2) 4.28 C(2) 5.41

Atomic positions

The parameters used were those derived

from data around the a-axis. [ibid.]

Scattering factors

H° , C% N° , 0° [3 .3 .lA]

Scale factor

(integrated intensities) 0.3776 x 10*

Reference

Nahringbauer , I . (1967 ) . Hydrogen bond studies. XIV. The crystal structure of am- monium acetate. Acta Cryst. 23, 956-965.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

7 fl 0 1 1 13.68

s .qni 3 n 0 7 1 s.oo

<* .6 91 6 5 0 1 7 1 8 . 90

U .066 10 0 - 1 0 7 7 1 . « .n 1

9

9 U 1 1 n + 77.10

% .°. 70 9U 0 ? n 7?. 96

"? .67S 1 1* 0 7 1 7 4 . 1 P, 3 .6 70 3 3 1 1 1 7U . SO

3 .S99 1 9 -

1

1 ? 74.77

3 .S06 1 n 1 3 7S . 3ft 3.383 fl 1 0 7 76.37

3 .736 9 n ? 7 7 7.su

3 .099 7 5 1 1 7 7 H . 78

3 .066 ? 9 - 1 1 3 7 9.10

? .987 6 - 1 ? 1 79. 9U

Calculated Pattern (Peak heights)

d (A) / hkl ) A = J. 54056 A

7.951 8 0 4 3(1-76

y a n 7 4 6 — 1 / 3 1. 90

?.7sa 2 7 n 1 4 + 3 7. 44

2 .741 4 -

1

0 4 3 2-64

? .6 11 a 1 1 3 34-3?

? .583 3 - 1 1 4 34 . 70

^ • n <rn 7 -

1

2 3 3 5-48

7 .521 1 7 n 3 1 35-58

7.365 2 0 3 7 38-n?

7.3 5? 3 2 0 0 38.24

7.340 7 - 2 0 7 38.44

X . 5 1 5 3 1 0 4 3 8.90

7 .786 7 - 2 1 1 39. 38

2 .762 a 1 3 0 3 9.87

2 .7 55 6 1 2 3 39. 94

7 .750 6 2 1 0 4 0.04

7 • 7 9 1 9 - 2 1 7 + 4 0.74

2 .2 16 5 1 1 4 40.68

2 .1 86 7 1 3 1 4 1.26

2 .1 79 6 - 1 5 7 4 1.40

2.141 1 2 1 1 4 2.18

2.042 6 - 1 3 3 4 4.32

2 .0 36 6 - 2 2 1 44.46

1 .987 3 7 1 7 + 4S .6?

1 .967 3 n n fc + 46.10

1 .949 1 - 1 0 6 4 6.56

1 0 3 4 4 6.72

1.9 18 3 - 2 2 3 4 7.36

3 .9103 1 0 4 1 4 7.56

1 .9065 7 n 1 6 4 7.66

1 .8 90 1 8 - 1 1 6 + 4 8-10

1 .8 79 1 7

- 1 3 4 4 fa - 40

1 .839 7 1 0 4 7 49.57

1 .799 8 7 - 2 2 4 50-68

1 .7 89 9 ' 1 1 4 0 50-98

1 .7 54 0 4 1 7 5 + 57-10

1 .747 8 7 - 1 4 7 57-30

1 .7 3 3 6 3 - 2 3 2 52-76

1.6915 1 2 0 4 5 4.18

1 .6 86 3 7 7 3 1 54.36

1 .6 74 9 1 - 1 4 3 54.76

1 .667 1 1 - 7 7 5 5S.n4

1 .5495 1 - 1 2 7 59.62

1 .545 7 1 0 7 7 5 9. 78

1 .5 35 5 1 0 5 1 60. 77

1 .4 94 3 1 7 4 0 67. 06

1.4 78 0 7 -3 1 4 67.87

1 .4 55 6 1 - 7 4 3 6 3 . 90

1 .4 495 7 3 0 7 64 . 70

95
Ammonium Acetate, NH4-CH3C02 (monoclinic) - continued

Calculated Pattern (Integrated)

fl /A) / ml 2er>

A = 1.54056

6 .14 74 2 R n 1 1 \ 3.P7

5.90? 2 n 0 2 1 s. nn

U .f, 9U n 1 2 1 ft ft <^ 4 . n (i 7 inn - 1 0 2 1 • o 4

4 .n 19 1

1i n 7 7 in

4 .0 ns - 1 1 1 18

1 .P 71 4 7 n 2 n :>

3 • 7 B

1 ii 1 4 0 2 1 ^ 7 1 1 1 3 • B no

11 / 7 U « 7 1

3 08 1 0 1 3 ? 37 3.383 9 1 0 2 3?

3 . ? 37 1

J nu 0 2 ?

3 , 1 no / o 1 1 2 fiO 7 0 # f O

3 . n S7 7 7 I 1 3 " • {J V

? .9 83 7 - 1 2 1 29. 93

? .9 SI 9 n n 14 3 0. 7f, ? . 8 1 9 2 1 2 1 3 1.72

? . ?, 04 5 U -

1

2 2 3 1.89

? . 7 59 1 2 n 2 3 3 2.47

? .7 57 1 5 n 1 1+ 3 2. 44

2 .7i»l 7 -

1

0 3 2. f,S ? 11 1 D 1 1 3 3 4,3?

2.5 83 14 -

1

1 4 3 4. fi9 2 . S ?9 -

1

2 3 3 5.47

2 .5 21 1 7 n 3 I 3 5. 58

2 .3gU 7 n 3 7 3 8.02

2 . 3 SI 3 2 0 0 3 8.24

2 . 3 i*n ? - 2 0 7 3 8.44

2.313 3 1 n U 3 8,91

2.287 2 - 2 1 1 7 G 7 7 2.26? 1 n 1 3 0 39, 81

2 .2 55 1 2 3 3 9, 95

2 .2 SO 1* 2 1 n 4 0. 04

2 .2 UO 2 3 - ? 1 7 4 0. 23

2.2 37 3 - 1 2 4 4 0. 79

? . ' 15 5 1 1 4 4 0. e.3 2 . 1 flS 8 1 3 1 4 1.27

2 .1 79 S - 1 3 7 4 1.40

2 .1 (*1 7 2 1 1 4 2.17

A

Calculated Pattern (Integrated)

o a (A.)

jr 1 UK I A = 1.54056 A

2 .047 8 - 1 3 3 4 4.3?

2 .0 3f; 4 - 2 2 1 4 4.47

1 . 9 87 3 2 1 ? 4 . 5 1

1 .9 85 7 1 ? 4 4 5.66

1.9 67 ? 0 0 6 4 6.10

1 .9f,7 1 - 2 1 4 4 6.12

1 .949 1 - 1 0 6 4 6.56

^ o II 7 J . T 4 S 1 n 7 4

1 Q 1 D 4 •Jc 7 li 7 7 C 4 / . J o

1 .9100 1 0 4 1 4 7,57

1 .9 OR 7 1 0 1 6 4 7. 66

1 .8 90 1 7 - 1 1 4 8. 10

1 . R 83 3 5 1 3 3 4 8. 12

1 .8 78 8 7 - 1 3 4 4 8,41

1 .8391 1 0 4 2 4 9.52

1 . 8 00 1 3 - 2 2 4 5 0.67

1 .7 89 8 1 1 4 0 50. 98

1 .7 54 1 4 1 2 5 5 2. 10

1 .7538 1 0 2 5 2.11

1 .747 f, 7 - 1 4 2 5 2.30

1 .7 334 4 - 2 3 2 5 2. 77

1 .691 5 1 2 0 4 54.18

1 .5 R& 4 3 2 3 1 54. 36

1 .f. 74 7 1 - 1 4 3 5 4.77

1 .5 &7 2 2 — 2 2 5 5 5.03

1 .6 32 S 1 - 2 1 56, 31

1 .5 494 1 - 1 7 7 5 9, 62

1 .545 9 1 0 7 7 5 9.77

1 .5 15 3 1 0 5 1 6 0, 23

1 .4 94 4 1 2 4 0 62, 06

1 .4 78 1 3 - 3 1 4 6 7, 82

1 .4 55 S 1 - 2 4 3 6 3,91

1 .4 494 1 3 0 7 64.21

1 .4 0] 9 1 - 2 4 4 6 6. 66

1 .3 79 8 1 1 4 5 6 7. 87

1 .2714 1 n 4 7 7 4.58

1 .1437 1 2 1 a 8 4,68

96
Ammonium Yttrium Oxalate Hydrate, NH4Y(C204)2-H20 (monoclinic)

Structure

Monoclinic, P2/n (13), Z=2 [McDonald and

Spink, 1967]

Lattice parameters

a=9. 18+0.01, b=6.09±0.01, c=7 , 89±0 , Oil,

3=90.2±0,1° [ibido]

Density

(calculated) 2.27 g/cm= [ibid.]

Thermal parameters

Anisotropic [ibid.]

Scattering factors

n" , 0°, C'' [Berghuis et al., 1955]

Y° [3. 3. IB]

Scale factor

(integrated intensities) 3.049 x 10*

Additional patterns

1. PDF card 19-1441 [Barrett et al.,1964]

Reference

Barrett, M. F. , T.R.R. McDonald, and N.E.Topp

(1964) . Double ammonium oxalates of the rare earths and yttrium, J. Inorg. Nucl.

Chem. 26, 931-936.

Berghuis, J., IJ. M. Haanapel, M. Potters,

B.O. Loopstra, C.H. MacGillavry, and A.

L. Veenendaal (1955). New. calculations

of atomic scattering factors, Acta Cryst.

8, 478-483.

McDonald, T.R.R. and J.M. Spink(1967). The

crystal structure of a double oxalate of

yttrium and ammonium, NH4 Y (CSO4 ) s 'HaO

,

Acta Cryst. 23, 944-949.

Calculated Pattern (Peak heights)

d (A) / hkl 0 A = 1.54056 A

F. . n q ion n 1 0 1 4 .SI* s .9 7 9 1 p 1 + 14. a?

s .ns \ fi 1 1 n 1 7.t4fi U .8 ? 1 7 n 1 1 18.40

« 9 7 0 1 9. ^7

14 .? e, a - 1 1 1 + 70.87

1 .94 n n ? 77.57

1 ."^ ? 1 F. 1 1 7f, . 8?

1 fl -

1

1 ? 78. F?

? .nn 9 - ? (J 7 79. 80

? .9

9

1 4 7 n 7 7 9.88

? .8

9

1 ? n ^n.97

2 .flR 7 - ^ n 1 ^ 1 . ? .8 S n 1 ^ 1 . 3f. ? . 8 4 S n ? 1 1 . 4f;

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

7.7-? 7 1 0 3 7.77

7.77 1 - 1 2 1 37. 9F

? .fi 9 7 -2 1 7 3 3.30

7 .(^e 4 7 1 7 33.38

7 .sg F - 3 1 1 7 4 . F F

7 .S 8 14 34.74

7 .S4 F 7 7 0 35.34

7 .S 3 7 - 1 G 3 35.44

? .S^ 5 1 0 3 35.50

7.4 14 1 4 7 7 1 + 37.77

7.^33 1

•J 3 & . 5 F

7 .?9S 5 U 0 0 39.7?

? .744 9 3 1 7 4 0. 1 F ? .1 58 F 3 2 0 4 1.87

7.147 3 4 1 0 4 7. 04

? .1 40 1 0 _ ^ 14 4 2.70

? .1 34 7 7 7 7 4 2.37

7 .083 3 - 3 2 1 4 3.40

7 .071 4 4 1 1 + 4 3.F8

2 .0 30 4 n 3 0 44 .FO

1 .998 1 _ Q 4 5 . 3fi

1 .9 90 5 0 2 3 + 45.54

1 .9 87 F - 4 0 7 45 .F7

1 .981 4 4 n 7 4 5 . 7F

1 .9 77 3 0 n 4 4 5.98

1 .9 fi7 3 n 3 1 F . 1 7

1 .944 1 1 2: 4 F. . F a

1 .977 7 1 1 + 4 7. 74 1.89? F 3 7 7 + 4 8 . OF

1 .8 7f^ 7 n 1 4 4 8.48

1 .840 1 -

1

1 4 49.50

1 .8 33 7 4 2 n 4 9.70

1 .878 5 - 2 7 3 4 9.84

1 .8 14 7 - 2 0 4 50.74

1 .807 F 7 3 1 + 50. 4F

1 . 7 89 - s Q 1 5 1 .00

1 .7 85 4 4 7 1 + 51.14

1 .771 5 1 3 7 +

5 1 . 5 F

1 .735 1 7 1 4 57.77

1.7 17 7 - 5 1 1 5 3.37

1 7 1 £1 J

c, 11

11 5 3.40

1 .P.91 3 3 3 0 54.18

1 .t;F,i 1 u 1 3 55. 7F

1 .ft 30 1 - 1 7 4 5F . 40

1 .f.07 7 0 3 7 + 57.78

1 .'^ 5R 1 - 3 3 7 59. 3F

1 .554 1 1 n 5 59. U7 1.518 1 - 7 3 3 F 1 . 00

1 .5 If, 1 7 3 3 F 1 . 08

1 .5 08 1 - 5 0 3 F 1 . 44

1 .50f; 1 - I* 7 3 F 1 . 54
Ammonium Yttrium Oxalate Hydrate, NH4Y(C204) 2-H20 (monoclinic) - continued

alculated Pattern (Integrated) Calculated Pattern (Integrated)

d (A) I hkl 2d(°)o d M) / hkl 26(°)

A = 1.54056 A A = 1.54056 A 6.09 10 0 n 1 0 1 4.'^-? 1 .981 3 4 0 2 4 5. 77 5.9 9 5 8 -

1

0 1 14.77 1 .9 72 4 0 0 4 4 5.97

5.9 7 6 ? 1 0 1 1 4. 8? 1 .9 66 7 n 3 1 4 6.13

S.07 1 7 1 1 0 1 7. 46 1 .944 7 1 2 3 4 6. 68

4 .« ? 20 0 1 1 1 8. 39 1 .9 23 1 - 1 3 1 4 7. 73

.5 9 3 7 0 1 9. 3? 1 .922 7 1 3 1 4 7. 75

.? 7

"5 O c K - 1

\

1 7 0.78 1 .8 98 1 - 3 1 4 7.88

. ? 5 2 3 1 1 70. 81 1 .896 7 - 3 2 ? 4 7. 95 3.94 2 0 2 2 2.5? 1 .8 93 7 3 1 3 4 8.03

3 .3? 2 0 2 1 1 26.83 1 .892 6 3 ? ? 4 8. 06

3.1? 2 3 - 1 1 ? 28.61 1 .889 7 - 4 1 7 4 8. 14 3.0 0 1 0 - 2 0 7 7 9.79 1 .8 77 7 0 1 4 4 8.47

? .9 9 1 5 2 0 7 7 9. 69 1 .840 7 - 1 1 4 4 9. 51

? .a 9 4 1 2 a 3 0. 91 1 .833 1 4 2 0 4 9, 71 2.86 3 - 3 0 1 3 1. 29 1 .8 28 7 - 2 2 3 4 9. 85

2.35 7 3 0 1 3 1. 37 1 .3 15 3 - 2 0 4 5 0. 74

2 .8 U 5 0 2 1 3 1.47 1 .3 10 3 2 0 4 5 0.37

2.73 3 3 1 0 3 2.7^ 1 .8 08 4 - 2 3 1 5 0.44

2 .7 1 1 - 1 ? 1 3 2. 97 1 .8 07 5 2 3 1 5 0.47

2 .S 9 ? - ? 1 7 3 3. 29 1 .7 90 5 - 5 0 1 5 0. 99

2.68 4 ? 1 ? 3 3. 39 1 .787 1 5 0 1 5 1. 07

2.5 9 7 - 3 1 1 3 4.66 1 .786 7 - 4 2 1 5 1.09

2.5 8 1 3 1 1 34. 73 1 .7 84 4 2 1 5 1.16

2 .54 8 7 2 n 3 5. 34 1 .772 5 - 1 3 7 5 1.54

2.5 3 4 - 1 0 3 3 5. 44 1.7 71 5 1 3 7 5 1.58

2.5 3 3 1 0 3 5.51 1 .7 35 1 2 1 4 52. 72

2 1 7 4 - 7 2 1 3 7.17 1.7 17 2 - s 1 1 5 3.31

2.414 1 0 1 3 7.71 1.7 15 1 5 1 1 5 3. 39

2 .4 14 1 5 2 2 1 37.21 1 .692 4 3 3 0 54.18

2 .4 10 3 n 2 7 3 7. 27 1 .679 1 2 3 7 5 4.62

7 . 3 37 ? - 1 1 3 3 8.49 1 .661 1 4 1 3 5 5. 27

? .3 33 6 1 1 3 8.55 1 .6 -^0 1 - 1 2 4 5 6.40

2.333 1 9

- - 1 2 ? 3 8. 56 1 .6 28 1 1 2 4 5 6.46

2 .330 3 1 2 ? 3 8. 61 1 .6 08 1 - 5 1 7 5 7. 26

2 .? 95 6 4 0 0 3 9. 7? 1 .607 0 3 5 7. 28

2 .2 51 1 - 3 1 7 4 0. 03 1 .572 1 5 2 0 5 8.67

2 .244 1 2 3 1 7 4 0.15 1 .5 56 1 - 3 3 7 5 9.35

2 .1 58 8 3 2 0 4 1.87 1 .5 54 1 1 0 5 59.42

2.148 7 4 1 0 4 7.04 1.5 18 1 - ? 3 6 1. no

? .1 40 1 3 - 2 1 4 2. ?0 1 .5 16 1 2 3 3 6 1. 09

2 .1 36 2 -2 2 7 4 2. 28 1 .'^ns 1 - 5 0 T 6 1.44

2 .1 32 2 2 2 7 4 2. 36 1 .5 06 1 - 4 2 6 1.54

2 .0 83 4 - 3 2 1 4 3.40 1.5 03 1 5 0 3 6 1.65

2 .0 74 7 - 4 1 1 4 3.61 1 .502 1 4 2 3 6 1.7?

2 .0 70 4 4 1 1 4 3.68 1 .4 94 1 - 4 3 1 6 7. 09

2 .0 30 5 n 3 0 4 4.60 1 .4 92 1 4 3 1 62. 15

1 .9 98 1 - 3 0 3 4 5.35 1 .4.76 1 - 1 4 1 6 2. 93 1.9 91 3 3 0 4 5. 52 1 .4 75 1 1 4 1 6 7. 95

1 .990 n ? 4 5.54 1 .4 64 1 - 5 1 3 6 3. 50

1 .987 6 - 4 0 2 4 5.62 1 .4 6? 1 - 5 2 7 6 3. 58

98
(-Ascorbic Acid, C^HgOg (monoclinic)

Structure

Monoclinic, P2i (4), Z=4, [Hvoslef , 1968]

Lattice parameters

a=l7.300±,008,b=6.3 53±.003 ,c=6.411±,003A

P=102°ll '±08 (published value, a = 17 . 299)

[ ibid .

]

Density

(calculated) 1,699 g/cm^ [ibid.]

Thermal parameters

IsotropictO (1) 1.94;0(2) 1.70;O(3) 1.85;

0(4) 1.85;0(5) 2.04;O(6) 2 . 3 8 ;0 ( 1) * 1 . 98

;

O (2)*1.77;0 (3)*2.16;0 (4)*1.55;0 (5)*1.80;

O (6)*1.92;C(1) 1.51;C(2) 1,37;C(3) 1.41;

C(4) 1.59;C(5) 1.60;C(6) 1 . 96 ;C ( 1

) * 1 , 45

;

C(2)*1.53 ;C (3)*1.62;C (4)*1.56;C (5)*1.57;

C (6)* 1.72; Hydrogen parameters as given

[ibid.] for the Stewart, Davidson, and

:Simpson form factors.

Scattering factors

C°, 0° [3.3.1A]

H° [Stewart, Davidson, and Simpson, 1965]

Scale factor

(integrated intensities) 1.773 x 10*

Additional patterns

1. PDF card 4-0308 [Inst, of Physics ,Univ

.

College, Cardiff]

Reference

Hvoslef, J. (1968). The crystal structure

of -L-ascorbic acid, "vitamin C". I. The

x-ray analysis. Acta Cryst. B24, 23-35.

Stewart, R.F., E.R.Davidson, and W.T.Simpson (1965). Coherent x-ray scattering

for the hydrogen atom in the hydrogen

molecule, J. Chem. Phys . 42, 3175-3187.

Calculated Pattern (Peak heights)

d(A) / ^ u ( / A = 1.54056 A

8. as "O 2 0 0 10. '46 6.32 8 -

1

Q 1«4 .00

6.27 It* 0 0 1 1«4.12

5.63 17 -2 0 1 15.72

5.51 1 5 1 0 1 16 .08

5.08 "O 2 1

1 7.146

t . 80 — 1 19.80

'.'462 68 0 } J 19.68

'4.215 18 -2 1 1 21.06

< .160 7 1 1 1 21.3'4

3.786 12 -3 23. "48

x 7 ? n 1 2 23.90

3.520 38 1 25-28

3.329 15 1 1 26.76

3.281 10 -5 0 1 27.16

3.20'* 6 -1 0 2 + 27.82

3.177 100 n 2 0 28.06

3 .023 8 -3 0 2 29.52

2.972 &t 2 2 0 + 30.0*4 2.911* 1 -5 1 1 30.66

2.861 2 -1 1 2 31 .2*4 2.838 2 - \ 2 1 31.50

2.832 2 0 2 1 31.56

2.819 1 6 0 0 31.72

2.801 3 -6 0 1 31.92

2.768 1 -2 2 1 32.32

^ . f D X 2 1 c. 32.52

2.730 2 -3 1 2 32 .78

2.692 5 1 1 2 33.26

2.635 3 -3 2 1 314 .00

2.612 2 2 2 1

3'« .30

<L • D O O 1 0 un c. 3»4 .6 6 2.576 1 0 6 1 0 314.80 2.563 1» -6 1 1 3*4 .98

2.539 8 "4 2 0 35 .32

2.523 22 3 0 2 35.56

\ 3

->c

11 36.82

2.433 2 -7 1 3d .92

2. 395 1 0 -5 1 2 37.52

2.272 3 -7 1 1 39.614

2.256 3 -1 2 2 39.92

2.236 9 6 1 1 140. 30

2.169 1 1 1 2 2 14 1 .60

2.136 3 -2 0 3 "42.28

2. 109 7 7 0 1 + 142 .814

2. 103 5 -6 c 1 142.98 2.089 5 0 2 143.28

2 .05U i» 2 3 0 1414.014 2.032 2 -7 1 2 1414 .56

2.018 2 -1 1 3 1414 .88

99
{-Ascorbic Acid, CcHoOg (monoclinic) - continued

Calculated Pattern (Peak heights)

rla /A \ (A.)

T1 hbl ILK t A = 1.54056 A

2.005 5 8 1 0 t5. 18

2 .002 9 -3 1 3 + <45.26

1.975 6 3 2 2 45.90

1.953 1 1 3 46 . <4 6 1.93? 2 -7 2 1 47.00

1 .893 2 U 3 0 48.02

1 .886 2 8 0 1 + 48.22

1 .879 2 -6 0 3 48.4 0 1.851 1 2 1 3 49.18

1 .808 1 6 1 1 50.44

1 .802 1 -6 1 3 50.62

1 . 7ab 1 -9 0 2 51 . 10

1 . 778 3 -7 2 2 51.36

1 . 772 ? ~2 2 3 51.52

1 . 7f>'4 1 3 1 3 51.78

1.757 1 7 2 1 52.00

1 .7HS 1 0 2 3 52.38

1 .593 2 6 3 0 54 . 1 4 1.689 3 -6 3 1 54 .26

1.681 1 7 1 2 54 .54

1 .639 1 -5 3 2 56.08

1 .6314 2 1 n 1 D 56.24

1.588 3 0 t 0 58 .02

1 .58*4 3 6 3 1 58.18

1.582 ? - U 0 i| 58.28

1 .561 4 2 0 59.14

1.557 3 -9 2 2 59.30

1.535 -I* 1 14 60.24

1.501 9 2 1 61.74

1 .'9'* -3 3 3 62 .06

i.^m 9 1 2 64.62

1 .'*37 -10 1 3 64.82

1 .uog -3 2 3 + 66 . 30

1 .UCl 1 <* 2 66.72

1.395 10 ? 1 67.04

100
{-Ascorbic Acid, CgHgOg (monoclinic) - continued

Calculated Pattern (Integrated)

d (A) / hkl

X = 1.54056 A

8.46 29 2 0 0 10.45

6.33 6 - 1 0 15.99

6.27 10 0 0 14.12

5.6>« 1 3 -2 0 15.71

5.51 12 1 0 J 16.07

5.08 35 2 17.4 5 '«.i«83 52 -1 I 19.79

4. 461 46 0 1 1 19.88

4.216 1 5 -2 21.06

4.162 6 1 J 21.33

3.786 1

1

-3 1 1 23.48

3.722 1 2 1 1 23.89

3 . 520 36 4 1 25.28

3.329 1 4 -4 26.76

3 .280 9 -5 J 27.17

3.205 1 4 0 1 27.81

3.204 2 -1 0 2 27.82

3 . 176 100 0 2 0 28.07

3.023 7 -3 0 2 29.53

2.974 5 1 2 2 0 30.0 5 2.971 19 1 0 2 30.06

2.914 1 -5 1 1 3 0.65

2.861 2 -

1

1 2 31.24

2.839 1 -

1

2 1 31.4 9 2.833 1 0 2 1 31.55

2.818 1 6 0 0 31.72

2.801 2 -6 0 1 31.92

2.767 1 -2 2 1 32.32

2.752 2 1 2 1 32.5 1 2 .730 2 - 3 1 2 32.78

2.691 5 1 1 2 33.27

2.634 3 -3 2 1 34.00

2.612 2 2 1 34.30

2.587 1 0 -5 0 2 34.6 5 2 . 5 76 eo b

1i nU 34.79

2.563 3 -6 1 1 34.98

2.540 7 4 2 0 35.31

2.522 2 3 3 0 2 35.57

2.519 5 1 1 35.5 1 2.440 1 3 2 1 36.81

2.433 I -7 0 1 36.91

2.3 96 1 1 -5 1 2 37.5 1 2.272 3 -7 1 1 39.5 5 2. 256 1 4 2 1 39.93

2.256 2 -1 2 2 39.93

2.236 9 6 1 1 40.30

2.170 1 3 1 2 2 4 1.59

2.136 4 -2 0 3 42.29

2.110 4 7 0 1 42.8 3 2.108 4 6 2 0 42.86

Calculated Pattern (Integrated)

d (A) / hkl 26(1

A = 1 .54056 A

2.101 3 -5 2 1 43.02

2.089 4 5 0 2 43.27

2.054 4 2 3 0 44.05

2.032 1 -7 1 2 44.56

2.022 1 1 0 3 44.79

2.018 2 - 1 1 3 44.87

^ . (J Li O C. -

1

3 1

/I C 11 4 b . 1 1 2.00S 1 0 3 1 45.16

2.006 2 - 5 2 2 46.17

2.006 2 8 1 0 45.17

2.002 2 7 1 1 45.25

(17 • mU ? rO - 3 1 3 4 5.26

1 .975 5 3 2 2 45.91

1.953 1 -4 1 3 46-4 5 1.932 2 -7 2 1 47.01

1 .893 2 4 3 0 48.01

1 o c c I . ct bb 2 8 0 1 4 8.21

1.884 1 -5 1 3 48.26

1.879 1 -5 0 3 48.42

1.851 1 2 1 3 49.18

1 .808 1 8 1 1 50.4 3 1.801 1 -6 1 3 50.6 3

1 .786 1 -9 0 2 51.09

1.779 2 -5 3 1 51.31

1 .777 2 -7 ? 2 51.37

1 .772 1 -2 2 3 51.52

1 7 C £i 1 3 1 3 51.77

1 .757 1 7 2 1 51.99

1 .745 1 0 ? 3 52.33

1 .593 2 5 3 0 54 . 1 3

1 .691 1 1 0 0 0 54.20

1 C Q -6 3 1 54.25

1.681 1 7 1 2 54.5 3

1 .539 1 -5 3 2 56.08

1.534 1 in 1 0 55.25

1.588 3 0 4 0 58.02

1 c o c. 2 5 3 1 58.17

1 .582 1 -4 a 4 58.28

1 .561 5 2 4 0 59-14

1 .557 1 -9 ? 2 59.30

1.535 1 -4 1 4 60-24

1.501 1 9 2 1 51-74

1 .494 1 -3 3 3 62-05

1.441 1 9 1 2 64-53

1.437 1 -10 1 3 64-8?

1.409 1 -9 ? 3 66-30

1 .408 1 8 3 1 65. 3 1 1.401 1 1 4 2 66. 7 3

1 . 395 1 1 0 2 1 67-05

101
Glyoxime, H2C2(NOH)2 (monoclinic)

Structure

Monoclinic, P2i /c (14), Z=2, [Calleri et

al., 1965]

Lattice parameters

a=3 .858±.011,b=4.414+.015,c=10.949±.03 5A

3 =91° 10' [ibid.]

Density

(calculated) 1.555 g/cm= [ibid.]

Thermal parameters

Isotropic: C(l) 1.704; N(l) 1.625;

0(1) 2.248; H(l) 1.50; H(l') 3.0

Scattering factors

H°, C°, If, 0° [3.3.1A]

Scale factor

(integrated intensities) 0.1436 x 10*

Reference

Calleri, M. , G. Ferraris, and D. Viterbo

(1966) . The crystal and molecular structure of glyoxime. Acta Cryst . 20 73-80.

Calculated Pattern (Peak heights)

/ kkl 2d{°)

>- = 1.54056 A

5.4 7 1 Ci 0 2 16.18

4.09 2 0 1 1 21 .70

3.8 7 75 1 0 0 22.9 8 3.4 3 100 1 2 2 5.92

3.19 82 -1 G 2 27 .96

3.13 19 1 ^ 2 26 .50

2.91 1 1 0 3u . 7 2 2.31 50 U 1 31 .80

2.30 SB 11

1111 31 .92

2. 74 7 G 0 4 32 .70

2.5 6 10 - 1 1 2 34.68

2.55 2 0 1 1 2 35.14

2. 26 5 -

1

G 4 39.94

2.21 1 1 0 4 40.7 4 2.0 5 2 0 2 2 44 .22

1 . 92 3 1 2 0 47 .38

1.89 2 0 2 7 4S . 1 6 1.88 3 1 2 1 48.2 4

1 . 34 3 -2 0 2 49.6 4 1.82 6 0 0 6 49.9 4

1.62 2 -1 2 2 50.22

1.77 3 2 1 0 51.55

1 . 76 5 -1 1 5 51.84

1.75 5 - 2 1 1 52.12

1.74 2 1 1 5 52 .5 G

1 . b9 4 1 3 Su .24

1 . 55 '2 2 1 2 54 .7 2

1 . £ 1

1 - 2 1 3 57.36

1.58 3 i. 1 3 58 .2 8

1 . 56 4 1 2 4 59 .05

1 . So 2 -

1

1 6 59.32

1.453 2 0 3 1 6 3.78

1.454 3 2 2 0 63.95

1.439 3 2 1 54 .74

1.400 1 2 2 2 66 .7 4

1 . 36 9 J 1 1 7 68.50

1 . 3 6 o 3 -1 3 1 68.68

1 . 3D7 1 1 8 72.2 2

1 . ?S8 2 -1 0 8 72 .78

1.293 1 -2 2 4 73.15

1 . 2?7 1 1 1 77.78

1.14 8 1 « 2 5 2 84 . 30

1 . G 9 5

1 1 3 6 + 89 .4 6

102
Glyoxime, H2C2(NOH)2 (monoclinic) - continued

Calculated Pattern (Integrated)

d (A) / 2ec)

A = 1.54056 A

5.U7 1 0 2 1 e . 1

8

2

1I 1 • D T 3.87 1 G 22. 5«

3.<4U no n 1 2 25.91

3.13 31 -1 u 2 2 7.95

3.13 1 9 1 lJ 2 2o .5 I 2.91 i S

11 1 3 3.71

2.82 2 -1 1 1 31 .f^ =1 2.31 3 1 3 31.79

2. SO 52 1 1 1 31.93

2.71* 6 0 u 32.7 0 2.59 1 3

- 1 1 2 34.6 7 2.55 -) -> 1 1 2 35.13

2.?fe 5 -1 D 4 39.9 3 2.21 i 1 0 I4 4 0.74

2. G5 2 2 2 44.21

1.92 1 0 4 7.3^

1.89 2 0 2 3 4 8.14

1. &8 3 1 2 1 48.2 4

1 . 33 7 0 2 49.5 4

1.32 0 a 49.95

1.81 1 1

-5 b • ^ 5 1.77 1 0 51.5c

1 . 76 6 -1 1 51.84

1 .75 C ~ C 1 52.11

1 . 74 2 1 1 5 5 2.67

1 . S 3 1 2 3 54.2 3 1.68 2 2 1 2 54.72

1.61 1

-1 1 3 5 7.35

1.53 14 2 1 7 5 8.28

1 .5& 5 1 2 4 59.0 7 1.56 3 - 1 1 6 5 9.33

1 . U5B 3

«-i 3 1 5 3.77

1 . '^5'+ 3 2 2 G 5 3 . J b

1 .U39 2 2 1 54.74

1 . 2 2 2 56.7 5

1 t ~I z. 1

11 J

^ U 17

1 . 369 1 I 1 7 6 & . 5 0

1 . 366 3 - 1 3 1 S 8 . £ 7

1 . 307 1 n 1 p 72.2 2

1.298 3 -

1

C S 72.78

1.293 1 -2 2 4 73.15

1.227 X 7 7 7.73

1.183 1 -2 1 7 « 1 .2 3

1 . 1 U 3 1 - 2 3 2 84.29

1.129 1 2 2 D 36. J 6

i . 093 1 n 1 39.11

1.095 1 2 39.4 5

1 . n 9 U 1 1 3 b 39.4 8

103
Hydrogen lodate, HUOo (monoclinic)

Structure

Monoclinic, P2i /n (14), Z=4 [Feikema and

Vos, 1966]

Lattice parameters

a= 7.548±0.01, b= 7.680±0.01, c= 11.402±

0.015A, 3= 90.1±0.1° [ibid.]

Density

(calculated) 5.04 g/cm^ [ibid.]

Thermal parameters

Isotropic: 0(1) through 0(8) [ibid.]

1(1) .557

1(2) .528

1(3) .565

r

' Scattering factors

0° [3.3.1A]

1° [3. 3. IB] .

Scale factor

(integrated intensities) 25.00 x 10*

Reference

Feikema, Y.D. and A. Vos (1966). The crystal

structures of two oxy-acids of iodine.

II. An x-ray diffraction study of anhydro-iodic acid, HlaOg , Acta Cryst. 20,

769-777.

Calculated Pattern (Peak heights)

d (A) / 2S( )

„ A = 7.54056 A

ft 7 1 ? n 1 1 1 3. 90

B .? 8 1 1 1 0 1 14.08

U .8 7 1 1 1 1 1 + 18.7?

.S8 1 n 1 7 19,38

3.9 1 1 3 - 1 1 7 + 7 7. 70

3.8 1* 1 5 0 2 0 73.14

3.7 7 f. 0 ? 0 0 7 3.56

3 .f>U 7 0 7 1 74.44

3.3 9 S 7 -

1

G 3 + 7F,. 74

5 .? 8 100 1 7 1 + 7 7,18

3 .? S 8 - 7 1 1 7 7.44

3.18 2 0 0 7 7 78.00

3.1'* 1 1 7 n 7 7 8. 3.10 1 1 3 7 8, 74

? . 9 3<» 3 _ ] ;? 2 3 0. 44

? .9 li» 7 - 7 1

'<? + 30.65

? .8 SO 1 0 0 0 3 1 . 36

1 3 3.14

? . f> 9? J ? 2 0 3 3. 76

? mf> ?n (4 1 34. 20

? .SU3 1 « - 1 2 3 + 5. 76

? .5 31 5 - 7 1 3 3 5. 44

? .s ?n 1 0 - 1 1 4 4 ^5. 60

? .U 57 7 - 3 0 1 + 36. 54

? .<* 35 1 s - 7 2 2 36. 88

^ .U ?8 9 J 3 0 37. 00

? .371 1 - I 3 1 + 37.97

? .'^ 39 7 1 1 + 38.46

? . ? 88 7 0 7 u, 3 9.74

? . 7 73 14 7 n t* + 39.67

2 .? 31 1 - 1 3 7 4 n. 40

? .?nu ? 3 1 7 + 40. 97

O t O 7 .1 O ,S _ 9 1

/IH 4 1.37

1 n f

11 4 1.40

2 . ] ? 3 1 D 7> 4 7.54

? .1 19 ? 7 3 0 47,64

2 .099 S - 3 a 3 + 4 3.06

2.0 8? } 7 1

J 4 3.47

? .0 fc9 1 1 / 1 4 3.77

? .0 US 4 — 1 77i 4 4.26

? .0 75 - 3 1 3 44.72

? .0 ?? f, 3 1 3 44 . 73

1 .975 7 - 3 2 7 4 5. 90

1 .9 56 7 7 7 4 + 4 6 . 38

1 -9?0 5 0 u 0 47. 30

1 .9 0«» 7 n 3 14 4 7.77

1 .9 00 0 0 E> + 4 7. 84

1 .893 3 - 7 1 5 4 8 , 07

1 .8 90 3 7 1 5 48.10

1 .8 87 3 (* 0 0 4 8.18

104
Hydrogen lodate, HI3O8 (monoclinic) - continued

Calculated Pattern (Peak heights)

0 a (A)

r1 HKl

X = 1.54056 A

1 .a&i I H n 4 8. 90

1 .a sn 7 ? 3 3 4 9.??

) »8 us Q 1 6 + '4 T . ^ r>

1 • fl u 7 - 3 7. 3

n Q It It

1 C "7 C 1 • n 5 r> 1 1 4 9.60

1 .83? 5 3 1 4 + 4 9. 74

1 .floq 1 1 1 50.40

1 7 Q1 1 . / Tj 0 ? + 5 0.96

1 .7 7? 5 3 3 1 +

1 . 7 63 3 1 4 ? 5 1.66

1 .7<*5 7 - u 1 ? + 5 ? . 38

1 .7 11 7 ? 4 n + 53.50

1 .7 03 8 n ? 6 + 5 3.78

1 .f;99 9 ? 3 4 + 5 3.9?

1 .F. 9S U - ? 4 1 5 4.06

1 .fi 91 7 - 3 0 5 54.18

1 .fi 71 7 - 1 4 3 + 54 . 90

1 .F. 6? - 1 3 5 + 5 5 . ?4

1 .R 58 ? - ? 1 6 + 5 5.38

1 5? a - 3 1 5 + 5 5.60

1 .fiuq 5 3 1 5 + 55. 70

1 .r. 39 ] 7 4 7 5 6.06

1 . S 2U 6 - 3 3 3 + 5 6,64

1.5 9? 8 - 1 n 7 + 5 7.86

1 .5 60 3 - ? 4 3 + 5 9.18

1 .5 59 3 1 1 7 + 5 9. ?4

1 .5 53 7 - ? 7 6 + 5 9.46

1 .549 4 - 3 7 5 5 9.64

1 .5 7 3 7 5 5 9.78

1 .5 un 3 14 1 4 6 0.07

1 .5?6 ? 3 4 0 60. R?

1 .5 19 ? 3 0 6 0. 94 1.5 13 1 3 4 1 6 1.7?

1 .4 96 1 5 n 1 + 6 1.98

1 .U 93 1 - 1 5 1 67.14

1 .«» 87 1 3 1 6 67.47

1 .U 74 1 3 4 7 6T. 07

I .4 68 5 5 1 1 + 6 3.78

1 .4 15 ? - ? 3 6 + 6 5.94

1 .4 1? ? ? 5 1 6 P . 1 4

1 .399 3 1 5 3 66.80

1 .3 95 1 ? 1 6 7.0?

1.^8] - 2 5 ? 6 7.8?

1 .368 1 - n 7 6 8 . 'i?

1 .366 1 3 0 7 68 .64

1.3 51 1 n 4 f. + 69.50

1 .31*5 1 3 1 7 6 9.86

1 .3UQ 14 u 4 7 0.70

1 .3 36 £» n ? 8 70.40

1 .3?n 1 - ^ 1 6 7 ] . "^8

Calculated Pattern (Integrated)

fi /A) i EOC)

A = 1.54056 A

6 .3 7 1 3 0 1 1 1 3. 89 6.3 0 7 - 1 0 1 1 4.05

6.7 9 1 1 1 ] 1 k n7 5.7 0 1 n 0 2 1 ^« T> J 4.87 - 1 ] 1 " • 4.8 7 ft 1 1 1 1 8. 7?

4 .58 1 0 1 7 1 9. 37 3.9? J ] _

}

1 c 7 7.69

7 9 1 7 1

•yf ? ?. 7 1

1 . n * 1 M

nU

5

c 0 7 3.14

3.7 7 7 9 7 0 0 73. 55

3.64 9 n ? 1 7 4.44

3 ,4 1 1 5 0 1 3 7 6. 1 4 3.4 0 5 0 - 1 0 3 7 6. ?1 3.39 4 1 1 0 3 76.75

3.39 1 3 ? 1 0 76. 79

3.7 8 4 1 -

1

7 1 7 7. 17 3.78 10 0 I 7 1 77. 19

7 7 _ ^ 1 1 7 7.43

3.75 1 7 1 ] 7 7 4 6 3.18 ? 7 0 ? 7 77. 99

3.15 4 - 7 0 7 78. 31

7 1 ii 1 7 n1

J

r 7 8.36

7 in •7 1i J 7 8.75

7.9 35 _ ] 3 0.43

7.933 7 1 2 ? 3 0,45

7.9 14 9 -? 1 7 30. 66

0 Q 1 n

1 ? 1 7 30, 70

7 • 1 1 4 0 0 4 3 1.36

<f • ill] 1 0 2 3 33, 14

7 .697 4 ? 7 0 3 3,76

7 ^^7n 7 -? 7 1 34,19

7 CIO c / ? 1 34.21

• D H H X

" - 1 7 3 3 5.25

? . 5 4? 9 1 ? 3 3 5. 77

7 .5 71 3 -7 1 7 35.44

7 .577 3 7 1 3 35. 50

? .5 70 1 0 - 1 1 4 35.59

7.518 7 1 1 4 3^.67

? .4 58 3 - 7 0 1 36.^3

? .4 56 1 7 0 1 36, 56

? .4 35 7 ? - 7 7 7 36.88

? .4 74 7 1 3 0 3 7.05

7.3 7? 1 - 1 3 1 3 7.91

7.37] 1 1 3 1 37.91

7 . 3 39 1 0 7 1 1 3 8.45

7.335 7 0 3 7 38,57

7.789 1 0 0 7 4 3 9,37

7.777 7 - 7 0 4 39,55

7 .777 5 7 0 4 79,6?
Hydrogen lodate, HUOo (monoclinic) - continued

Calculated Pattern (Integrated)

r1 /A \ 1 hkl 25r>>

A = 1.54056

2 - 1 3 2 14 0. 39

1 - 3 1 2 14 0. 87

r • t J H 2 3 1 2 4 0,92

t • Jl T 1 J - 1 2 14 4 1,16

t • 1 O T ] 2 4 1,20

2 .1 8R 5 0 1 5 4 1.26

2 .\m H - 1 0 5 4 1,30

2 . 1 fi"5 -2 1 U 4 1,73

? • 1 7 9 2 1 14 4 1.40

? . 1 ? 1 1 n 3 3 42.54

2.119 3 2 3 0 4 2,64

2.1 01 1 -

1

1 5 4 3.02

2,1 nn U - 3 U 4 3 , n 4

2 • n 99 3 1 1 5 4 7 , n 6

2 ,n 96 1 0 3 4 3.12

2.083 1 2 3 1 4 3,42

2 .070 3 - 3 2 1 4 3.69

2.069 1 9 ? 2 1 4 3,71

2 .0'*'+ 6. - 1 3 3 4 4,27

2 .0 ?S 8 — 1 3 4 4,71

2 .022 6 3 1 3 44,78

1 .985 1 ? 3 2 4 5.66

1.975 7 - 2 ? £i C. Q 1 1.958 1 -2 2 14 11 C 7 7 1.956 1 1 «: 2 14 4 f. • 9

1 .920 0 14 0 47.30

1 .905 0 3 14 4 7.71

1 .900 2 n a 6 4 7,82

1.8 97 1 1 2 5 4 7,9]

1.893 2 — «^ 1 4 8,02

1 .890 2 2 1 5 4 8, ) D

1 .887 U 0 0 4 8.18

1.861 1 0 1 4 0 4 8,91

1 .8 50 2 2 3 3 4 9.22

1 .817 1 - 1 3 i» 4 9,29

1 .845 2 0 1 6 4 9,36

1 .8U? 3 - 3 2 3 4 9,43

1.836 U 1 u 1 4 9,60

1.833 3 - 3 1 14 4 9,69

1.8 32 3 1 0 49,71

1 .830 u 3 1 u 49.77

1 .809 1 1 1 50,4]

1 .793 7 - 1 ) 6 50. 90

1 .791 2 1 1 6 50. 94

1 .790 7 u 0 2 50.96

1.773 1 - 7 3 1 5 1,50

1 .772 7 3 3 1 5 1,52

1 .769 1 1

[* 2 5 1,64

1 .7t»5 1 1 - U 1 2 5 2,37

1 . 7l4t» 1* i* 1 2 5 2,43

A

Calculated Pattern (Integrated)

T

I UKI A = 1.54056 A

1 .714 4 n 4 3 53.42

1.7 12 3 -3 3 2 5 3,47

1.711 8 2 4 0 5 3.50

1 .703 1 2 0 2 6 5 3. 78

1 .703 1 D 3 5 5 3. 79

1 .7 00 9 2 3 4 5 3, 90

1 .6 98 2 -2 0 6 53,94

1 .693 1 - 2 4 1 54.34

1 .691 2 - 3 0 5 54.19

1 .675 2 4 2 1 5 4,76

1.6 71 8 - 1 4 3 54,88

1 .67] 5 1 4 3 54 . 90

1 .662 2 - 1 2 6 5 5.22

1 .662 2 - 1 3 5 5 5.24

1 .66] 1 1 3 5 5 5.27

1 .6 58 1 -2 1 6 55.35

1 .6 56 1 2 1 6 55.43

1.652 7 — u 1 3 T n • ^ T

1 .6 52 3 — 3 1 5

:r r en

1 .6 50 1 4 1 3

1 .6 49 5 3 1 5 55.70

1 .6 39 1 -2 4 ? 56,05

1 .6 39 1 2 4 2 5 6, 08

] .6 24 4 - 4 2 2 5 6,62

1.6 23 8 - 3 3 3 5 6.65

1 .5 93 7 - 1 0 7 57.84

1 .5 92 3 0 4 4 5 7,86

1 .592 6 1 0 7 5 7,89

1.561 2 - 2 4 3 5 9.14

1 .560 2 2 4 3 5 9.18

1 .5 59 1 1 1 7 5 9.24

1 .5 58 1 - 1 4 4 59,24

1 .553 9 - 2 2 6 59,46

1 .553 2 -2 3 5 59.48

1.552 2 2 2 6 5 9.53

1.5 51 1 2 3 5 59.54

1 .548 1 - 3 2 5 5 9. 70

1 .545 2 3 2 5 5 9,79

1 .540 5 4 1 4 6 0,01

1 .5 26 3 3 4 0 6 0,62

1.519 7

(1H 6 0.94

1.5 13 1 3 4 ] 6 1.23

1 .4 96 1 5 0 1 6 1.97

1 .4 95 1 1 3 6 6 2.02

1 .4 92 1 -

1

5 ] 6 2.15

1 .4 86 1 3 1 6 62.42

1 .4 74 1 3 4 2 63.01

1 .4 70 2 ] 2 7 6 7.19

1 .4 69 2 - 5 1 1 6 7.24

1 ,469 5 5 1 1 6 7.27

106
Hydroquinone, gamma, CgHg02 (monoclinic)

Structure

Monoclinic, P2i /c (14), Z=4 [MaartmannMoe, 1966]

Lattice parameters

a=8.07, b=5.20, c=13.20A, 0=107°. The

cell dimensions are estimated to be ac- curate to within 0.5 %. [ibid.]

Density

(calculated) 1.3 80 g/cm^ [ibid.]

Thermal parameters

Anisotropic (ibid.)

Scattering factors

H° , C° , 0° [3.3. lA]

Scale factor

(integrated intensities) 1.294 x 10*

Reference

Maartmann-Moe,K. (1966) . The crystal structure of Y-hydroquinone, Acta Cryst. 21,

979-982.

Calculated Pattern (Peak heights)

d (A) I zec) ^ A = 1.54056 A

6.11 1 1 0 0 7 1 U.07

7 9 -

1

1 1 70.64

0 1 7

O 0 \ li r r m i 7 Q Q S 4 1 1 1 . Pi 1 u U r

1 1 - 1 1 3 77.06

3.19 7 -7 1 1 77.96

3 • 1 n 7 1

1 i 7 1 0 7 8.7ft

3 • 0 8 1 7 -7 1 7 r O • T

5 Q 7 / 0 7

? .RR 7 ? 1 1 31 . 78

? .7<5 7 1 1 3 37.07

o c n 7 n 7 0 3 U • U 6

"5 C C 7 7 1 7 3 5.10

? . 4 fi 1 - 1 7 1 3 6 , U 6

? .a 0 1 ^ 0 7 2 37.38

7.18 - 3 1 1 37 . 7U

? . 1 s 1 - 1 1 5 3 8.77

7.79 <* - 1 1 3 3 9.30

7.17 7 3 1 1 4 1.58

2 .1 B 6 7 7 0 4 1.86

7 .1 S 7 - 7 7 7 41 .98

7.11 1 - 7 0 6 4 7.46

? . 1 n 7 n n 4 7.96

7.07 1 - 1* 0 7 4 4.90

1 .95 7 7 7 7 4 6.64

1 .88 1 - u 1 7 4 8.36

1.87 7 - 3 7 1 + 4 8.78

1.81 1 3 1 3 4 9,78

1.81 1 u 1 n 5 0.40

1 .77 1 -

1

1 7 5 1.60

1 .76 1 3 7 1 51 .96

1 .7 1 1 tt n 7 53.57

1 .6S 7 -3 1 7 55.84

1 .f-U i - 7 0 8 56.10

1 .6 1 7 - 1 3 3 57.^6

1.5 7 1 1 1 7 58.58

1 .5S 7 u 7 0 59.67

1 .54 1 1 3 3 60.77

1.18 1 - 7 7 1 0 8 1.80

107
Hydroquinone, gamma, CgHg02 (monoclinic) - continued

Calculated Pattern (Integrated)

o a (A) rI 2d(°)

A = 1.54056 A

R .3 1 1 1 n 0 2 1 4.02

7 6 - 1 1 1 20.63

u .n 1

1 n 1 2 f. £ ^ 1 .1 3 . ft 9 1 1 3 .ft 6 inn 1 U U 0 0

3 .? 9 1 2 -

1

1 3 2 7.06

3.19 2 1 1 2 7. 97

3 .1 n 2 1 0

0r ofl . 7/ QT

3 .08 1 4 - 2 1 2 2 6. 94

? .93 2 2 n 2 3 0.46

? .8 6 2 2 1 1 3 1,27

2.7 9 8 1 1 3 32.03

2 .60 2 0 2 0 3 4.47

2 .55 8 2 1 2 3 5.10

2 .4 6 1 - 1 2 1 3 6. 47

2.40 1 6 0 2 2 37. 38 2.38 6 - 3 1 1 3 7. 75 2.3 5 1 - 1 1 5 3 8. 22

2.2 9

4 ~ 1 3 3 9. 30

2.17 7 3 1 1 4 1.58

2 .1 & 6 2 2 0 4 1.86

2.15 6 - 2 2 2 4 1 . 97

2.13 3 — 2 n 6 2.10 3 n 0 6

2 .nt* 1 1 2 3 4 4.26

2.0 2 2 - 1* n 2 4 4. 89

1.9 5

2 2 2 2 4 6.65

1.8 8 2 - u 1 2 4 8.35

1 .87 2 - 3 2 1 4 8.77

1 .86 1 - 4 1 1 4 8.82

2 3 1 3 4 9. 78

1 .8 1 2 4 1 0 50.4 1

1 .77 « - 1 1 7 5 1.60

1 .76 1 3 2 1 5 1.95

1 .7 1 1 0 2 5 3.53

1 .64 2 - 3 1 7 5 5. 84

1 .64 1 _ p n 8 56. 1 1 1.6 1 3 - 1 3 3 5 7. 35 1.57 1 1 1 7 58. 57

1 .55 3 ti 2 0 5 9. 62

1 .54 2 1 3 3 60. 22 1.4 3 1 - 3 3 3 6 4. 99

1 .2 3 1 2 4 0 7 7. 40

1 .1 8 2 - 2 2 1 n 8 1.81

108
Lead Uranium Oxide, PbjUOg (orthorhombic)

Structure

Orthorhombic, Pnam (62) ,Z=8 [Sterns , 1967]

Lattice parameters

a=13 .71±0.01,b=l2.3 6±0.01, c=8. 21±0 . 005A

[ibid.]

Density

(calculated) 9.124 g/cm^

Thermal parameters

Average isotropic, [ibid.]

U: 0.12

Pb: 0.62

O: 0.90

Atomic positions

Positions used from table 3 [ibid.]

Scattering factors

0° [3.3.1A]

Pb° and Xf [3.3.1B]

Scale factor

(integrated intensities) 536.6 x 10*

Reference

sterns, M. (1967). The crystal structure

of PbaUOg, Acta Cryst. 23, 264-272.

Calculated Pattern (Peak heights)

d (A) / o A = 1.54056 4

.1 fl 7 n ? 0 1 U. ^?

f> .1 ? 1 1 1 s .n n ? 7 1 n 1 U. 7P.

1 1 7 1 + 1 9. 10

4 .nns ? 7 7 1 ? 2. 18

^ .9 4S "? n 2 2. t^?

^ .s Sf> 1 1 2 S. 02

3 .S ?3 7 7 0 ? 2 S. 2ft 1 .U ?7 n n 2 S. 98

3 88 7 7 1 ? 2ft, in

i» 7 ] 2ft. Sft ^ n? ? T 1 n 2ft. 98

1 .? 1 7 ^ 1 2 7. 1*8 ? .n 89 S 1 n U n 2 8. 88

.n p,o in n ? ? 2 9.1ft

? .9 98 a ? n 2 9. 78

? .9 6S 1 ? ^n. 12

? .8 ?9 It 1

ii 1

"? 1 . ftO ? .8 IS s 7 1 ^ 1. 76

? .7 -^H 1 \ 7 7 ^ 2. ft8

7 77 7 7 7 7 * ^ ? .R ^S 1 1 u n nn

2 .f>?7 7 1 1 ^4.10

Calculated Pattern (Peak heights)

d (A) / zdC)

A = 1.54056

2 .S 14S 7 c

1 1 3 S. 24

2 .1 90 1 2 1 3 3 ft. 04

2 S3 1 3 2 3ft. ftO 2 .3 sn 1 2 2 3 3 8 . 2ft 2 .3 22 S 2 4 2 3 8. 74

2 .3 Oft 2 3 1 3 39. 02

2 .2 9S 2 l4 4 0 3 9. 22

2 .2 U2 1 s 1 2 4 0.18

2 .2 02 3 0 1 4 0. 9ft 2 .1 ft3 1 2 3 3 4 1.72

2 .0 S3 1 ft 0 0 4 4 4.08

2 .0 40 3 3 3 3 4 U . 3ft

2 .n 23 1 4 2 S 2 + 4 4.7ft

2 .0 OS 4 4 S 0 4S, 18

1 .9 97 2 n ft 0 2 4 S. 38

1 .9 91 1 2 S It 1 4 S, S2

1 .977 1 1 ft 1 4 S. 8fi

1.9 22 1 3 s 2

4 7.2ft

1 .9 on 1 ft 2 2

4 7. 84

1 .8 3ft s n 4 9. ft2

1 .8 31 s 3 ft 1 4 9. 7ft

1 .« 19 7 1 5 3 S 0. 12

1 .7 93 3 ft 4 1 + S 0. 90

1 .7 78 1 7, 2 ft 2 S 1. 34

1 .7ftS 7 b ft n S 1 . 74

1 .7S4 ^ ft 0 3 S 2. 10

] .7 SO s 7 1 2 + S 2. 24

1 7 ii 7 f; tj 11 S 2 . 44

1 .7 2ft 1 1

i S 3.00

1 .7 10 1 4 S 3. Sft

1 .7 ns 8 3 s 3 S 3 . 77

1 .ft 97 S R 1 0 S 3 . 98

1 4 4 S 4 . 1 2

1 .ft 77 17 ^^ 4 7 S 4 . ft8

1 .ftft3 1 8 1 1 SS . 20

1 .ft S2 3 8 2 0 SS.ftO

1 .ft 28 1 S 1 4 S ft. 4ft

1 .ft 24 4 7 3 2 S ft . ft 2

1 .ft 19 7 4 3 4 + Sft. 82

1 .ft IS 4 1 1 c Sft. 9ft

1 .S 82 2 8 3 n S 8 . 2ft

1 .S 78 4 2 7 2 + S 8. 42

1 .S 70 3 4 7 n S 8 . 78

1 .S49 7 3 ft 3 SS.ftft

1 .S 4S 4 n 8 0 S 9. 82

I .S 2S 2 ft u 3 ft n. ftft

1 .S 1ft 2 1 3 5 ft 1 . 08

1 .S 1? 2 9 1 0 ft 1 . 2ft

1 .S 09 2 1 8 1

ft 1 . 38

1 .4 8ft 1 7 3 3 ft 2 . Uft

1 .4 7ft 1 P 3 2 ft 7 . 90

A

109
Lead Uranium Oxide, Pb3U0g (orthorhombic) - continued

Calculated Pattern (Integrated)

a (A) i hkl 2^r^

A = 1.54056

6.18 1 0 2 0 1 4. 37 6.1? 5 1 1 1 1 4. 46

7 ? 1 0 1 4. 76

] 7 1 1 1 8. 31

^ .6 45 i 1 ? I

I* .n ns 2 2 2 1 7 2.17

^ .9U6 3 1 3 0 2 2. 57

3 .S Sfi 1 3 1 2 5.02

J . ^ t *: rb 7 0 2 7 5.77

2

n1

J

3 87 6 *» 7 1 2 7 6.29

3 .3 5U 7 3 7 1 76. 56

3 .3 03 2 3 4 1 0 2 6,97

3 .? fJU 1 7 3 1 7 7.47

3.0 90 S 3 n IJ 7 8.87

3 .Ofei* 7 4 1 1 7 9. 1 7

3 .0 60 10 0 2 2 7 79. 16

O Q Q"?

£ • T ^ f 4 6 4 2 0

O O "7 Q 7 3 1 2

7 n 1

">

\1 1

i 1 1 • ^ T

2 .8 16 5 4 2 1 3 1. 75

? 38 1 3 2 7 37. 68

/ VJ 7 3 2 7 7 ilU 2 mf> 77 (l S 1 0 ^ U S

^

7J nu 7 £1 nn

2 .6 23 3 1 1 3 34. 16

2 .SUS 3 5 1 1 35. 23

2 .4 90 1 2 1 3 3 6.05

2 .U 53 1 3 3 2 3 5. 60

2.351 1 2 2 3 3 8. 26

2 .3 23 5 2 4 2 3 a. 74

2 .3 07 7 3 1 3 3 9, 07

2 .2 95 1 4 4 0 3 9.22

2 .2 42 1 5 1 2 4 0.18

2 .2 01 4 6 0 1 4 0. 96

2 .1 63 ] 2 3 3 4 1.77

2 .0 53 1 9 n 0 4 4 4.08

2 .n 51 1 5 4 0 4 4.17

3 3 3 3 . 5 /

1 4 3 * H . r> T

2.0 23 1 5 2 S 7 'I 4 « 7 S

7 .0 05 U 4 5 0 4 5.19

1 .997 2 4 P, 0 2 4 5. 39

1 .9 90 1 5 4 1 4 5.55

1 .977 1 1 6 1 4 5.86

1 .921 7 3 5 7 4 7. 27

1 .9 00 1 6 2 7 4 7-84

1 .A 36 3 S 5 0 4 9.61

1 .831 4 3 6 1 4 9. 76

1 .8 18 3 1 5 3 5 0. 1 3

A

Calculated Pattern (Integrated)

d (A) 1 rlKl zec)

A = 1.54056 A

1 .7 93 2 6 4 1 5 0. 89

1 .7 92 7 5 5 1 5 0. 97

1 7 7Q 1 7 7 6 2 5 1.34

8 4 6 0 5 1.73

3 6 0 3 5 7.10

1 .7 51 1 1 7 0 57.19

1 •? sn 3 7 1 7 57.23

1 7 ii 7 8 4 1 4 5 2.44

1 4 6 1 5 3.00

1 7 17 1 1 7 1 5 3.45

1 -7 10 1 6 0 4 4 5 3. 56

1 .7 03 2 3 6 7 5 3.62

1 7 no 1 3 5 3 4 8 1 0 5^.97

1 C Q7 1 5 4 7 4 O 4 . 1 ]

1 .fi 77 2 2 6 4 7 5 4.69

1 1 fi 1 1 5 5. 71

1 • SI 3 ft 7 0 5 5.61

A • n z' ^ 1 5 1 4 5 6.45

1 .fi 4 7 3 7 5 6.61

1 .6 19 6 u 3 4 5 6.81

1 19 2 8 2 1 5 6.67

1 C 1 c 7 1 1 5 5 6.97

1 .S 8? 7 8 3 0 5 8. 26

1 c on 1 • o Ml I 1 7 1 3 5 8*37

1 .5 78 4 7 7 7 5 8. 47

1 .5 70 3 4 7 0 5 8. 73

1 .548 7 3 6 3 5 9.66

1 .5 45 4 0 8 0 5 9.81

1.525 3 6 4 3 6 0.66

1 .5 16 7 1 3 5 6 1. 08

. 1 .5 1? 1 9 1 0 6 1. 2f;

1 .5 09 7 I 8 1 6 1.38

1 .4 86 1 7 3 3 6 2.46

1 .4 76 1 8 3 7 6 2.89

1 .4 40 1 U ? 5 5 4.67

1 .4 74 7 4 S 4 64. 97

1 .4 29 1 9 3 0 6 5.25

1.4 11 1 3 7 3 6 6.16

1 ii no 2 8 5 0

1 .4 00 2 5 1 5 6 6, 78

1 .3 88 1 8 5 1 6 7.41

1 .358 2 5 5 4 6 8. 51

1 .3 39 1 1 8 3 7 0. 24

1 .3 39 5 4 6 4 7 0. 27

1 .3 34 4 2 1 6 7 0. 54

1 .3 32 1 1 7 4 7 0.65

110
Lithium Aluminum Fluoride, alpha, LijAIFg (orthorhombic)

Structure

Orthorhombic, Pna2i (33), Z=4 [Burns et

al., 1968]

Lattice parameters

a=9. 510(1), b=8. 2295(3), c=4 . 8762 (1) i,

[ibid.]

Density

(calculated) 2.816 g/cm^

Thermal parameters

Anisotropic [ibid.]

Scattering factors

Li\ Al^\ F" [3.3.1A]

Scale factor

(integrated intensities) 1.383 x 10*

Polymorphism

Four other polymorphs form between room temperature and 783 °C, [Garton and Wanklyn, 1965] . PDF cards 19-716 and 20-613

report data at 625 and 596 °C., respectively .

Reference

Burns, J.H., A.C. Tennissen, and G.D.Brunton (1968) . The crystal structure of aLigAlFg , Acta Cryst. B24, 225-230.

Garton, G. and B.M. Wanklyn (1965). Polymorphism in LigAlFs , J. Inorg.Nucl .Chem,

27, 2466-2469.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

B.22Z 6 1 1 0 lU .2 ? U . 1 9 5 tt? u 1 1 21.15

".IIS 1 00 ? 1 0 + 21.5 8 3.83 7 2 1 1 1 23 .1 b 21 2 a 1 26 -1 6

2.95 9 2 3 1 0 iC. . 1 8 2. S2 3 17 2 2 1 34 .1 6 2.529 1 3 1 1 35 .4 6 2. '377 2 D 2 36 .o 4 2. 39C? 0 3 1 37.6 0

2 . 3 7 o fi 1 f '4 0 n + 37 .6 2 2. 31 6 1 1 38 .80

2. 16 91 50 2 u 2 '41.50

2.1358 3 7 2 3 1 + 42 .28

2 . C a 3 0 3 2 1 ? 43.0 8

2. Pt S7 ^ 1 1 43.72

1 . 908e 5 i 1 47.6 0

1 . 8956 5 ? 1 47.9?

Calculated Pattern (Peak heights)

d (A) I hkl 26(1 „

1.8813 1 3 1 ? 48.34

1.85 32 1 5 1 0 49.12

1 . 76 0 9 1 2 4 1 51.8 8

1 . 70 1

9

?1 4 0 2 + 53.82

1.6857 25 4 3 1 54.38

1 . 567

1

3 4 1 2 55 .0 4

1 .6269 1 3 4 1 56 .5 2

1.57 30 6 4 2 2 + 58 .6 4 1.5556 7 2 5 0 + 59.36

1.5119 1 2 1 3 61 .26

1.49 30 1 2 4 2 52 .1 2 1.4687 2 5 3 1 62.32

l.46ia 7 4 4 1 + 62 .6 4 1.4453 1 4 3 2 64.36

1 . 44 07 6 2 2 3 64 .6 4

1 .41 54 6 6 2 1 65.94

1.3982 1 3 0 3 3 66 .8 6

1 . 3836 1 1 3 3 67 .5 6 1.3718 5 0 6 0 + 58 .32

1.35 75 2 1 6 0 69.14

1 . 32 87 2 6 0 2 70 .85

1 . 3245 2 4 1 3 71.12

1. 3210 5 6 3 1 71.34

1.3117 5 1 2 71.92

1.30 39 1 H 5 1 72.4 2 1.2723 ] 2 6 1 74 .5 2 1.23 20 1 2 4 3 77.4 0 1.215S 2 4 1 76 .6 2 1.20 54 1 4 3 3 79.44

1.1959 5 3 2 80.20

1.1887 2 9 C 0 + 80.78

1.16 5 8 2 1 2 81.0?

1 . 1SG7 2 2 0 4 81.4 4 1.16 8 9 1 0 2 4 * 82.4 4 1.1593 2 2 6 2 83.2 8 1.1566 2 5 3 83.5 2 1.14 30 1 7 1 84 .7 4

1.13 4 8 1 6 0 3 85 .50

1.1186 1 3 6 2 87.0 4 1.1119 1 8 2 1 87.70

1.0848 2 4 0 4 90 .4 8

1 . 06 7 9 U 5 2 92 .7 2

1 . 05 96 1 b 1 2 93 .26

1 . 04 88 1 0 •4 4 94 .5 2

1 . 03 39 2 6 5 2 96 .3 2

. 95 9f 1 6 1 4 1 06 .78

. 94 4b 1 1 0 1 109 .24

. 3057 2 8 3 1 16 .5 2

. 90 22 1 2 3 5 117.24

. 8969 1 4 1 5 118.3 8

111
Lithium Aluminum Fluoride, alpha, Li3AIFg (orthorhombic) - continued

Calculated Pattern (Integrated)

1 / A \ a (A) rI mi

A = 7.54056

&. 22 3 4 1 1 0 14.2 2 4.195 34 ri 1 1 21.16

4.117 7 3 2 1 0 21.57

4.115 16 a 2 0 21.58

3. ft3S ? 1 1 1 2 3.15

3.404 19 2 0 1 26 .1 5 2. 95 6 2 3 1 0 30.1 9 2. 62 3 1

5

? 2 1 34,16

2 . 52 9 1 3 1 1 36.46

2.4381 2 n 0 2 36.63

2. 39 0.e 3 n 3 1 37,5 9 2. 3775 18 4 G 0 37, S 1 2.3761 1 2 3 0 37,63

2. 3187 c 1 1 38,81

2. 16 95 5 3 2 0 2 41.59

2.13 70 1 4 Q 1 42,2 6 2.1350 1 00 2 3 1 42,2 8

2 . "9 7ft -' 2 1 2 4 3,08

2 . Qd 84 7 4 1 1 4 3,73

1 . 9 0 8 S 5 3 3 1 4 7,60

1 . 8955 6 4 2 1 47.9 3

1 . 8814 1 7

1 2 48.34

1 . 8531 1 1 0 49.12

1 . 7608 1 2 4 1 51.88

1 . 7022 22 u 2 53.8 1

1,7017 2 2 3 2 53,8 3

1 . 5358 29 4 3 1 54 ,3 o I. 56 6 9 3 4 1 2 55.05

1 . 526 3 1 3 4 1 56 ,5 2

1 . 5729 4 2 2 56,6 4

1 . 57 24 1 n 4 2 58,6 7

1 . 5595 1 p 5 1 59.20

1 . 55 57 3 4 4 C 59.35

1.55 54 6 2 5 0 5 9,37

1.5118 2 1 3 51.2 6

1.4929 1 2 4 2 52,13

1 . 48 84 2 5 3 1 52 ,3 3 1.48 21 2 4 4 1 52 ,6 3 1.48 18 1 2 5 1 5 2,64

1.44 63 1 4 3 2 54,36

1 . 44 "7 7 2 3 54 ,f 4 1.4154 7 5 2 1 55,9 4

1 . 39 84 18 0 3 3 55,8 5

1 . 36 35 2 1 3 3 57 ,6 7

1 . 37 24 ^ t 3 0 5S .2 9

1.3716 6 3 o 0 68,3 3

1 . 35 75 2 1 6 0 59.14

1. 32 89 3 6 0 2 70.8 5

1 . 32 4 3 ^ 4 1 3 71.13

1 . 321

1

6 6 3 1 71.5-'

A

Calculated Pattern (Integrated)

d (A) / 2d(°)

1.3113 1) 6 1 2 71.91

1,3115 2

4 4 2 71.9 4 1.3113 2 2 5 2 71.95

1 . 3040 1 4 5 1 72 .4 2 1.2722 1 2 6 1 74 .5 2

1 » C. ^ X J cy 2 4 3 77 .4 1 1.2159 2 6 4 1 78.6 2

1 . 20 5 3 1 4 3 3 79.4 4 1.19 5 9 1 6 3 2 80.1 9 1.1887 2

8 0 0 80.7 8

1.18 81 i

14 ^ Q 80 , 6 4 1.1851 1

1 5 2 81 ,0G

1.180 9 3 2 0 4 81.4 3 1.1689 1 2 1 4 32.4 5 1.16 88 1 0 2 4 32.4 5

1 . 15 9 3 3 2 o 2 83 .2 8

1 . 1565 1 n 5 3 63 .5 2

1 . 14 37 1 8 1 1 84.67

1.1429 1 0 7 1 84.75

1 . 1348 1 6 Q 3 85.50

1.1185 1 3 6 2 87.0 5 1.1120 1 P 2 1 37.6 9 1.0846 2

4 4 90.4 8 1.0846 1 2 3 4 90 .5 0

1 . 06 80 3 ^ 6 2 92.31

1 . U 3 J t^^

•t H 1 2 93.2 6

1 . 04 86 1 0 4 4 94 .5 2

1 , 03 39 2 6 5 2 96 .3 2 1.0121 1 5 6 2 99.1 2

1 . 0071 1 ? 4 1 99.7 9

• ^ b b 5

1X

f, Q 4 1 05 . 7 2 ,9597 1 6 1 4 106.76

.9595 1 2 5 4 1 Ob .8 0

. 9544 1 6 6 2 1 07 .6 2

. 94 47 2 1 n 1 C 1 09 .2 5

1I 2 2

c 111,73

. 9057 3 8 3 3 116.5 3

. 9022 1 2 3 5 117.2 5

. 89 83 1 8 6 0 1 18 .C 7 .3969 1 4 1 5 113,3 7

. 6949 1 2 6 4 116,80

• 8843 2

4 7 7 121,18

. 86 31 1 2 9 1 121,4 4

. 8805 1 6 7 2 1 22 .0 4

. ^8 04 1 4 8 2 122,07

. 8743 1 6 5 3 123.5 3

112
Lithium Azide, LiNj (monoclinic)

Structure

Monoclinic, C2/m (12), Z=2 [ Pringle and

Noakes, 1968]

Lattice parameters

a=5.627,b=3.319, c=4 . 979i, 0 =107 . 4°[ ibid . ]

Density

(calculated) 1,83 2 g/cm®

Thermal parameters

Anisotropic [ibid.]

Scattering factors

Li° [3.3.1A]

and N 'calculated from N and N° [3.3.1A]

Scale factor

(integrated intensities) 0.04698 x 10*

Calculated Pattern (Peak heights)

d (A) I hkl

A = 1.54056 A

t.75 31 0 0 1 18.66

2.82 92 1 1 0 31.66

2.71 6 1 -2 D 1 33.02

2.69 28 2 0 Q 33 .34

2.61 100 -1 1 1 34.28

2.38 2 0 2 37.84

2.12 4 -2 0 2 42.5 8 2. OS 3 2 a 1 43.36

1 .977 2 -1 1 2 45.86

1.691 2 1 1 2 54 .1 8

1.659 8 n 2 0 55 .32

1 .629 1 5 -3 1 1 56 .44

1 .587 1 -2 0 3 56.06

1.508 3 - 3 1 2 61.42

1.415 4 -? 2 1 65.96

1.412 4 2 2 0 66.14

1 .407 1 -4 0 1 6F .40

1 . 355 3 -U 0 2 69.28

1 .297 1 1 1 3 72.86

1.188 1 0 0 It 80.6 6

1.162 1 -

1

1 4 63.04

1.070 1 -1 3 1 92.04

1 .05'* 1 -5 1 2 93.94

1.050 1 -4 2 2 94 .42

.994 1 3 1 3 101.62

Calculated Pattern (Integrated)

d (A) / hkl zec)

A = ] .54056 A

4.75 25 CI 0 1 18.6 6 2.82 31 1 1 0 31.67

2.71 6 0 _ 5 C 1 3 3 . n 2 2 . 68 26 2 0

7 7 7 C 2.61 100 - 1 1 1 54.27

2. 38 2 0 0 2 37.8 4 2.12 4 -2 0 2 42.58

2.09 4 2 0 1 4 3.35

1.977 2 -1 1 2 4 5.85

1 .691 2 1 1 2 5 4.13

1.660 1 0 n 2 0 55.31

1.629 1 8 -3 1 1 56.4 4

1 . 58S 1 -2 0 3 5 8.05

1.567 1 0 2 1 5 8.90

1 .508 4 ~

'

1 2 61.41

1.415 5 -2 2 1 65.95

1.412 7 2 2 0 66.14

1.407 1 -4 0 1 65.41

1.355 4 -4 0 2 69.28

1 . 307 1 - 2 2 2 72.21

1.297 ? 1 1 3 72.87

1.214 1 2 0 3 78.74

1.188 1 0 c 4 8 0.66

1.162 1 -1 1 4 8 3.03

1 .084 1 1 3 0 90.6 1

1.071 1 -1 3 1 92.0 3

1 .054 2 -5 1 ? 93.94

1 .050 2 -4 2 7 94.42

1.038 1 1 1 4 95.8 1 .998 1 -5 1

3'

.994 1 -2 0 5 101.5 8 .994 1 3 1 3 101.63

.966 1 0 2 4 10 5.73

. 952 1 -3 3 1 108. CO

. 947 . 1 - 1 1 5 108 .9 1

. 929 1 - 3 1 5 112.03

. 903 1 -5 0

7 117.00

Reference

Pringle, G.E. and D.E. Noakes (1968). The

crystal structures of lithium, sodium,

and strontium azides. Acta Cryst. B24,

262-269.

113
Lithium Borate, Li2B407 (tetragonal)

Structure

Tetragonal, I4i cd (110), Z=S [Krogh-Moe,

1968]

Lattice parameters

a=9.479±.003, c=10 . 280± . 004 A [ibid.]

Density

(calculated) 2.43 2 g/cm^

Thermal parameters

Isotropic [ibid.]

Scattering factors

Li"-, 0°, B° [3.3.1A]

Scale factor

(integrated intensities) 7.114 x 10*

Reference

Krogh-Moe, J. (1958). Refinement of the

crystal structure of lithium diborate,

Li20°2B303, Acta Cryst. B24, 179-181.

Calculated Pattern (Peak heights)

d (A) I

A = 1.54056 A

4.736 c 2 0 0 18.72

4.C77 100 1 1 2 21 .73

3.917 1 2 1 1 22.63

i . 4 cS 10 p u 2 25.5 4

2 .665 35 2 1 3 33.6 0

2.539 34 3 1 7 34.6 2 2.S7C 7

n a 4 34 .88

?. 5it7 3 2 1 35 .20

2.370 3 0 a 37.94

2.?b-i 1 2 0 4 39.68

2.2'*'* 7 1 1 4C . 1 S 2.152 1 4 0 ? 41.94

2. 120 2 4 2 D 42.62

2.ces 6 3 2 3 43.34

2 . C t 9 1 4 3 3 2 44 .1 6

Calculated Pattern (Peak heights)

o d (A) I hkl

A - L.oq-UDO n. 2.040 9 ? 2 ^ 44 .38

1 .959 6 a 2 2 46 .30

1.951 "3J 1 4 LiH cO •

t^J nU 1.909 5 1 3 U 7 • 6 0 1.865 1 3 1 4 fi . 8 0 1.350 3 2 1 5

1 . 743 2 5 1 2 52,28

1.742 2 0 4 5 2.48

1.735 2 1 D <::? • 7/ ^9 1.559 7 3 3 + 1.635 4 4 2 4 56 .20

1 .520 3 3 2 5 56 .80

1.511 2 0 6

C 7 19 1.566 c 2 7 C 3 Q /i

1 . D D u 5 3 2 5 9 • f> Q 1.541 6 1 1 60.00

1.533

I

4 1 5 1.499 6 2 0 b I • o b 1.487 7

1 6 D «1 • .J O 1.455 5 4 1 b J • H H 1.400 1 5 3 1 56 .75

1.383 u 9 6 57.40

1.337 5 2 5

1 7 Q ^ 5 2 4

1

1 . ^? c nIJ 1 D

7 C "Z Q

1.2420 1 6 1 5 76 .66

1.2376 4 1 7 75.93

1 . 2097 7 3 2 79.10

1 . 2054 1 6 1 79.44

1 . ibao 1 7 4 1 82.5 2 l.lbl6

i D G 5 83-08

1.1275 [: 2 7 86 . 1 3

1 n Q A ^ 4 8 1.0774 7 5 2 91.28

1 .0751 £ 0 4 91.42

1.0598 3 4 L' 93 .24

1.0570 c, 1 8 93.56

1 .0258 g 1 2 97.34

1 .0245 o 6 4 97.50

1.02 30 2 4 1 9 97.70
Lithium Borate, 1126407 (tetragonal) - continued

Calculated Pattern (Integrated)

0 d (A) / hkl 2 do

5 2

n 18.71

^4.073 IGO 1 1 2 21.77

3.919 1 2 2 1 22.6 7

3 . 84 3 1 2 0 2 25.54

2 .665 3 9 2 1 3 33.60

2.589 39 1 2 34 .6 1 2.570 6 0 14 34.88

2.547 4 7 2 35.21

2.370 3 4 0 0 37.94

2.259 1 2 0 4 39.8 7 2.244 8 14 1 40.16

2.152 2 14 0 2 41.95

2.120 2 4 2 0 42.52

2.086 8 3 2 3 43.34

2.049 1 7 3 3 2 44.16

2.039 1 0 2 2 14 44.38

1 . 959 8 2 2 46.30

1.951 7 1 1 4 46.51

1.909 7 4 1 3 47.59

1.864 1 4 3 1 48.81

1.850 3 2 1 5 49.2 1 1.748 2 5 1 2 52.29

1.742 2 4 Q 4 52. 4 S 1.735 8 c 2 1 52 . 7 2

1 .660 5 1 1 6 55.30

1.559 6 14 3 3 55.34

1.635 6 14 2 If 56.2 1

1 . 620 5 7 2 1^ 56.80

1.611 1 2 J 6 57.1?

1.580 1 6 a 0 58.36

1 .565 1

-> 7 58.94

1 . 550 1 7

c. 59.60

1.541 2 1 59.9 9 1.533 1 4 1 5 60.3 5 1.499 3 & 2 0 61.85

1.487 2 11

rc 52.37

1 . 465 1 c

i 5 3.43

1 .400 1

rD7

1 66.77

1.388 3 14 g 57.39

1 . 374 1 5

7 4 5 8.20

1 . 34 1 1 7 1 0 70.14

1.337 1 c 2 5 70.3 5 1. 315 1 8 4 0 71.75

1.295 3 6 2 4 73.02

1.260 2 5 1 6 75.38

1.24 1 J 2 D 1 5 76 .6 7 1.237o 1 4 1 7 7 6.98

1 .2097 3 7 3 2 79.10

1 .2053 1 6 5 1 79.4 5 1.1886 1 7 1 4 8 0.73

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

1.1611 1 7

\ g 8 1.4'

1.1793 1 5 3 6 31.^6

1 . 1 703 1 6 4 4 82.32

1.168 1 1 7 4 1 82.5 1 1.1645 1 6 3 5 82 .8 2 1.1614 c

n D

1 .1276 2

c 2 7 86.17

1 .1202 1 7 3 4 86.8 9 1.1121 1 7 4 3 87.68

1.098b 1 4 2 8 89.01

1.0774 2 7 2 91.27

1 . D76D 2 8 0 4 91.4 3

1 .0598 1 e 4 0 93.24

1 .0571 1 1 8 93. 5&

1 .0257 3 9 1 2 97.35

1 . 0245 1 5 6 4 97.50

1.0229 ? 4 1 9 9 7.70

1.0070 1 7 3 6 99.80

. 8806 1 3 2 1 1 122.0 3 .66 16 1 0 10 126.75

.8431 1 6 6 8 132.03

. 8294 1 8 5 6 1 35.45

. 8237 1 3 1 1 2 138.5 1

. 3230 1 10 5 3 138.75

.8207 1 1 1 3 2 139.5?

. 7926 1 7 3 IC 152.74

. 7833 1 Q 3 8 155.13

.7838 1 in 5 5 158.68

115
Magnesium Selenite Hydrate, WlgSeOo-SH.O (hexagonal)

Structure

Hexagonal, R3 (146), Z=3 [ Weiss et al.,

1966]

Lattice parameters

a=8.944±0.008, c=8 . 93 6±0 . 008A [ibid.]

Density

(calculated) 2.090 g/cm= [ibid.]

Thermal parameters

Isotropic [ibid.]

Scattering factors

Mg° and O"^ [3.3.1A]

Se° [3.3.1B] ,

Scale factor

(integrated intensities) 6.841 x 10*

Additional patterns

1. PDF card 20-687 [Leshchinskaya and Selivanova , 1966]

Reference

Leshchinskaya, Z.L. and N.M Selivanova,

(1966) . Thermodynamic properties of magnesium selenites, Russ, J. Inorg. Chem.

(English Transl. ) 11, 143-145.

Weiss, R. , J. -P. Wendling,and D. Grandjean

(1966) . Structure cristalline precise

du Selenite de magnesium a six molecules

d'eau. Acta Cryst. 20, 563-566.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

s .a 5 2 8 1 0 1 15.12

4.4 7 ino 1 1 0 19.84

? .R 70 0 1 2 22 . 96

? .S S'^ 1 1 0 2 1 25.04

? 7ft ] 7 n 0 3 29. 98

7 .q?7 29 2 0 2 30.52

? .78^ 3 2 2 1 1 32.14

2 .S 8? F, 3 0 0 34.72

? .a 79 9 1 1 3 3f . 20

? .U U9 2 1 2 1 - 2

2 .?^f. 2 2 2 0 40. 30

? .1 1 1 0 4 47.06

? .089 5 1 3 1 43.28

1 .951 4 3 0 3 + 46.50

1 .9 1 7 1 3 - 2 + 46.90

1 .89? 1 4 0 1 4 8 . 04

1 .788 4 2 2 3 + 51.04

1 .77fi 1 5 2 1 4 + 5 1 .40

1 .7U5 3 3 2 1 52.46

1 .fi 90 9 1 4 0 + 54 . 2?

1 .S51 4 2 3 2 + 55.62

1 .6?:^ 1 2 0 5 56,68

1 . 5 U 9 14 1 3 4 + 59.66

1 . S ?5 2 2 1 - 5 + 60.6 6

1 U Q 1 J 5 n 6 2.22

1 .4 70 4 4 1 3 63. 20

1 .463 3 4 0 4 + 6 3.52

1 .4 4 S J 4 2 - 1 64.44

1.413 2 1 1 6 + 66 .06

1.391 ^

5 2 14 67.26

1 .3 74 1

1 3 - 5 68.20

' .328 2 1 5 2 + 70.88

. ? 90 2 f, 0 n + 73.30

1 . 2 fin 1

•J5 4 — 1 7^. 34

1 .240 7 2 2 ft + 76. 84

1.225 2 3 4 2 + 7 7.96

1 .1 85 1 n f> 3 8 1.12

1 .1 70 1

1 2

- 7 82.32

1.142 1

1 f> - 2 84.82

1 .1 17 1 4 1 6 + 87.16

1 .1 Of; 1 3 4 - 4 88.26

1 .098 1 3 1 - 7 8 9.14

1 .0 44 1

f, 2 - 2 95.06

116
Magnesium Selenite Hydrate, IVIgSeOo-eHoO (hexagonal) - continued

Calculated Pattern (Integrated)

0 d (A)

YI hkl

X = 7.54056

S .8 5 7 7 1 0 1

1 5. 17

<* .U 7 10 0 1 1 n 1 9. 84

3 « 8 70 6 9 n 1 7 <r <c • tIo 3 . S 5 3 1 ? 0 7 1 o c n /I 7 » 9 79 1 9 n 0 3 Or Q^ m 07^ i

? .97fi 3 H 7 0 2

? .78? 3 8 7 1 1 5?. IS

O COT 7 3 0 0 J • r 7 79 1 0 1 1 3

"? c on

7 .'4 79 1 1 1 - 3

7 c on b b • /I

)

7 .a '*9 3 1 ? 2

7 .(»(»9 2 4 7 1 - 2

7 .7 3& 7 7 n 4 0.30

7.147 7 1 0 4 4 7.06

7 .0 89 6 1 3 1 4 3.28

1 .95] 1 0 3 3 46. 51

1 .951 4 3 0 3 4 6. 51

1 .9 3R 5 3 1 7 4 6,89

1 .9 3fi 1 3 1 3 - 2 4 6.89

1 .9 35 F, 0 7 4 4 6,91

1 .893 ? 4 0 1 4 8, 03

1 .788 4 7 7 3 5 1.03

1 .7 fiS 1 7 7

- 3 5 1.03

1.7 77 7 n 4 7 5 1.38

1 .7 7fi 1 3 ? 1 4 5 1.41

1 .776 6 1 7 - 5 1.41

1 .7U3 3 3 7 1 5 2.46

1 .7a3 1 7 3 - 1 5 7.46

1 .7ai 1 0 1 5 5 7. 50

1 .fi 90 5 4 1 0 5 4. 77

1 .n90 6 1 4 0 54. 77

1 .f;5i 3 7 3 2 5 5.61

1.651 3 3 7 - 7 5 5,61

1 .5 73 1 7 0 5 5 6.68

1 .5 48 3 1 3 4 5 9.66

1 .5 ua 7 3 1 - 5 9. 66

1 .575 1 J 7 6 n. f 6 1.5 75 7 7 \ - 5 6 0.66

1 .« 91 7 3 n 6 7.73

1 .U 70 7 14 1 3 6 3.70

1 .4 70 1 1 4 3 6 3. 70

1 .u 70 1 1 4 - 3 6 3. 70

1 .4 70 1 4 1 - 3 6 3. 70

1 .4 614 7 5 0 7 6 3 . 1

1 .« 63 7 4 0 4 6 3.53

1 .« U5 1 7 4 1 6 4.45

1 .U 1*5 1 4 7

- 1 64.45

1 .4 13 7 1 1 6 6 6.07

1 .4 13 1 1 1 - 6 6 6.07

1 .391 ? 4 7 7 6 7.25

A

Calculated Pattern (Integrated)

/Ia /A I (/if

TI nRl ZdC)

A = 1.54056 A

1.3 91 7 7 4 - 2 6 7.25

1 .'91 3 3 2 4 6 7.27

1.3 91 2 7 3 - 4 6 7.77

1 .3 74 1 1 3 - 5 6 8.20

1 .3 78 2 1 5 2 7 0. 89

1 .3 78 1 5 1 - 2 7 0. P9

1 .791 3 6 0 0 7 3. 26

1 .2 90 1 n 3 6 7 3. 32

1 .2 90 1 3 0 6 7 3. 32

1 .261 2 3 4 - 1 7 5.33

1 .240 1 5 2 0 7 6- 78

1 .740 7 7 5 0 7 6, 78

1 .7 40 7 2 2 6 7 6,84

1.7 75 2 3 4 7 7 7,95

1.7 74 1 4 2 — 4 7 7,97

1 .1 84 1 0 6 3 81.13

1 .1 70 1 1 2 - 7 8 7. "^4

1 .1 42 1 1 6 - 2 84,83

1 .1 17 1 4 1 6 87. 15

1 .1 17 1 4 1 - 6 3 7.15

1 .1 06 1 3 4 - 4 8 8. 76

1 .097 1 3 1 - 7 89. 16

1 .044 1 6 2 - 7 9 5. 05

.976 1 2 7 - 2 112.62

117
Mercury Sulfide Chloride, alpha, Hg3S2Cl2 (cubic)

Structure

Cubic, I2j^3 (199), Z=4 [Frueh and Gray,

1968]

Lattice parameters

a=8. 949±.002A [ibid.]

Density

(calculated) 6.827 g/cm° [ibid.]

Thermal parameters

Isotropic [ibid.]

Polymorphism

This form is one of three polymorphs,

[ibid.]

Scattering factors

Hg°, S°, Cl° [3.3.1A]

All values were corrected for anomalous

dispersion using the corrections given

by Cromer [1965]

Scale factor

(integrated intensities) 120.2 x 10*

Additional patterns

1. PDF card 20-737 [Carlson, 1967]

2. Aurivillius, K. [1967]

Reference

Aurivillius, K. (1967). An x-ray single

crystal study of HgaSsClg, Arkiv Kemi

26(6), 497-505.

Carlson, E„H. (1967). The growth of HgS

and HgaSgCls single crystals by a vapor

phase method, J .Crystal Growth 1, 271-277

.

Cromer, D.T. (1965). Anomalous dispersion

corrections computed from self-consistent field relativistic Dirac-Slater wave

functions. Acta Cryst. 18, 17-23.

Frueh, A.J. and N. Gray (1968). Confirmation and refinement of the structure of

HgsSaClg, Acta Cryst. B24, 156-157.

Calculated Pattern (Peak heights)

o d (A) / hkl

A = 1.54056

6.330 43 1 1 0 13.98

14 2 0 0 19.82

3.65'* inn 2 1 1 24.34

J » 1 b H

11 2 2 0 . 1 U 2.829 n I 3 i 1 • 0 U 2.583 36 2 2 2 34.70

2.391 24 1 2 3 37.58

2.237 2 4 4 0 0 40.28

2.109 2 0 4 1 1 •f 4 2.84

2.001 6 4 2 0 4 5.28

1 .908 3 3 3 2 47.62

1 .827 1 4 2 2 49.88

1 . 75S 3 2 2 1 3 4 52.05

1.63 36 1 0 5 2 1 56 . 26

1.5819 5 4 4 0 58.28

1 S 4 3 3 + 60.26

1 .1*317 1 4 4 2 62.18

1.4516 9 2 3 5 + 64,10

1 . 1 5 1

-3 £. 0 2 6 6 5.96

1 . 3807 5 4 1 + 6 7.82

1 . 3U90 2 6 2 2 69.6 4 1.3194 2 6 3 1 71.44

1 . 265E r

1 7 + 74.98

1.2177 6 3 3 7 8.48

1.1959 2 2 4 6 80.20

1.1365 3 1 5 6 85 .34

1.1015 3 4 1 88.74

1.0852 1 8 2 0 90.44

1.0695 1 3 5 6 * 92 - 1 4

1 .0103 3 1 3 8 * 95.54

.94 34 1 7 5 4 109.48

.9230 1 9 3 2 + 113.14

.3775 1 8 6 2 + 122.76

.8382 1 1 7 8 1 33.5b

.8102 1 9 5 4 + 143 . P 8

.7972 1 3 O 9 15U. 12

A

118
Mercury Sulfide Chloride, alpha,

Calculated Pattern (Integrated)

d (A) I hkl

A = 1.54056 A

C 7 "5 ft J o 1 1 0 13.98

".UTS 1 3 2 0 19.8 3 3.653 100 2 1 1 24.34

3.164 1 2 2 0 28. 18

2.830 53 0 1 3 31.59

^ . b o J

iiH nU 2 2 2 34.70

2.392 7 3 2 i 37.58

2.392 20 \ 2 3 37.58

2.237 28 4 0 0 40.28

2.109 1

1

3 3 0 42.64

2.109 1 3 (i 1 1

tx* ^

0 0 ti • <3 *4 2.001 9

yC nu 45.28

1.908 3

•IJ 7 c. 47.62

1 .827 1 2 2 49.88

1.7550 6 '4 3 1 52.07

1.7550 2 ' 3 If 5 2.07

1 .6339 12 5 2 56.26

1 .6339 1 1 2 5 56.26

1 .5820 7 14 4 0 58.28

1 .5317 1 5 3 0 60.25

1 c "I ii 7 Q 4 3 3 60.2 5

1 .531*7 1 Q 3 5 60.25

1 .'915 1

t( 2 62.19

1.14517 5 6 1 1 64 .09

1.'4517 3 5 3 2 54.09

1 .'•517 5

C

1 .fl50 2 Q

CD 65.96

1 . 3809 2

C 1X 67.81

1.3809 2 1 4 5 67.8 1

1 . 3'491 3 6 2 2 69.6 3

1 . 31 95 3 £ 3 J 1 .3195 1 1 3 g 71.4 3

1 .2917 1

14 t| 73.2?

1.2656 2 5 4 3 74.98

1 .2656 2 0 1 7 74 .98

1 O £L C C I 5 5 0 74.98

1 .2656 1 7 1 0 74.98

1 .2656 2 3 4 5 74.98

i.2mo 1 6 4 0 76.73

1.2178 1 6 3 3 78.47

1 .1959 2 2 4 6 30.20

1 .1751 1 0 3 7 81.92

1 . 1365 1 7 3 2 85.34

1 .1365 3 1 5 6 85.34

1.1015 1 5 5 4 88.74

1.1015 3 7 4 1 88.74

1.1015 2 1 4 7 88.74

1 .0852 2 P 2 0 90.4 4

1 .0696 1 6 5 3 92. 1 3

1 .0696 2 3 5 6 92. 1 3

Hg3S2Cl2 (cubic) - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

1 .054 6 11 Q

c. 93.83

1 .0403 1

-»1 c nU 95.54

1 .0403 2 7 4

7 95.54

1 .0403 2 1 3 8 95.54

.9883 1 8 3 3 102.42

.9764 11 2 4 8 1 U H • i 0 .9433 2 7 5 4 109.49

.9230 1 9 3 2 113.13

. 9230 1 3 0 7 113.13

.8949 1 0 6 8 116.80

• 8 7 7 5 1 Q 2 1 0 122.75

.8775 2 8 6 2 122.75

.3382 1 1 7 8 133.57

.8309 1 4 6 8 135.96

.8169 1 2 4 10 141.09

.8169 1 10 4 2 141.09

.8102 1 9 5 4 143.88

.3102 1 3 7 8 143.88

.7972 1 1 5 10 150.1

1

.7972 2 1 1 2 1 150. 1 1 .7972 2 3 6 9 150.11

119
Potassium Niobium Fluoride, K2NbF7 fmonoclinic)

Structure

Monoclinic, P2i /c (14), Z=4 [Brown and

Walker, 1966]

Lattice parameters

a=5,846±.003 ,b=l2.693±.006,c=8.515±,004A

0=90,0° ±0.1° [ibid.]

Density

(calculated) 3.197 g/cm^

Thermal parameters

Isotropic:Nb 1.064;K(1) 1.916;K(2) 2.048

F(l) 1.850;F(2) 2,042;F(3) 2.008

F(4) 2.101;F(5) 3.100;F(6) 3.673

F(7) 2.344

Scattering factors

k"" [3.3.1A]

[3,3.1A]

F° [Cromer and Waber, 1965]

Scale factor

(integrated intensities) 7.495 x 10'*

Additional patterns

1. PDF card 18-1013 [ Mukhtar and Winand,

1965]

Reference

Brown, G.M. and L.A. Walker (1966) . Refinement of the structure of potassium heptafluoroniobate, KsNbF, , from neutrondiffraction data, Acta Cryst.20, 220-229.

Cromer, D.T. and J.T. Waber (1965). Scattering factors computed from relativistic Dirac-Slater wave functions. Acta

Cryst. 18, 104-109.

Mukhtar, A. and RoWinand (1965) . Etablissement, par analyse thermique et aux rayons X, du diagramme des phases du system

KF-KgNbF, , Compto Rend. 260, 3 674-3 676.

Calculated Pattern (Peak heights)

a (A) 1I 2dC) ^ A = 1.54056 A

7 . ne 7 0 1 1 12.52

6. 35 7 J 2 0 13.94

5.85 1 0 0 15.14

5.31 1 I u 16.6 8 5.03 100 0 2 1 17.42

4 . 50 4? 1 1 1 + 19.70

4. 2£ 0 0 2 20 .8 4

4 , 04 1 0 1 2

7 9 n n 3.637 ! 2 1 + • 1 0 i. 789 0 3 1

3.537 3 p 2 2 25 .16

3 . 4 U 0 34 -1 0 2 + 2b .88

3 . 42 7 67 1 3 0 3.321 6 4 1 1 2 + 3.180 4 1 - 1 3 1 28.0^

3.025 1 -1 2 ? 29.50

3.002 7 0 3 2 29.7 4

2 . S 7 4 1 0 4 1 30.02

2.323 1 b c. 0 0 30.56

2.789 1

1 4 0 32.06

2. 701 3 -2 1 1 + 33.14

2.570 4 r 3 2 33.54

2 . B5 4 2 2 2 0 3 3.74

2.^50 1 4 I

3 3.80

2,590 2 -' 2 34 .60

2. 54 5 2 0 4 2 35.24

2.535 3 -? 2 1 3 5.38

2. 503 S 1 1 3 + 35.84

2.43 3 2 0 5 1 36,92

2.410 - 7 '^ 2 + 37.28

2. 367 1 - 2 1 2 37.98

2.328 6 1 5 0 38 .64

2.314 S - 2 3 1 + 38.68

2.253 1 2 - 2 2 2 39.96

2.247 8 1 5 1

11 n in

2 . 1 a b 2 1 3 3 41.25

2.149 3 2 4 0 42.00

/ . 1 / T 2 Q Q 14 42.4 2 2.116 7 1^ 7 42.7 0 2.099 1 4 0 1 4 4 3 0 6

2.094 ~ ^

7 y

c 4 3.16

2.085 c 2 4 1 + 43.56

2.05 3 1 6 n 6 1 44 .03

2.018 1 0 2 4 44.38

2.00 0 4 1 0 4 + 4 5.30

1.989 c -1 4 3 + 45.5 6 1.97c 4 1 1 + 45 .fc 6 1.939 1 7 2 2 3 + 46.8 2 1.919 1 3 4 2 + 47.32

1.90 S 4 I 0 + 4 7.62

120
Potassium Niobium Fluoride, K2NbF7 (monoclinic) - continued

Calculated Pattern (Peak heights)

a (A) 1 hbl 26C)

A = 1.54056 A

1 . ^7 5 7 -3 1 1 4£ .4 2

1 . S 3 S \ -2 3 3 4 9 . P- 4 1.820 ? - 3 2 53.08

1 . B 0 6 3 n 50.42

1 . 8 0 G 4

c 3 5 0.65

1 . 770 9 3 3 D + 51 .60

1 7 R i 3 ^ • U O

1 • 74 fe 2

_ ^ 2

1 7 7!? il J. n + ^ tl • O 'J

1 7 9 1

c. nL H T -> 1 • 1 o

1.71i4 2 2 6 n 53.4 2 1.705 2 - 2 1 4 + 53.70

1.597 8 -

1

7 1 + 5 3.98

1 . 69 3 6 -

1

4 4 + 54.14

1 . B S 8 3 1 5 54.30

1.683 9 -2 D 1 + 54 .5 8

1 • 64 5 1 0 2 "' 55.84

- 1.634 3 ~ 3 2 + 56.24

1.530 3 - 1 b 3 55.42

1.622 3 -

1

1 5 + 56.72

1 . 604 1 1 7 2 57 .40

T ^ Q (1 1 . D ^ H

7

-3 2->

1 J +

1 ^ o n J o c 1.586 ;^ Q DO . 1 ij 1.583 _ 1i 5 + J c . ^ ^ 1.580 3 3

c 58.35

1.571 2 \ 58.72

1.556 J — 3 2

7 59.^3

1 . S4 7

7 _ -? 2 + 59 7 2

1 . S 2 S 1X 7_>

1 .525 1 3 5 + 60 .5 8

1 C 1 7 1 . T 1 i 4 4 4 + 51.22

1.502 1 3 - 51.72

1.487 1 3 8 2 62.42

1.476 u -1 7 3 + 52.60

1 .46 7 3 2 6 3 + 53.34

1.461 3 4 0 5 3.62

1.453 3 2 54.07

1.433 2 2 5 65.02

i . 4 1 4 2 - 3 6 1 + 55.04

1.410 2

n 1 5 65 .22

1 • u S J 66 .50

1.402 2 -3 2 4 + b b . 5 5 1.390 1 -2 7 5 57 .37

1 . 382 1 4 2 57.74

1.375 4 -1 5 + 67 .90

1.371 1 1 9 0 66.36

1.353 1 -4 3 1 58.80

1.351 1 7 3 4 56 .94

1.358 2 3 5 3 + 69.14

Calculated Pattern (Integrated)

r

i hkl zdc)

A = 1.54056 A

7.07 2 0 1 1 12.5 1 6.35 2 n 2 0 13.94

_> . O D

7 1 3 Q 1 14 5.31 5 8 1 1 0 16.58

5 , n Cj 1 G 0 2 1 17.41

4.51 28 1 1 1 19.6 8 4.51 1 8 - 1 1 1 19.59

4.25 4 3 n 0 2 23.85

4.04 2 1 2 2 2.00

3 . ? 3 8

c 1 2 1 23.15

3.838 1 -1 ? 1 23.15

X 7 W ^ p 3 1 97 tx ^

J

7 . QJ J7 Cb 7J 2 2 9 *^ 17

7 tl tl Q 2 9 c: c 7

7 a ij J . H 4 9 1 _ J Q 2 9 C C 7

3.425 68 1 3 0 7b. -il

i

1 2 9 c c 9

X 7 9 9 9 Q — \ 2

7 1 Q p, 1 o

i o 3

1 2 8.04

3 • 1 8 0 2 7

7 1J 2 8.34

3.173 9 0 4 a 28,10

3 • n 2 s 1 1 7

c. / 2 9.50

3 • 00

1

3 Li 7J c 2 9.74

2 • S 7 3 1 n 4

1i 3 0.03

2.923 1 9 2 0 0 30.56

2.783 1 1 4 0 32.07

2 . 70 1 1

-J i I 3 3.14

2.701 2

~ c i I 3 3.14

2 . 7 Q 5

1I 7J 3 3.54

9 ' c: K . O 3 D i 2 ? 7 77

2 . oSO 1 -1 4 1 33.7 9

t. . J _* 1

"5 2

7 34.59

9 C ii ii. c . H H

9 £4 2

^P . 9s 7-J D

7 2

7 r: 7 p 9 c: n ?

. 9 U J q J 3

2. 5C3 1 - 1 1 7 35.84

2.433 o 0 1 7 c; ^9

7c. 2 9 77 9 2.410 c _ 9 nJ / 3 7.28

2.357 1 — 2 1 7 3 7 . b 8 2.333 1 1 4 2 38.5 6 2. 229 7 1 5 D 3o .5 3 2.314 2 2 3 1 3 8.88

2.314 8 -2 3 1 3 6 . 8 2.253 7 2 2 9 3 9 . 9 'J 2.253 1 D

— 2 2 7 39. S 9 2. 245 1 1 3 1 40.11

2.186 2 1 3 3 41.2 6 2.150 4 2 4 0 41.99

2.129 3 n p 4 42-4 3
Potassium Niobium Fluoride, KoNbF; (monoclinic) - continued

Calculated Pattern (Integrated)

d (A) / hkl ^ C7 ( 1 A = 1.54056 A

2.116 5 D 4 2.71

2.116 3 0 s 0 42.7 1 2.099 18 0 1 4 43.05

2 . eg'* U 2 3 2 43.17

2.094 1 3 -2 3 2 43.17

2 . 084 4 4 1 43.37

2.084 2 -2 4 1 43.37

2.053 2 2 n 6 1 44.07

2.043 1 -1 5 44.3 0 2.018 1 0 2 4 44.87

2. 000 3 1 0 4 45.30

2.000 2 -

1

0 4 45 .30

1.989 3 1 4 3 45.56

1.989 4 -1 4 7 45.55

1 .976 3 1 1 4 45.8 9 1.976 2 -

1

1 4 45.8 9 1.939 14 2

-5 46.82

1 .939 6 — / 2

-2 46.82

1 .937 2 1 6 1 46.85

1.937 5 -

1

0 1 46.8 6 1.919 1 1 2 4 2 47.33

1.319 7 - 2 4 2 47.3 3

1 . 908 4 1 2 4 47.6 3

1 . 908 1 -

1

2 4 47.6 3 1.879 2 -3 1 1 48.4 1

1.835 1 -2 3 3 4 9.64

1.820 3

- 3 2 1 50.08

1.803 3 1 3 4 50.4 2 1.800 <4 1 5 3 50.6 7 1.772 1 3 0 2 5 1 ."^ 4 1.772 6 - 3 0 2 51.5 4 1.770 9 3 3 0 51.6 0 1.755 3 3 1 2 52.07

1.755 2 -3 1 2 52.07

1 . 74 8 2 -2 2 5 2.30

1.733 2 3 3 1 S2.73

1.733 3 - 3 3 1 5 2.73

1 .732 3 1 7 0 52.8 2

1 . 72 1 14 2 0 4 53.18

1 . 72 1 2

-1 0 4 53.18

1.714 1 2 6 0 53 .4 2

1 . 707 1 3 2 2 53.6 6 1. 705 2 -2 1 4 53.7 1 1.697 6 -1 7 1 53.98

1 .697 4 1 7 1 53.38

1 . 696 1 n 6 3 54 .02

1.692 2 1 4 4 5 4.16

1.692 2 -

1

4 4 54.16

1.588 2 1 5 54 .3 1 1.680 8 -2 6 1 54.5 6

Calculated Pattern (Integrated)

d (A) / hkl zdc)

A - 1.54056 A

1 c fl n a

1I D H . T 0

1 . 6i«S 1 2 5 55.8 5 1.634 2 3 2 56.24

1.634 3 -3 3 2 56.24

1.629 1 -1 c; 3 56.4 4

1.622 2 1 1 5 56.72

1.622 3 -1 1 5 56.72

1.604 1 1 7 2 57.39

1 . S94 1 -2 3 4 57.79

1.594 2 3 1 3 57.8 0 1.590 1 6 2 5 7.95

1.587 2

ri S 0 58.09

1 .583 1 1 2 5 58.2 2

1 .583 2 -1 2 5 58.22

1.580 2 0 3 5 58.36

1.571 2 1 5 4 5 8.72

1 .571 1 -

1

5 4 58.7 2 1.557 2 -3 2 3 59.29

1 . 547 3 -3 4 2 59.7 2 1.546 2 3 5

r) 59.78

1.528 1 7 3 6 0.54

1.525 1 1 3 5 60.6 7

1 . 525 1 -1 3 5 60.6 7 1.513 5 2 4 4 5 1.22

1.513 2 - 2 4 4 61.2 2

1.502 2 3 7 3 61.71

1.487 2 0 8 2 62.4 1 1.478 3 1 7 3 52 .0 0 1.476 7 - 1 7 3 52.8 0 1.467 3 2 6 3 63.34

1.467 1 -2 3 6 3.34

1.462 4 4 0 0 6 3.61

1.453 1 3 5 64 .0 3 1.433 2 2 2 5 55.01

1.414 1 0 5 5 56.00

1.413 2 — 5 6 1 5 6 . C 5 1.410 1 n 1 6 56.21

1.405 1 4 2 1 66.5 1 1.402 1 2 u 6 . 6 b 1.402 1 _ 2 2 4 66.66

1.390 1 -2 3 5 67.32

1.382 1 4 G 2 67.7 3

1 . 580 1 n 7 4 57.8 4

1 . 379 2 1 a 6 57.9 1

1 . 379 3 - 1 0 6 5 7.91

1.371 2 1 3 0 58.37

1 . 364 1 -<4 3 1 68.79

1.361 1 3 3 4 58.54

1.358 1 5 5 T 59.14

1.358 1 - i 5 7 59.14
Reserpine, C33H40N2O9 (monoclinic)

Structure

Monoclinic, P2i(4),Z=2 [Karle and Karle,

1968]

.

Lattice parameters

a=14.45±.02, b=8.98±.02, c=13 . 3 7± . 02A

,

3=115°12 '±15 ' [ibid.]

Thermal parameters

Anisotropic [ibid,]

Density

(calculated) 1.287 g/cm= [ibid.]

Scattering factors

C°, N°, 0° [3.3.1A]

Scale factor

(integrated intensities) 4.708 x 10*

Additional patterns

1. PDF card 9-718 [Rose, 1954]

Reference

Karle, I.L. and J. Karle (1968). The crystal structure of the alkaloid reserpine,

C33H40N2O9, Acta Cryst. B24 81-91.

Rose, H.A. (1954). Crystallographic Data.

83 .Reserpine, Anal. Chem. 26 1245.

Calculated Pattern (Peak heights)

H /A 1 r

1 UK ! 260 „ A = 1.54056 A

13.06 47 1 0 0 6.76

IP in 4 4 0 0 1 7.30

11.68 I u -

1

0 1 7.56

7.13 S b 1 0 1 + 11.90

7.20 10 0 Q I 1 12.28

6.68 5 -1 0 2 1 3.24

5.53 5 2 Q Q 13.54

6.05 5 Q n c. X H . D H 5.73 4 5

1L

1X11 1 !> . H b 5.60 3 _ 2

111I

1 c: op X !> . 0 ^

5.36 33 -1 1 2 16.54

5.29 9 cp 11 nLJ 1 C 7 C 5.02 6 9

nu1i C i f • 0 D

t .30 1 3

1I 1 0 « U 0 '.77 60 1I nu

0

£. ID CD

4.58 5 -3 0 2 IS. 36

4 . < 9 5 3 Q £. nu X ? . f 0 .42 4 _ J Q pn n ft < . 36 3 _ 2 g

"J

<C U . J 0 4.33 5 2 20 5 0

4.25 38 1 2 0 20.90

4.21 2 2 Q 2 ] + 21.08

4.19 3 5 - 1 2 1 21.18

4,08 f - 3 1 2 21.76

4.03 i 5 0 0 3 22.02

3.97 1 -1 1 3 22.40

J . y ^ 4 -2 1 3 22.6 6 3.90 •75 - 3 0 3 22.78

3.84 1 6 1 2 1 2 3.12

3.80 1 6 — 2 2 £ J . ^ 0

3.73 27 -1 2 2 23.85

3.68 4 nu 1

"2J

0 (1 1 0 3.64 2 3 n 1X H . H D 3.60 . 4 u c. <r 4 • b 0 3.58 1 8 ~ J) i 24.85

3.46 1 3

1 0 3 25.72

3.44 1 ?

-> c 1 2 25.90

3.37 3

3 1 1 26.4 2 3.33 4 — 4 1 2 26.76

3.31 3 - 4 1 1 26.92

3.27 8

4 0 0 27.26

3.23 7 1 1 3 27.50

3.20 6 - 3 4 27.82

3.13 3

3 2 0 + 28.52

3.12 4 -4 1 3 28.60

3.07 2 - 1 1 4 29.06

3 .02 1 0 0 4 29.52

3.02 1 - 3 1 4 29.53

3 . no 2 0 2 3 29.75

2.9 0 2 -1 3 1 30.60

123
Reserpine, C33H40N2O9 (monoclinic) - continued

Calculated Pattern (Peak heights)

c d (A) / 200

A = L7 .OH' '^iin'^A UO A 0

2.86 t 4 0 1 31.20

<1 • 0 1 2 — c nU

7 31.86

^ • 0 U 2 _ 4j y

c. ^9 7 fi • / 0 2

1i

'X ? 7 7 n

7 7 f. Q _ 2 3

1 ^7 7 A

1 1 2 3 32.64

2,73 2

- 1 3 2 32.76

2.72 3 Q 32.88

2.70 1 a 14 33.10

2.68 -5 1 3 + 33.42

2.67 3 -2 3 2 33.60

t . 0 H 2

_ 11 2 J 2t • J u

P 7 1 c nu n J** 7Ii .CO7 C

7 C. Q ?

1

Jl 1i 7 ii C 7

7 Q 2 un c

2.56 1 -2 1 5 35 .OU

2 . 8 1 - 1 3 3 36.22

2 . 7 1 — 2 3 3 3 6.38

2.39 ? 3 1 3 37.60

2.38 4 1 2 37.76

2. 36 1 5 0 1 38 . 1** 2.31 1 — 6 1 3 38.98

2.30 1 — 4

7 3 9.18

ii . 3 1 _ 0£. c

c 7 Q 7/1

<L , da 1 _ 7 3 S . U 8 2.27 1 -5 1 5 39.76

5 C ^ 4. 11 n n ii 7 7 1 C 2

11 nU u . b 0

7 7 1 2

1 t| nu

^^ T t 1 • 1 0 1 2 J 1 b iiHl.ro 1 7 c

2.151 2 1 1 5 ^1 .96

7 - 2 2 + ii 7 1 £1 2 nu b 4 2.28

2 1 b 2 • 6 2.109 3 b c * 2 . 8 U

2.105 3 0 4 2 + ^2 . 9«* 2.064 2 -6 2 1 43.82

2.046 -5

e. 3 1 14 4 4.24

2.0*40 2 5 1 2 + 44 .36

2.028 1 -5 1 6 44 .64

1 .396 1 -2 4 3 45.40

1 .962 2 -4 2 6 46 .24

1 .903 1 5 2 2 47.84

1 .^67 1 - 3 1 7 48.72

1.813 1 -6 3 4 sa.i?

1 .775 1 -1 5 1 51.44

Calculated Pattern (Integrated)

d (A) / hkl zdc) 0

13.07 41 1 0 0 6.75

12.10 4 0 0 0 1 11.71 9 - 1 0 1 7.44 3 4 1 0 1 1 1 • 0 ^ 7.40 3 1 1 0 11.95

7.21 100 0 1 1 12.26

7.17 1 0 - 2 0 1 12.34

7.12 6 - 1 1 1 12.41

6.68 5 -1 0 2 13.24

6.54 5 2 0 0 13.53

6.05 5 0 0 2 14.63

5.73 48 1 1 1 15.4 5 5.60 3 -2 1 1 15.81

5 . 36 37 - 1 1 2 16.5 3 5.29 8 2 1 0 16.76

5.02 78 0 1 2 17.66

4.94 1 2 0 1 17.95

4.90 1 3 -2 1 2 18.03

4.77 70 1 0 2 18.59

4.58 6 - 3 0 2 19.37

4.49 7 1 0 2 0 19.76

4.42 3 - 1 0 3 20.07

4.36 1 -2 0 3 20.35

4.33 5 2 1 1 20.51

4.25 40 1 2 0 20.9 0

4.24 8 -3 1 1 20.95

4.21 8 1 2 21.07

4.21 1 0 0 1 21.09

4.19 34 -1 2 1 21.18

4.08 8 -3 2 21.77

4.03 1 5 0 3 22.02

3.97 1 -1 3 22.4 0

3 .92 4 -2 3 22.65

3.90 7! - 3 0 3 22.77

3.84 1 8 1 2 1 2 3.12

3.81 1 8 -2 2 1 23.36

3.73 .?8 - 1 2 2

"7 7 fit 5 • tt D 3.72 8 2 0 2

T 7 Q n 3.70 4 2 2 0 24.02

3.68 4 0 1 3 24.17

3.64 2 3 0 1 24.46

3.61 3 0 2 2 24 .6 7 3.58 12 -4 0 2 24.62

3.58 1 3 -3 1 3 24.86

3.56 4 -2 2 2 24.97

3.56 2 -4 0 1 24. 99

3.46 16 1 a 3 25.7?

3.44 1 3 2 1 2 25.90

3. 37 4 3 1 1 26.42

3. 34 I -2 0 4 26.6 7

124
Reserpine, C33H40 N2O9 (monoclinic) - continued

Calculated Pattern (Integrated)

d (A) / hkl 2dC)

3.33 H

-1* 1 2 26.76

3.32 2 2 2 1 26.81

3.31 2 - *» 1 1 25. 92

3.28 1 - 3 2 1 27.16

3.27 2 1 2 2 27.25

3.27 5

<( 0 0 27.26

3.27 ? -

1

0 27.27

3.23 9 1 1 3 27.50

3.20 6 - 3 u 27.82

3.13 1 -2 1 «• 28.49

3.13 2 3 2 0 28,52

3.12 H

-t* 1 3 28.6 1 3.07 2 -1 1 4 29.05

3.02 1 0 0 4 29.51

3.02 1 -3 1 4 29.57

3.00 2 0 2 3 29.75

2.91 2 0 3 1 30.74

2.90 2 -1 3 1 30.81

2.87 2 0 1 4 31.18

2.86 1 2 2 2 31.20

2.86 3 H 0 1 31.21

2.81 1 ~ 5 0 3 31.86

2.80 1 - 4 2 2 31.92

2.78 1 2 1 3 32.2 0 2.78 1 1 3 1 32.21

2.76 10 -2 3 1 32.39

2 . 7'» 1 1 2 3 32-54

2.73 2 - 1 3 2 32.76

2.72 2 2 3 0 32.88

2.70 1 1 0 4 33.09

2.68 1 0 3 2 33.37

2.68 3 -2 2 4 33.4 1 2.58 5 -b 1 3 33.4 3 2.66 3 -2 3 2 33.60

2.6<t 2 -1 2 4 33.90

2.61 1 5 0 0 34 .26

2.59 3 1 1 4 34.6 1 2.58 1 -1 D 5 34 .69

2.56 1 -2 1 5 35.05

2.<te 1 -1 3 3 36.21

2. '7 1 -2 3 3 36.38

2.«»5 1 -i» 2 4 36.62

2. Ml 1 4 2 1 37.21

2.39 2 3 1 3 37.60

2.39 1 -5 2 1 37.68

2.38 5 4 1 2 37.75

2.36 1 5 Q 1 38.1 5 2.31 1 -6 1 3 38.98

2.30 1 3 2 39.18

2.29 1 -2 2 5 39.24

125

Calculated Pattern (Integrated)

d(A) I hkl 0 X = 1.54056 A

2.28 1 -3 2 5 39.49

2.27 1 -5 1 5 39.76

2.25 5 -5 2 4 40.04

2.250 1 -5 1 1 40.04

2.219 1 ~ 6 1 4 40.6 3 2.21s 2 1 0 5 40.68

2.213 1 1 4 0 40.75

2.161 2 -3 1 6 4 1.76

2.152 2 1 1 b 41.35

2.146 1 -2 1 6 4 2.07

2.142 4 -2 4 1 42.14

2.134 1 -1 0 6 42.31

2.119 1 -4 1 6 4 2.64

2.109 3 -6 2 3 42 . fe 4 2. 108 1 2 2 4 42.90

2.105 2 0 4 2 42.94

2 .064 3 -5 2 1 43.82

2.046 1 3 1 4 44.24

2 .042 1 5 1 2 44.32

2 .040 1 -6 2 4 44.37

2.028 1 -5 1 6 44.64

1 .996 1 -2 4 3 45.40

1 .961 2 -4 2 6 46.25

1 .900 1 5 2 2 47.83

1 .867 1 -3 1 7 48.7 3

1.819 1 -6 3 4 50.11

1.786 1 -3 3 6 51 .08

1 .775 1 -1 5 1 51.4 3
Silver Arsenic Sulfide, xanthoconite, AgjAsS, (monoclinic)

Structure

Monoclinic, C2/c {15),Z=8 [Engel and Nowacki, 1968]

Lattice parameters

a=12.00±.01, b=6.26±,01, c=17 . 08± , OlA

,

0=11O°O'±2O' [ibid,]

Thermal parameters

Anisotropic [ibid.]

Density

(calculated) 5.53 g/cm^ [ibid.]

Atomic positions

For the given positions and anisotropic

temperature factors, the R-value was 13%

using 1125 reflections [ibid.].

Polymorphism

A polymorph, proustite^ is hexagonal (R3c

)

Scattering factors

S° [3.3.1A]

As° , Ag° [3.3.1B]

Scale factor

(integrated intensities) 61.68x 10*

Additional patterns

1. PDF card 8-134 [Peacock, 1959]

Reference

Engel, P. and W. Nowacki (1968). Die Kristallstruktur von Xanthokon, AgsAsSs , Acta

Cryst. B24, 77-81.

Peacock, M.A. (1950) . Studies of mineral

sulpho-salts :XV. Xanthoconite and pyrostilpnite. Mineral. Mag. 29, 346-358.

Calculated Pattern (Peak heights)

d (A) / hkl 26(°)' o A = 7.54056 A

5.60 1

-> - c 0 2 15.62

5.t7 25 1 1 c 16.20

t .92 3 -1 1 2 18.02

4.19 8 -1 1 3 21 .20

t.Ol 28 0 0 4 + 22.14

3 • 5t 4 1 1 s 25 . 1 ? 3.53 4 -1 1 4 25 .22

3.35 25 -3 1 2 26.60

3.22 7 3 1 0 27.66

3.13 55 0 2 0 28.50

3.07 3 0 0 2 1 29.04

3.01 82 1 1 4 29.68

2. Sit 100 -3 1 4 30.02

2.8m 4 2 0 4 31.46

2.8 19 70 4 0 0 31.72

2.801 1 0 -4 a 4 31.92

2.77'* 1 3 -2 2 1 32 .24

2.727 26 3 1 2 32 .82

2. 67'* 5 0 0 6 33.48

2.620 1 2 -2 2 3 34.20

2.579 9 -

1

1 6 34.76

2.468 9 2 2 2 36.38

2.461 6 -2 2 4 36.48

2.439 7 -3 1 6 36.82

2.414 3 4 0 2 37.22

2.391 5 - 4 0 6 37.58

2.277 2 -2 2 5 39.54

2.260 2 1 1 6 39.86

2.237 12 -5 1 2 40.28

2.197 1 -3 1 7 41.04

2.148 2 2 - 4 2 1 + 42.02

2.135 19 -2 0 8 42.30

2.104 2 2 2 4 42.96

2.094 1 5 4 2 0 + 43.16

2.052 2 - 1 3 1 44.10

2.033 2 0 2 6 44 .52

2.020 2 1 3 1 44.84

2.006 1 2 4 0 4 • 45.16

2 .000 8 1 1 7 45.30

1.994 7 - 1 1 8 45.4 6

1 .987 7 -4 0 8 45 .62

1.982 8 -6 0 4 + 45.74

1 .957 5 -1 3 3 + 46.36

1 .922 1 3 -2 2 7 47.26

1.912 4 4 2 2 47.52

1 .906 5 5 1 2 47.68

1 .901 5 -4 2 6 47.82

1 .877 1 ? 1 3 3 + 48.46

1.867 8 -6 0 6 48.72

1 .847 4 -3 3 2 49.30

126
Silver Arsenic Sulfide, xanthoconite, AgoAsS, (monoclinic) - continued

Calculated Pattern (Peak heights)

o d (A) / hkl

A = 1.54056 A

1.82<« 3 3 3 0 49.96

1.821 4 - 3 3 3 S0.C4

1.301 2 4 2 3 50 .64

1.782 1 1 1 3 4 51 .22

1.776 1 5 - 3 3 4 51.42

1 .771 1 2 2 2 6 51.56

1.763 7 -2 2 8 51.80

1 3 3 2 5 3.26

1 • / i 1 2 2 0 8 53.42

1 7 n Q 1 - 0 1 0 5 3.72

1.690 6 -6 a 8 + 54 .24

1 .686 6 -6 2 3 54.38

1 .575 4 4 0 6 + 54 . 74

1.667 3 5 1 4 55.04

1 .663 1 -4 0 1 0 55-23

1 .650 3 -7 1

t\ 55.64

1 .6<t6 3 3 3 3 55.82

1.636 6 -7 1 2 56 . 1 6 1.630 5 2 2 7 56 .42

1.623 1 -2 2 9 56-68

1.6m 4 -1 1 1 0 57 .00

1 .603 4 -6 2 6 * 57.42

1 . 569 1 -4 2 9 58.82

1 .560 2 7 1 0 59.13

1.558 2 6 2 1 59-26

1 .5t9 2 -6 2 7 59-62

1.541 2 -5 1 1 0 60 - DO 1.527 1 -5 3 5 60 .58

1.515 1 -2 4 1 61.14

1.503 1 2 2 8 61.64

1 .500 1 -6 0 1 0 61-80

1 II Q O

1 5 3 1 62.16

1 • 4 8 7 3 -6 2 8 + 62.38

1 ."477 2 4 2 6 62.68

1 . *• 75 »

^

1 1 10 O ^ • J 1.172 3 -e 0 6 63-12

1 1 7 1 2 + 64 .46

1 .437 2 -5 3 7 64 .82

1 .409 1 -4 0 12 66-26

1 .389 2 5 3 3 + 67 - 34 1-383 2 -4 4 1 67-70

1 .368 2 -7 1 10 68-54

1.343 1 -5 1 1 2 69.98

Calculated Pattern (Integrated)

y7 /A \ a (A) rI UKl 2ec)

A = 1.54056

5.60 1 -2 0 2 15.6 1 5.47 1 i 1 1 0 1 6 • 1 3 5.46 1 1 - 1 1 1 16.21

4.92 7 - 1 1 2 18.02

4.21 2 1 1 2 21-09

4.19 7 -1 1 3 21-19

4.01 1 u 2 0 2 17

/I n 1 4 . J i 1 3 0 0 4

7 c: ii J . D H

7

1 1 3 C 3 • 1 1 7 Q 7 7 - 1 1 4

3. 36 8 -3 1 1 26-5 5

7 7 C - 3 1 2'i C C Q <i b • b 3 3.22 7

3 1 0 c ( mh h 3.13 J O 0 2 0 2 8 • S 3.07 7 n J u 0 2 1 29 • Q ^

3.01 86 1 1 4 2.974 100 -3 1 4 3 0 • 0 2 2.842 d. 2 0 4 3 1 • U 5 2.819 c c 4 0 0 31.71

2.813 1 8 -2 Q 6 31.72

2.801 S -4 0 4 31. S3

2.775 1 -J 1 5 -2 2 1 32.23

2.727 9 7

3 1 2

o c "7 cD 0 n 6

7 7 ii 7

^ c o c 1 2 2 1 7 a 11

2.619 1 2 - 2 2 3 34.21

"> C 7 Q 1 n 1 u - 1 1 6

7 U 7 7

7 li C O

• H b o

Q

2 2 2

fi C Q . "4 D 9

>

c. - 2 2 4

7 C. CI

^ . ^ H U

QO — 3 1 6

7 C K 1 3 0 « 0 1 2.414 3 4 0 2 37-2 1 2.391 C -4 0 6 77 CD 2.278 2 -^ 2 5 39-54

2.260 .1 1 1 6 3 9-85

2.241 c 3 2 5 4 0-21

2.237 12 -5 1 2 40.29

2.197 i - 3 1 7 41.05

2.149 9 2 0 6 42.01

2.146 1 ( -4 2 1 42.02

2.135 2 0 -2 0 8 42.30

2. 104 1 2 2 4 42.95

2.095 1 3 4 2 0 43.15

2.095 4 -2 2 6 43.15

2.Q51 2 -1 3 1 44-1 1 2.034 2 0 2 6 44-5 2 2.021 1 5 1 1 44 .8 2 2.020 1 1 3 1 44.84

2.012 1 4 2 1 45.01

2.006 10 4 0 4 45.15

2.006 3 n e 45.16

127
Silver Arsenic Sulfide, xanthoconite, Ag3AsS3 (monoclinic) - continued

Calculated Pattern (Integrated)

0 d (A) 1 hkl o X = 1.54056 A

2.000 2 1 1 7

f45. 31

1 Q Q £l b -1 1 8 US. 46

1 Q Q 7 i 9 JO f 2 -6 0 2 1*5. 62

\ O D 7 1 • J O 1 3 — If U 8 £J 5 . 6 2

1 O /i 1 -3 1 8

145. 69

1 .982 5 -6 0 ii ^S. 74

1 O C Q

3 1 3 2 Hb. 31

1 Q C 7 -1 3 3 46. 36

1 a o o

1 6 C. 7f

*4 7 . 2 6

1 Q 1 7 X • y i ^ 3 2 2 47. 53

1 .905 < 5 1 2 47. 6 9

1

1 • Q? nnu u -H 2 6 47. 83

1 • 8 79 C 6 0 0 48, 39

1 ft 7 7 1 It 1 H

1i ? 7J 4 8. 4 5

J.1 * ART O D f Q -6 0 6 48, 73

1 .3^7 1 -3 3 1 49. 23

1 • 84 6

(**? -3 i 2 49. 31

i, • O £ H 7 3 3 0 49. 95

1 ? ? fi _ "2 7 T

J 50 . 0 3

£. 14 2 3 50. 63

1.785 2 5 1 3 51. 12

1 7 ft 5 I 1 3 * 51. 21

1 7 jj n 2 3 3 1 51. 2 9

1 7 fi n 1 • r o U 2 — 1 3

cD 51. 29

1 7 7 C

1 5 -3 3 < 51. 4 2

1 .772 5 2 2 6 51 . 55

1 7 C Q 1 -5 1 8 51

.

61

1 ~t c ti 1 • / b H 8 -2 2 8 51. 79

1 7 1 Q

1 3 3 2 5 3

.

. 2 6

1 7 1 '1 1 • ' 1 *4 1 2 0 8 53 .4 1

1 . 705 1 -2 0 1 0 53 .72

1 c Q n 6 -G 0 8 54 3

1 C Q Q 1. • O C3 ^ 1 2 4 54 .26

11 • b ofl Q^ 1 0 2 8 54 .26

1 CI Q ^ 1 • b O D -6 2 3 54 .4 0

1 .&78 1 -6 2 2 54 .67

1 c 7 c: < 0 6 54 .7 5

1 C C 7 X . bo t 3 5 1 (t 55 .04

1 c £1 n

1 -U 0 10 55 .29

1 c c n 1 • b b U 3 -7 1 55 .65

1.6H7 1 -6 2 5 55 .79

1 .euE 2 3 3 3 55 .8 3

1 .636 8 -7 1 2 56 .17

1 .629 6 2 2 7 56 .42

1 .622 1 -2 2 9 56 .69

1.61«» 5 -1 1 10 57 .00

1 .605 1 0 0 10 57 .36

1 . 6014 4 -6 2 6 57 .4 2

1 . 563 1 -4 2 9 58 .8 1

1 .560 2 7 1 0 59 .17

Calculated Pattern (Integrated)

d /At 1 zec)

A = 1.54056 A

1. 558 1 6 2 1 59 .2 4 1.558 1 0 4 1 59 .28

1 . 549 2 -6 2 7 59 .6 3 1.541 2

_ 5 1 1 0 oO .00

1.527 2 -5 3 5 60 .59

1.514 1 -2 4 1 61 .15

X1 . ^'^ nU -J 2 2 8 61 .64

1 ^ n n -6 0 10 61 .80

1 £i Q 7 1 c 11 O

1 c • y J

1 £l Q 7 -y

£. -2 4 3 62 .38

1.487 2 -6 2 8 62 .4 0

1 li ? "7 2 4 2 6 62 .87

1 ii 7 C 3 1 1 10 62 .94

^ ii 7 7 c -8 0 6 63 .12

1 tiC ^ 1 • H D i c 1 Cc KO uH • 1 ~

1.444 1 7 1 2 64 .46

1.444 1 5 3 2 64 .4 3 1.437 2 -5 3 7 64 .82

1.416 1 -2 4 5 65 .93

1 .409 1 -4 0 12 66 .26

1.390 3 5 3 3 67 .33

1 .383 1 -3 1 12 67 .4 3 1.383 3 -4 4 1 67 .70

1 .368 2 -7 1 10 66 .55

1.343 1 -5 1 12 69 .99

128
Sodium Azide, alpha, NaN3, at -90 to -100° C (monoclinic)

Structure

Monoclinic, C2/m (12), Z=2 [ Pringle and

Noakes, 1968]

Lattice parameters

a=6.211, b=3.658, c=5.323 A, 0=108.43°,

at -90° to -100 °C. [ibid.]

Density

(calculated) 1.882 g/cm^

Thermal parameters

Anisotropic [ibid.]

Polymorphism

A hexagonal polymorph, g-NaNg , exists at room temperature.

Scattering factors

Na° [3. 3. LA]

n"°'^ and N"""' ® calculated from N" and N° [3.3.1A]

Scale factor

(integrated intensities) 0.1648 x 10*

Reference

Pringle, G.E. and D.E. Noakes (1968). The

crystal structures of lithium, sodium,

and strontium azides. Acta Cryst. B24,

262-269.

Calculated Pattern (Peak heights)

d (A) / hkl 2d(')

A = 1.54056 A

5.0 7 2 0 0 3 17.48

3. OS 1

1

1 \ 28 .8 6 2.915 1 00 Q 1 2 30 .6 4 2. 535 1 0 a 6 35 .38

2.42 9 14 1 0 4 36 .9 8

? 1 C) 1 W i. J X 0 1 5

1 . 82 3 17 1 1 0 49 .98

1. 791 5 1 0 7 50 .96

1 . &2 9 1 0 1 8 56 .4 4

1 . 5U6 5 2 0 2 59 .78

1.480 1 1 1 62 .7 2 1.458 1 0 2 4 63 .7 8 1.40? 1 2 a 5 56 .68

1.371 1 1 n ID 68.38

1.17 3 2 1 2 2 81.5 8

1.G4 1 1 1 1 1? 95 .4 6

Calculated Pattern (Integrated)

d (A) I hkl ZdC)

A = 1.54056 A

5. C7 2 0 G 3 17.4 7 3.09 1 0 1 1 28.65

2.916 100 n 1 2 30.6 3 2. 536 0 0 6 35 .3 7 2.429 15 1 0 4 36 .9 7

2.191 1 1 0 1 5 4 1.17

1 . 82 3 21 1 1 0 49.5 9

1 . 790 1 0 7 50 .97

1.716 1 1 3 53.36

1.629 c 1 S 56 .4 4

1 . 546 G 2 59.7 7 1.460 1 1 6 62.7 2 1.458 fl 4 63.7 8 1.401 2 0 S 66.6 9 1.371 1 a 1 0 58.3 9

1. ?77 0 2 7 74.18

1 . 768 n 3 12 74 .8 3 1.179 1 2 2 81.59

1.139 ? 1 4 85 .1 4 1.053 g u 94 .r. 6

1 . 04 1 1 1 12 95 .4 7

1 . 028 M 1 14 97.12

. 804 1 11 4 14b .9 3

129
Sodium Azide, beta, NaN3 (hexagonal)

Structure

Hexagonal, R3m (156), Z=3 [ Pringle and

Noakes, 1968]

d (A) / hkl 2d(°)

Lattice parameters

a=3 .646±.002, c=15 . 214± . 005A , (published 5.Qb 2 n 0 1 17.56

value: c=15 . 213 ± . 005 ) [ibid.] 3.11 7 1 1 0 28.70

6 c 1 29.85

Density 2.95 35 0 0 30-32

^caicuiacea^ l.oOc^ g/cm 2.87 100 -1 1 1 31-16

^ » D J 2 r) 2 J

7 C

- CO m -1 c Thermal parameters 2.4 7 1 2 1 1 1 36 .36

T C3 /"vf* V" 1^ y~\ -\ /~» r n 1—\ T 1 ± o oi- IT (J pxc L J-JJ-i-Q- • J ?. 31 1 1 -2 0 2 38.92

2.2 5 a ;:' 0 1 3 R . 9 8 ocattermg lactors

Na° [3.3.1A]

2.14 8 -

1

1 2 42.14

1 .62a i u J

-5c U 4 9-82

N~°''' and n""" ' ^ calculated from N"^ and if 1 .P17 7 I 1 2 5 0.16

[3 .3 .lA] 1.79'; 1 8 - 3 1 1 5 0.74

1.731 2 3 1 0 52.86

Scale factor 1.713 3 - 2 0 3 53.44

1.683 1 0 3 54.46

1 .67^+ 1 2 2 54 .80

Polymorphism 1 . 5qs 1 -1 1 3 57 .72

A monoclinic polymorph, a-NaNa , exists at 1 . 55<* 5 2 2 0 59.44

-90 to -100 °C. i . 495 4 - 0 62.04

1.434 2 _ ; 2 64.96

1 .423 2 2 2 1 + 65.70

1 . 3 fc £. 2 1 3 6 7.50

1 . 2d^ 1

ri 4 7 5.20

1 .250 1 -2 2 i 76 .06

1.17 9 2 -1 3 1 61.5 8 Reference 1.15 7 2 - 4 2 2 83.46

Pringle, G.E. and D.E. Noakes (1968). The 1 .098

1.067

1.050

1

1

I

_ c

7

1

13

338 9.06

92.40

crystal structures of lithium, sodium. _ J

1 i4 . 4 0 and strontium azides, Acta Cryst. B24,

262-269. 1.039 1 0 2 4 95.70

1 .CI 1 1 -1 1 5 99 .22

Calculated Pattern (Peak heights)

130
Sodium Azide, beta, NaNj (hexagonal) - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

5.05 1 0 0 1 17.55

3.11 1 1 0 28.70

2.33 5 -2 0 1 29.8 7 2.95 34 2 0 0 30.3 1 2.87 100 -1 1 1 3 1.15

2.52 1 D 0 2 35.5 ? 2.47 1 2 1 1 1 3 b . 3 5 2.31 1 1 -2 a 2 3 8.9?

2.2 5 8 2 0 1 39.97

2.14 8 -1 1 2 42.15

1.823 1 2 0 ? n 49.81

1.817 7 1 1 2 50.16

1 . 798 20 - 3 1 1 50.74

1.730 2 3 1 0 52.86

1.713 3 -? 0 3 53.4 3

1.683 1 0 0 3 54.46

1 .674 1 ? 0 2 54.8 1

1 .596 1 - 1 1 3 57.72

1.554 6 2 2 0 59.4 3 1.513 1 3 1 1 6 1.21

1 ,495 5 - i* 0 2 6 2.05

1.481 1 3 2 2 6 2.67

1.434 3 -2 2 2 54.95

1.420 1 - 3 1 3 66.6 3 1.420 ? 2 2 1 65.6 9

1.387 3 1 1 3 67.50

1.263 2 0 0 4 75.20

1.250 1 -2 2 3 76.05

1.235 1 2 2 2 77,20

1.190 1 -3 1 4 80.6 3

1.179 3 -

1

3 1 8 1.58

1.172 1 - S 1 1 82.16

1.157 3 -4 2 2 83.4 5 1.12 7 1 4 0 2 86.25

1.122 1 5 1 S6 . 7 4

1 .093 2 _ 5 1 7 89.06

1.067 2 3 1 3 92.4 1

1 .050 2 - 3 3 1 94. 39

1.039 1 0 2 4 95.70

1.011 1 - 1 1 5 99.2 1

1 .002 1 - 3 1 5 10 0.45

.359 1 4 2 2 106.8 2 .314 1 0 4 0 114.77

.909 1 2 2 4 115.35

.893 1 -f 2 2 117.95

131
Sodium Calcium Aluminum Fluoride Hydrate, thomsenolite, NaCaAIFg • (monoclinic)

Structure

Monoclinic, P2i /c (14) ,Z=4 [Cocco et al.,

1967]

Lattice parameters

a= 5.583±0.004, b=5 . 508±0 . 005 , c=16.127±

0.006A, 3=95°26'±3' [ibid.]

Density

(calculated) 2.974 g/cm^ [ibid.]

Thermal parameters ; Isotropic [ibid.] ;

Polymorphism

Thomsenolite is dimorphous with pachnolite which is also monoclinic [Gerhard,

1966]

Scattering factors

Na° , Al° , F° , 0°,and Ca° [Hanson et al.,

1964]

Scale factor

(integrated intensities) 1.498 x lO'*

Additional patterns

1. PDF 5-343 [Ferguson, 1946]

References

Cocco, G., P.O. Castiglione, and G. Vagliasindi (1967) . The crystal structure of

thomsenolite, Acta Cryst. 23, 162-166

Ferguson, R.B, (1946). Trans. Roy. Soc. Can,

40, Sec. IV, 11-25.

Gerhard, F.B.Jr . (1966) . The crystal structure of the mineral pachnolite. Acta

Cryst. 21, Moscow abstracts, A 54.

Hanson, H.P., F. Herman, J.D„ Lea, and S. Skillman (1964) . HFS atomic scattering

factors. Acta Cryst. 17, 1040-1044.

Calculated Pattern (Peak heights)

d (A) / 2e(°)' 0 A = 1.54056 A

8 .n 1 2 6 0 0 ? 1 1 , 04

5 ."^ 5 1 1 n 0 1 5. 96

b 1 2 0 1 1 17.0?

1 n 1 2 19.54

^ • ^ U 1+ 1 0 ? 2 0.46

^ .0 05 n 3 0 0 4 2 2.18

3 .9 n? 10 0 1 1 n 2 2. 74

7 D C 7

1 fj — 1 1 1 2 2. 98

7 Q 7ii 5 5 2 3.13

-5 • n / / 1 - 1 1 2 2 4.52

^ .U 3S 7 - 1 0 2 5. 92

3 .K 09 2 0 1 1 2 26.12

3 .? 81 1 5 - 1 1 3 2 7.16

3 .? 1+1 1 1 n 1 (« 2 7. 50

3 .0 87 i« 1 0 n 2 8. 90

3 .OU? 1 1 1 1 3 2 9. 34

2 .9 15 4 8 -

1

1 4 3 0. 64

2 .7 m 2 5 2 0 0 + 3 2. 24 2.7 5'* 8 0 2 0 3 2.43

2 ,7 1'* 1 R 0 2 1 3 2. 98

2 .f> 93 1 u 1 1 4 3 3. 24

? .5 80 2 -

1

1 5 3 4. 74

2 .5 35 3 2 0 2 3 5.38

2 ,U 8S 7 - 2 1 1 3 6.10

2 78 5 2 1 0 3 6,72

2 .U 6 1 2 0 36. 40

2 &n a - 1 2 1 3 6. 50

2 36 5 - ? 1 2 3 6.86

2 .I 70 8 1 2 1 3 7.17

2 12 9 2 1 1 + 3 7. 74

2 .3 91 7 - 1 2 2 3 7. 58

2 .3 39 2 - 2 1 3 3 8. 46

2 .3 08 5 1 0 f> 3 9. 00

2 .

.•> 8 3 1 1 - 1 2 3 3 9. 44

2 .2 70 R 0 2 4 3 9. 68

2 .2 08 2 - 2 1 4 4 0 . 84

2 .1 98 1 2 3 4 1 . 07

2 . 1 fi9 1 8 2 0 4 + 4 1 . 60

2 .1 U8 U - 1 2 4 4 2. 02

2 . 1 28 c, 1 1 6 4 2,44

2 .1 T* 1 0 1 7 4 2 . 74

2 .0 89 1 7 n 2 5 4 3 . 28

2 .062 2 - 2 1 5 4 3. 86

2 .0 5S 8 1 2 4 44.0?

2 .0 t»2 3 - ? 0 6 44.3?

2 .0 19 2 1 4 4 4.86

2 .0 04 ^ 8 0 0 8 + 4 2?

1 .9 58 u n - 2 2 1 4 6. 32

1 .9 55 5 F. 2 2 0 + 4 6,42

1 .9 3£* It - 2 2 2 4 6. 94

132
Sodium Calcium Aluminum Fluoride Hydrate, thomsenolite, NaCaAIFg • HoO (monoclinic) - continued

Calculated Pattern (Peak heights)

0 d (A) / hkl

A = 1.54056 A

1 o -yo i • * ^c 1 n J I

J

i 4 7 2f^

1 .9 17 9 n

-> cn U 7. 3ft

1 .9 1=^ a - 2 1 rb 1* 7. tja

1 .9 in s 1 / a 7. S8

1 .8 83 1 1 n 1 ft <4 P . 30

1 •of/' It•4

•p 1 c U 8 • Fi 0

1 .8 3 2 / U ft . 78

1 .? Uft 3 _ 7 n r U 9. 28

1 .P U3 3 - 1

11 Q U 9. U2

1 .8?S f 7 n f. + U 9. 9U

n1 J Q s n . 08

1 .81'* 3 - 7 ? so, 7t»

1 .791 S 2 r SO. 9fi

1 .7f;n 9 n 7 7 + S 1 . 90

1 .7 5fi 7 - 3 0 S7. OU

1 .7 5? — 3 1 7 + S 7 » 1 f>

1 .7(43 U 1 3 0 S 7 . 1+6

1 .7 39 1 0 - 1 1 S2. S8

1 .7 31 2 - 7 s S 2. ftf,

1 .7 21 - 3 1 S 3. 1ft

1.718 ft

-> 0 ft S3. 28

1 .7 1 2 ? S 3. 7t*

1 .fi 9i« 1 n 1 QT S4. 03

1 .fi9] 2 1 7

J SM. 20

1 .fi 75 1 1 3 1 7 + SU. 7U

1 .fi 72 _ 1 S M . 8f.

1 .F.un 1 u 1 .3 SS . 02

1 .fi 38 1 n 1 r 7 Sf,. 10

1 .f. IS 2 3 1 7 Sb. 9S

1 .fi 1? ? - 3 1 s + S 7. 10

1 .o n7 2

-r — 5 0 & S 7 • 7 ft

1 .fi Hi 3 n n in + S 7. <!»

1 .S93 1 n 3 5 S 7. 82

1 .S 5U 1 - 1 3 5 S 9. 47

1 .5 <47 7 3 1 u + S9.77

1 .S 1*2 3 - 3 1 f. + S 9- 92

1 .5 39 3 n 1 1 n F. 0. Q8

1 -S 19 i» 1 2 8 fi 0. 96

1 .5 IS 3 3 7 1 6 1.17

1 .4 96 1 n 2 9 + 6 7. 00

1 83 2 3 ^ 6 2.60

1 .U 79 2 - 1 ? 9 67. 76

1 S8 3 - 2 2 8 6 3. 80

1 .«» US 1 2 3 3 6U. 26

1 .n tin 7 3 2 3 6a .66

1 .U 32 1 2 2 7 6S. 10

1 If. 1 - 2 3 S 6S. 97

1 .4 na 1 n 1 1 1 66. 32

1 .3 93 7 - u n 2 6 7. m

1.3 87 1 u n n 6 7. aa

Calculated Pattern (Integrated)

0 d (A) 1 , hkl Zdi")

A = 1,54056

a .0 1 2 1 D 0 11.03

5 .ss 1 ] D n 1 S. 96

s .2 1 2 n \ 17.01

1 0 1 7 1 9. S4

a .3 1» 4 1 0 2 70. 4S

U .006 4 3 n n t4 7 7.17

3 .909 10 0 ] 1 Q 7 2.73

3 .868 1 3 - 1 1 2 2. 97

3 .8 3S 3 n 1 3 23.1a

3 .628 1 -

1

1 2 74. "^2

3 .4 36 7 J U 2 5.91

3 .a 09 2 0 1

i

11 2 6.12

3 .280 1 S _ ^ 2 3 2 7. 16

3 .240 1 2 n 1 4 2 7. SI

3 .088 S 1 0 2 8. 89

3 .0 '2 1 1 1 1 7.1 2 9. 3 2 .9 IS S ? —~ 1

1 1 3 0. 64

2 .7 7<4 2 7 / Q 0 3 2. 24

2 .7 70 2 0 1 5 3 2. 29

2 .751* 7 0 2 0 3 2.4ft

2 .7 lU 1 7 n f. 1I 3 2.97

? .6 91* 1 5 I

11 3 3.23

2 .S80 2 i c 34. 74

2 .S 3S 3 2 0

-> 3 5. 38

2 .a ft6 a - 2 1 1 36. 10 2.177 7 2 1 0 3 6,23

2 .u 67 7 1 2 0 3 6,39

2 .4 57 2 - 1 2 1 36. 5S

2 .4 37 5 - 2 1 2 3 6.86

2 .4 20 8 1 2 1 3 7.12

2.412 / 1 1 3 7. 24

2 .4 1 1 4 — 7 0 4 3 7. 27

2 .3 91 7 — 1 2 2 3 7. 58 2.3 39 2 - 2 1 3 38.46

2 .308 ' 5 1 0 6 3 9. no 2.291 1 — 1 1 6 q ^ 7 q 2.283 1 2 - 1 2 3 39.43

2 .2 70 9 0 2 4 3 9. 68

2 .2 Oft 2 - 2 1 4 4 0,83

2 .1 98 2 1 2 3 4 1.02

2 .1 70 2 0 2 0 4 4 1.59

2 .1 66 9 2 1 3 4 1.66

2.149 4 - 1 2 4 4 2.01

2 .1 28 6 1 1 6 4 2.44

2.114 1 0 1 7 4 2.74

2 .0 89 7 0 0 2 5 4 3.28

7.063 7 - 2 1 5 4 3. P6

2 .055 9 1 2 4 4 4.02

2 .042 3 - 2 0 6 4 4,33

2.0 19 5 2 1 4 4 4. ft6

A
Sodium Calcium Aluminum Fluoride Hydrate, thomsenolite, NaCaAIFg • H2O (monoclinic) - continued

Calculated Pattern (Integrated)

/

A = 1.54056 A

2 .004 1 9 - 1 2 5 4 5. 22

2 .nn3 ? 9 n 0 8 4 5. 23

1 Q C Q - ? J

il C 7 9

1 Q C C _ ] Q /i4 c0 •*i»* nI

J

1 . 9 5*4 ? 8 y 7 /i C ii ">

'I n • 4 ^'

1 .9 ^4 4 - 7 7 2 U A. 94

1 .9 ?7 1 ? 7 2 1 7. ?f. 1.917 3

CD U 7 • 3 A

1 . 9 1

U

f - 2 ^ /I "7 Ii C 1.9 n9 1

i 9c cD 4 7*68

1 .ft8^ 1 3 0 1 8 U 8. 31

1 .87? 5 7 1 5 48.61

1 C3 CL 7 2 7 2

1 A li Q ItH - 3 0 7 H T » /: /

1 ft tl 7 c -

1

1 g 4 S • 4 ?

1 .ft?S f; 7 0 6 4 9. 94

1 1 n 3 1 4 9.

1 0 g S D . 07

1 ft 1 ii

c. - ? 7 5 n« ?

&

1 7 on cn 7 3 s n 97

1 .763 7 - 3 1 1 5 1.81

1 .7RG 9 0 2 7 5 1. 89

1.759 ?

n 5 1.93

1 . 7 5fi _ n iiH 5 2.05

1.753 3

7

-> 1 0 5 2.13

1 .75? 4 - 3 1 2 5 2.17

1 .7U3 3 1 3 0 5 2.45

1.739 1 1 — I 3 1 5 2,57

1 .7 30 1 — ? ? 5 5 2.65

1 .7 ?1 6 — ^ 1 3 5 3.19

1.7 18 8 - ? 0 8 5 3. 28

1 .701* 1 ? 2 4 5 3, 74

1 .fiS'* 1 0 1 9 5 4,08

1 .6 91 ? 1 3 2 54,20

1 .f>76 1 1 3 1 2 5 4.73

1 .6 75 6 - 1 3 3 54. 77

1 73 5 - 3 1 4 5 4. 84

1 .S 40 1 ? 1 3 3 5 6,02

1 .R 40 6 — 1 8 5 6.03

1 .6 38 7 1 ? 7 5 6,11

1.616 7 3 I 3 5 6, 95

1 .6 13 1 7 ? 5 5 7. 05

1 .6 1? 3 - 3 1 5 5 7. 10

1 .607 1 - 3 0 6 5 7.28

1 .603 2 2 1 7 5 7.43

1 .603 7 n 0 1

0

5 7, 45

1 .593 1 n 3 5 5 7,83

1 .5 54 7 - 1 3 5 59.41

1 .548 1 - 7 2 7 5 9. 68

1 .547 1 3 1 4 5 9. 73

Calculated Pattern (Integrated)

d (A) / hkl 2&( ) A = 1.54056 A

1.543 7 - 3 1 6 5 9. 91 1.542 7 - 3 2 1 5 9. 94 1.5 39 I

r) 1 1 0 6 0.08

1 5 71 1

I 7 2 6

1 .5 18 c; ] 7 8 5 0.97

1 .5 15 1 3 7 1 6 1.17

1 .4 96 1 1 0 1 0 5 2, 00

1 .4 95 J 7 9

1 /I 0 "7 1 0 .> 2 7 CO CI b X , b 1

1 Ji "7 0 1 .4 f 90 — 1 2 9 5 7,77

1 .4 58 4 - 2 2 8 6 3, 80

1 .448 7 2 3 3 64, 26

1 .4 40 7 3 2 3 6 4,66

1 .4 3? 2 2 7 6 5,10

1.415 — 2 3 5 6 5,91

1 .4 08 1 0 1 1 1 6 6.31

1 .393 - 14 0 2 6 7, 1 3

1 7 0 7 0 0C 7 (i 7

1 7 77 ii 4 0 C Q n 7

1 7 7 5 4 1 C0 fjfi • ^1J 1

1.3 71 7 - 2 2 9 6 8,35

1 .364 1 3 7 6 8. 77 1.347 2 2 8 5 9.77

£j 0 7 7 n n A

1 .3 36 11 4 0 7 0.39

1 .3 34 1 - 3 2 7 7 0. 55 1.3 33 1 n 4 3 7 0. 57

1 ,333 -

1

0 1 2 7 0,51

1.321 - 3 1 9 7 1,31

1.314 1 2 1 0 7 1.76

1 .307 - 3 3 1 7 2. 22

1 .303 1 4 1 2 7 2. 45

1 .2 98 0 1 1 2 7 2.81

1 .2 95 -

1

1 1 2 7 2.97

1 .2 90 3 3 1 7 3.30

1 .2 88 2 1 1 0 7^.45

1 .277 - 3 ? 8 74.18

1.2 67 *> 7 9

7 It Q C 1.2 58 1 4 4 7 5.54

1 .246 -

1

4 5 7 6.41

1 .245 - u 7 1 7 6.47

1 .242 - 3 3 5 76,68

1 .2 33 2 3 7 7 6.97

1 .2 -^S 4 1 4 7 7,16

1 .? 34 — ? 4 1 7 7.7]

1 .7^3 7 4 0 7 7. 29

1 .228 1 ? 1 1 7 7.70

1 .2 24 3 7 7 7 8.03

1 .??2 1 4 5 7 8.16

1 .770 - 3 2 9 7 8. 29
Sodium Calcium Beryllium Aluminum Fluorosilicate, meliphanite, (Nag esCa, o7)Be(Aln i3Sin_07) (0. o^Fn ,5) (tetragonal)

Structxire

Tetragonal, 14 (82), Z=8 [Dal Negro et

al., 1967]

Lattice parameters

a=10.516±0,002, c=9 . 887+0 . 002A [ibid.]

Density

(calculated) 3.024 g/cm^ [ibid.]

Thermal parameters

Isotropic [ibid.] /

Scattering factors

Na''^, F"", Be"^, Si"""^ , O"^ [3.3.1A]

Ca"^^ [3. 3. IB]

Scale factor

(integrated intensities) 8.679 x 10*

Additional patterns

1. PDF 17-204 [Neumann and Bergstol,Geol .

Min. Museum, Oslo, Norway]

Reference

Dal Negro, A., G. Rossi, and L. Ungaretti

(1967) . The crystal structure of meliphanite. Acta Cryst. 23, 260-264.

Calculated Pattern (Peak heights)

d (A) / hk\ 0 A = 1.54056 A

7 "5 no n 2 1 / . *r S .?54 2 0 2 0 IP. 86

I* .9U0 3 0 0 2 1 7. 94

1 3 2 1 1 20. 90

<* .MS 3 1 1 2 7 1.58

3.5 01 1 1 S (

"? 2 7 4.70

2 3 1 0 7F . 78

3 .1 2 0 1 3 78. 3f; 2 .970 3 9 7 2 2 30.05

7 .798 U 2 3 1 + 3 1 . 9F

y 7 c: Q 10 0 ] 3 2 + 7 .fe99 u 2 1 3 + 33.16

? .f.?9 7 0 u 0 34.08

? .4 71 0 0 t + 36.32

? .uni 1 0 3 3 3 7.42

2.35? ] 8 u 0 + 2 0 1 1 4 38. 34

2 .^21 2 n 0 I* 2 38. 76

2 .737 5 0 2 i« 40.28

2 .2 It; 1 5 3 3 2 40.68

11 4 1. 30 2.123 3 2 <* 2 + 47.54

2 .057 1 0 5 1 + 43.98

2.017 1 1 U 3 + 4 4. 90

1 .981* 2 1 3 1 4 + 4 5. 70

1 . 9 1 5 G

11 7 I 4 7.47

1 .903S 2 1 5 2 + 4 7.74

1 .8589 8 a 1* 0 48.96

1 .8 27f, 1 2 1 5 + 50.00

1 .803 1 7 3 5 0 + 50.58

1 .801 1 0 5 0.54

1 .773 0 1 n 5 3 5 1.50

1 .7528 8 0 6 0 57.14

1 .7397 7 u 2 57.55

1 .703 7 2

14' 2 U + 5 3.76

1 .fi 914 <+ 7 5 7 + 54 .08

1 .f> 800 1 5 7 54.58

1 . F. 6 7 R 7 7 5 0 + 55. 70

1 .K57

1

F. n f, 2 55.58

1 .S17S 5 0 0 6 55.74

1 .fi 38 14 1 7 3 5 + 56.16

1 .5 831* 2

t; 1 n + 58.77

1 .5 75 ° 1 7 7 + 56.5?

1 .5 775 7 n 2 F. 58.65

1 ."^ 08 1 7 7 6 6 1.50

1 .i* 7f. ? 1 3 F, * 67.«(0

1 .u 70 n 1 U 5 7 F3 . 70

1 .4 5fi h 1 3 5 l« 6 3,84

1 .U 79 7 1 0 f, u 65. 70

1 . ^ 98 P, 2 f. i» 2 + 66 . 84

135
Sodium Calcium Beryllium Aluminum Fluorosilicate, meliphanite, (Nao£3Cay7)Be(Alo_^3Sio_g7) (Og_25Fo_75) (tetragonal) - continued

Calculated Pattern (Peak heights)

d (A) / 26D

1 . 396 3 u 0 u 6 6 f. . 96

1 .37qf. ? 6 ? M + 67.68

1 -377? 1 3

7 6 6ft. 30

1 . 3 U9 3 ? ? 6 + 69.6?

1 .3300 7 7 3 ? + 70.7 8

1 .3 14f. H 0 g 0 7 1 . 7U

1 .?87a 1 1 5 6 + 7 3.50

1 .?7<4 3 1 8 7 0 + 74.38

1 .?7n5 1 n a 7 7a . 6U

1 .?5'S9 1 a 6 U + 75.66

1 . ? 3 9 3 b

C

r> nu 7 • P ^

1 .? 36 0 ? n 8 77.10

1 .?33n 1 U u 6 7 7.3?

1 .? J6U 3 5 6 + 7 8.58

1 .?n5i» ? 3 7 i» + 7 9.44

1 .?nn?. ? n 7 9 . ft ?

1 .1 8fi fc 1 5 7 7 + 80 . 94

1 .1 5nf- 1 0 a 83.16

1 . 1 5ft'4 1 1 3 6 8 3.36

1.1439 ? H 7 + 84.66

1.133 3 1 ? u + 8 5.64

1 .1 305 ? ] 9 7 + 8 5.90

1 .1 IRH 1 0 ft 87.06

1 .1 079 7 f; 6 u 88.10

I .1 059 1 3 3 ft 88,30

1 .1 OU 1 1 7 1 6 + 6 8.48

1 .095 7 1 7 5 I* + 8 9.34

1 .093« ? ? U 8 + 89.5?

1 .09? 0 ? i< f. + 8 9.77

1 .05«4 1 3 7 6 + 9 3.40

1 .051 ? 1 1 9 a + 94 . 74

1 .nogi* 1 ? in 7 + 99.48

.9 764 ? 14 10 0 + 104. 16

Calculated Pattern (Integrated)

d (A) / hkl 2d(°)

A = 1.54056

7.7 03 ft 0 1 1 1 2. 28

5 .758 4 0 7 0 1 6.85

4.943 5 0 0 2 17.93

4 .747 1 9

2 1 1 70. 90

4.747 31 2 1 70. 90 4.117 c; 1 1 ? 2 1-57

3 .60? 6 6 0 2 2 74. 70

3 .375 2

3 1 0 7 6.79

3 .3 75 1

1 3 0 7 6- 79

3 .3 04 1 0 3 I 7 6. 96

3.145 tl 0 1 3 7 8.36

? .971 7 9

2 2 2 3 0. OS

7 .7 97 3 3 2 1 3 1.97

7 .7 97 4 2 3 1 3 1.97

7 .7 59 96 3 1 7 3 7. 4?

7 .7 69 10 0

1 3 ? 3 2.47

? .699 5

2 1 3 3 3.17

7 .6 99 4 1 2 3 3 3,17

7 .6 79 1 4

0 4 0 34.07

? .4 7? 4 0 0 4 3 6. 3?

? .4 70 1 4 1 3 6.35

7 .4 0] 2 0 3 3 3 7.47

7.3 51 1 8

4 2 0 3 8. ?4 7.351 1 6

2 4 0 3 8.24

? .346 2 1

1 1 4 3 8. 34

2.371 ii 1 4 I n 2 3 8-76

? .7 37 1 1 0 ? u 4 0. 78

7 .? 16 3 3

3 3 7 4 0. 69

2 .1 84 ?

? 3 3 4 1.30

7.173 3 4 2 7 4 2. 54

7.173 ? 2 4 2.54

7 .058 1 2 4 4 3. 95

2 .057 1 n 5 J 4 3. 98 7.0 17 1 4 1 3 4 4. 90 7.017 1

1 4 3 4 4. 90

1 .9 84 ? 3

1 3 u 4 5.70

1 .984 2 5 u 4 5. 70

1 .9158 3

p ] 4 7.4?

1 .9034 2

5 1 2 4 7. 74

1 .9034 3

1 5 2 4 7. 74

1 -8590 1 9

4 4 0 4 8. 96

1 .8??8 1

1 7 5 4 9.99

1 .8 778 1 7 1 5 4 9. 99

1 .8035 7

5 3 0 5 0.57

1 .803S 8

3 5 n 5 0.57

1 .A no 8 7 0 4 4 5 0.65

1 .7779 1 0 5 3 5 1.50

1 .7 5? 7 I a 0 6 0 5 7.14

1 .7400 5

4 4 2 52. 55

1 -703 7 3 n

U 7 4 5 3. 76

136
Sodium Calcium Beryllium Aluminum Fluorosilicate, meliphanite, (Nao.63Caijy)Be(Alo_i3Sio_87) (06_25Foj5) (tetragonal) - continued

Calculated Pattern (Integrated)

d (A) / hkl 200

A = 1.54056 A

1 .7037 7 7 7 i» 1+ 5 3. 75

1 .7030 2 1 5 1 S 3. 78

1 .B 9M 3 7 5 3 2 5 U . OR

1 .fi9U 3 7 3 5 2 5 U . OR

1 .fi 80 0 2 5 7 3 5 I4 . 5 fl

1 .fison 1 2 5 3 S <4. 58

1 .fiS? 7 8 5 7 D 5^,20

1 .fi 62 7 8 7 5 0 5 5. 70

1 .<=. SI 9 1 5 n 5 2 S 5. 5 9

1 .fi<»78 H 0 0 5 5 5, 7<4

1 .f;36 7 1 3 7 5 5 5.15

1 .fi 35 7 1 7 3 5 5 5,15

1 .fi ?0 1 1 5 1 5 5.78

1 .fi 08 8 7 1 1 5 5 7.71

1 .S 83 S 2 5 1 5 8.71

1 . S 8 3 S 2 1 5 U 58.21

1 .S 76 0 1 5 2 2 5 8 - 5 7

1 .5 75 0 1 2 5 2 5 8.52

1 .5 774 i» n 2 5 5 R. 55

1 .S 31 0 1 1 5 3 50. 47

1 .506S <4 2 2 5 5 1.50

1 75 S 8 3 1 5 5 7.89

1 .4 75 5 8 1 3 5 5 7. R9

1 .'599 1 5 3 5 3.71

1 55 9 1 5 3 4» 5 3. 84

1 .K S5 9 7 3 5 <4 5 3. R<4

1 79 7 2 0 5 U 5 5. 70

1 .3 98 7 3 5 (« 2 5 5.83

1 .398 7 3 14 5 2 55. 83

1 .3 96? 9 0 4 5 65. 97

1 .389t» 1 5 2 S 5 7. 314

1 .3 808 1 7 3 0 5 7. 81

1 .3 796 7 7 5 u 5 7. 8R

1 .3 795 7 5 7 14 5 7.88

1 .3773 3 3 3 5 5 fe. 79

1 .3U9S 3 7 It 6 5 9. 5]

1 .3i»9S 3 4 7 5 5 9.5]

1 .379 9 1 1 7 3 2 7 n, 79

1 .3 79 9 1 0 3 7 2 7 0.79

] . 3 1

U

1 n 0 a 0 7 1.75

1 .787U 1 s 1 5 7 3.50

1 .7871* 7 1 5 5 7 3. 50

1 .775 3 1

p. 2 0 7U . 37

1 .7 7S 3 1 2 8 0 7a. 32

1 .7714 3 1 7 1 u 7 4.38

1 .77t» 3 1 1 7 a 7 i* . 38

1 .7 70U 3 n 8 2 7«4.P.5

1 .?S5n 1

14 14 7 5 . F, 5

1 .7550 1 u 5 U 7 5. 55

1 .7 39 3 8 5 5 0 7 5. R5

Calculated Pattern (Integrated)

rl /A \ a (A) TI A = 1.54056 A

1 .7 35 9 3 0 0 8 7 7.11

1 .233 1 3 4 4 5 7 7.31

1 .2165 5 5 3 5 7 8.57

1 .7 15 5 5 3 5 5 7 8.57

1 .705 5 3 7 3 4 7 9.43

1 .2 05 5 4 3 7 4 79.43

1 .7005 5 0 5 5 7 9.8?

1 .1 85 7 2 7 5 7 8 0. 95

1 .1 85 7 2 5 7 2 8 0.95

1 .1 605 7 0 8 4 8 3.17

1 .1585 1 1 3 8 8 3. 35

1 . 1 4 3 fc 3 R 4 2 8 4.55

1 .1 U3 6 3 4 a 2 8 4.55

1.133 3 2 R 2 4 8 5.54

1.133 3 2 2 rt 4 8 5. 54

1 .1 305 7 q 1 2 8 5. 90

1 .1 30 5 7 1 9 2 8 5. 90

1.1 18 5 7 0 4 8 8 7.05

1 .1 079 5 5 5 4 8 R. 10

1 .1 05 D 2 3 3 8 8 R. 79

1 . 1 04 0 1 1 7 5 8 8.48

1 .1 04 0 2 7 1 5 8 K. 48

1 .0 95 8 1 7 5 4 8 9. 33

1 .095 8 1 5 7 4 89. 33

1 .0940 4 7 4 8 8 9. 57

1 .0 94 0 3 4 7 8 3 9.5?

1 .0 92 1 3 5 4 5 8 9.71

1 .092 1 3 4 5 5 8 9.71

1 .0584 2 7 3 5 93.41

1 .0584 2 3 7 5 93.41

1 .051 1 1 9 1 4 94. ?5 1.0511 1 1 9 4 94.75

1 .0 195 1 3 5 8 9 8.15

1 .0 19 5 1 5 3 a 9 8.15

1 .n 10 0 1 n 5 8 9 9.39

1 .0095 1

1 n ^ 9 S • 4 7

1 .0095 1 2 10 2 99.47

1 .000 3 1 9 5 2 10 0. 72

1 .000 ^ 1 c 9 2 10 0. 72 .9919 1 2 5 8 10 1 . 90

.9 91 9 1 5 7 R 10 1 . 90

.9 754 3 1 0 4 0 104.17

.9 754 4 4 1 0 0 104. 17 .9717 2 n 7 1 0 104. 88 .967 7 1 0 10 4 105. 50

137
Sodium Calcium Beryllium Fluorosilicate, leucophanite, NaCaBeFSi205 (orthorhombic)

Structure

Orthorhombic, P2i 2^ 2^ (19) ,Z=4 [Cannillo

' et al. , 1967]

Lattice parameters

a=7.401±0.008, b= 7.420±0.008, c= 9.939±

0.005A [ibid.]

Density

(calculated) 2.961 g/cm^ [ibid.]

Thermal parameters

Isotropic [ibid.]

Scattering factors

Be^S F"*, Na""*, Si^% O"^ [3.3.1?^]

Ca^'i [3. 3. IB]

Scale factor

(integrated intensities) 2.059 x lO'*

Additional patterns

1. PDF 18-711 [ Neumann and Bergstal, Min.

Geol. Museum, Oslo, Norway]

Reference

Cannillo, E., G. Giuseppetti , and V.Tazzoli

(1967) . The crystal structure of leucophanite. Acta Cryst. 23, 255-259.

Calculated Pattern (Peak heights)

0 d (A) /

2 0 0 1 1 1 4 . 90

4.9 7 1 U 0 n 2 1 7.84

t .6 3 5 1 1 1 19.14

U .1 3 ? 1 0 2 + 21 .52

3 .604 n 0 1 1 7 24.68

1 7 1 > ? 0 1 + 25.66

3.3 1? 3 1 ? 0 + 26.90

3 5 1 ? 1 + 28.36

3 .n?3 1 1 n 1 3 + 29.57

? .97? 3 0

0 ? 2 30.04

? . 9 68 3 ? 0 ? 30.08

? .7 S6 100 2 1 2 + 32.46

? .fi ?n 9 7 ? 0 34 . 20

? .534 1 ? ? 1 35.40

? 85 ? 0 0 4 36.12

? 7

1

1 0 ? 3 36. 32

? .<»no 2 0 3 1 37.44

? .355 1 0 I 0 4 + 3 8.18

? .3U6 1 u 1 3 0 + 38. 34

? .3itl 1 7 3 1 0 + 38,4?

? 8 ? ? 2 3 8.82

? .?83 3 1 3 1 39.44

? .?7a U 3 1 1 39.5?

? .?l*S 5 1 1 4 4 0.14

? .? 1 u 1 ? n 3 2 40.77

? .? ID 1 c T, n ? 40. 80

? .118 3

3 1 7 42.66

? .055 7 ? ? 3 44.07

1 .988 1 9

? 1 4 + 4 6.60

1.8 99 ? 3 2 7 + 4 7. 86

1.855 5 n 4 n 4 9.08

1.8 50 7 u 0 0 49. 20

1 .803 t| ? 2 4 50.58

1 .799 14 1 4 0 50. 70

1 .795 U 4 1 0 50.8?

1.7 70 ? ]

I4 1 51.58

1 .767 ?

1* 1 1 51 .70

1 .751 0 2 5 57.18

1 .747 1 1 3 0 + 5 7. 34

1 .73« 1 4 0 2 5?. 76

1 .7?n 1 3 3 1 5 3 . 20

1 .705 1 8 1 3 4 53.70

1 .7 0U 1 7 3 1 4 5 3. 74 1.5 9? 14 1 4 2 54. 16

1 .S8R 14 4 1 7 54 . 30

1 56 7 4 ? n + 55.44

] .6Ufl 5

3 3 2 55.74

1.616 1 0 1 6 56.9?

1 .583 3 3 2 4 + 58,2?

1 .579 5 1 1 6 58.38

138
Sodium Calcium Beryllium Fluorosilicate, leucophanite, NaCaBeFS^Og (orthorhombic) - continued

Calculated Pattern (Peak heights)

/I /A \ a (A.)

11 hkl 29(1 , A = 1.54056 A

1 .S7S ? 4 7 5ft. 56

1 . S 7 1

1

1 u 2 2 5P . 77

1 .SUS 1I 3 3 3 59.80

1 • ' 1 J J 3 1 5 + 61.10

<f 0 2 6 + 61,74

1 .a 87 5 2 1 6 + 67.64

1 DO 1 4 1 6 3.38

1 ii tin

1 1 5 1 64 . 70

1.4 00 i| 2 2 6

c. C 7 c

1 .397 3 1 5 2 CCn ri Qli .

1 .393 2 5 1 2 67.12

1 .377 7 4 2 4 6 8.00

1.375 7 0 3 6 + 6 8.14

1.352 3 3 1 6 + 6 9.44

1 .332 1 1 5 3

7 n c ii

' 1 1 . b H

1 .327 U 2 5 2 70 . 94

1 "IOC 5 5 7 2 7 1 in

1 • .1 1 u 3 4 4 0 7 2.04

i • ^ lib 7 1 2 7 7 7 76

1 Q Q 1 4 4 1 7 7.76

1 .?90 1 3 2 6 + 7 3 . 36

1 "> 7 y 1 3 5 0 + 7 4.56

I • r t> f 7 4 4 2 74 . 90

1 "yen 1 5 3 1 7 5.38

1

=; 1 4 7 5.84

1 .2U2 1 n 0 R 76.64

1.737 7 0 6 0 +

"7 "7 n c

1 .7 3U 3 6 0 0 + 77 Q f f » / r\ 1.719 7 1 4 6 7 8 • '1

0

1.717 2 4 1 6 7 8.^0

1 .205 1 2 5 4 79,S0

1.7 02 2 3 3 79.72

1 .1 82 1 6 1 2 81.34

1.171* 1 1 5 5 8 2. 00

1 .1 77 1 2 4 f> 8 7.70

1 .1 68 1 2 3 7 87.50

1 . 1 * 1 1 2 6 2

ail Q Q 1.13 9 1 6 2 2 1.13 2 1 3 5 4

Q C 7 C 1.127 1 5 4 2 + SF, . 24

1 .1 23 1 2 2 8 86 .66

1.110 1 0 3 a + 87.88

1 .1 07 1 0 6 4 88.18

1 .1 05 2 3 4 6 + 88.47

1 .097 3 3 1 a + 89.16

1 .095 2 1 6 4 89.47

1.093 > 1 5 6 89.6?

1 .092 2 5 1 6 89. 74

1 .010 1 2 6 5 99.38

Calculated Pattern (Integrated)

0

1I /A \ r1 2d('')

>i = 1.54056 A

5 .9 5 2 1 0 1 1 1 4. 69

5 4 7

1

I n 1 4.97 1 9 0 0 2 17 fl 7 4.6 4 8 1 1 1 1 1 3 4.13 1 0 1 2 7 1,50

4.13 2 1 0 2 2 1.57

3 .6 06 6 2 1 1 7 7 4, 67

3 .4 76 1 0 n 2 1 2 5.61

3 .4 6a 1 3 2 0 1 2 5. 6 7

3 .3 17 3 1 2 n 7 S. 86

3 .3 17 3 7 1 0 7 6. 90

3 .1 46 P 1 2 1 2 8.34

3 .1 4? 3 2 1 1 2 8. 38

3 .0 25 1 G n 1 3 2 9, 50

3 .0 24 8 1 n ^ 2 9. 52

2 .9 73 3 6 n 2 7 3 0. 03 2.9 68 3 1 2 0 7

7 n n ii

2 .7 59 9 4 1 2 7 ^ ?• 4 ^ 2 .7 56 10 0 2 1 7 s X • 0

2 .6 20 1 5

-> 2 0

7•> (1»* on , )

)

2 .5 33 2 2 2 1 3 5. 40

2 .4 85 3 0 0 4

2 .4 71 1 0 2 3 3 6, 3 7

2 .4 00 ? n 3 1 77 (1 fi

7 .3 56 7 n 1 4 3 8.16

2 .3 56 a 1 0 4 3 8.17

7 .3 4b 1 6 ! 3 0 3 8,34

2 . 3 44 4 1 2 3 3 8,37

2.^4? 4 2 1 3 3 8,40

2.3 41 1 4 3 1 0 3 8,47

2 .3 18 4 7 2 2 7 3 8, 82 2.7 83 4 1 3 1 3 9,44

2 .2 79 5 3 1 1 3 9, ^ 2

2 .2 U5 a> 1 1 4 4 0,13

2.7 11, 1 8 0 3 2 4 0,71

7 .7 in ] 8 3 0 2 4 n, 80

7 .1 21 2 1 3 2 4 2, 58

2 .1 18 4 3 1 2 4 2, 66

2 .0 55 U 2 2 3 4 4, 03

2 .0 14 1 2 3 1 4 4.98

1 .9 89 1 8 1 2 4 4 5.58

1 .9 87 2 0 2 1 4 4 5.61

1 .9 00 2 2 3 2 4 7. 83

1 .8 98 2 3 2 2 4 7, 87

1 .8 59 2 1 1 5 4 8. 97

1 .a 55 7 n 4 0 4 9, 07

1 .8 50 1 0 u 0 0 4 9. 20

1 .8 24 1 0 4 1 4 9, 97

1 .803 7 2 ? 4 5 n. 59

1 .7 99 4 1 4 0 5 0, 69

139
Sodium Calcium Beryllium Fluorosilicate, leucophanite, NaCaBeFSi20g (orthorhombic) - continued

Calculated Pattern (Integrated)

° d (A) / 2d(°)

X = 1 '^dO^fi A

1 .7 95 u U 1 n 5 n. 82

1 .7 71 3 1 u 1 5 1. "^S

1 .7 67 3 1 1 5 1.70

1.7 5? 3 D 2 5 5 2.16

1 .7 51 3 2 0 5 5 7,19

1 .7U7 2 2 3 3 5 2.3?

1 .7 1*7 1 6 3 3 n 5 2. 34

1 .7 i»f. 2 3 2 3 5 2, 36

1 .7 38 1 n i» 2 5 2. 62

1 .7 31* 2 n n 2 5 2. 7S

1.7 ?n 3 3 1 5 3. 20

1 .7 06 2 7 1 3 5 3, 69

1 .7 m 2 2 3 1 U 5 3. 75

1 .6 92 7 1 U 2 5 4.17

1 .5 88 l» H 1 2 5 4. 23

1 5g 7 2 4 0 5 5. 36

1 .6 56 0 0 6 5 S. 42

1 .6 5S 9 u 2 0 5 5. 45

1 .6 US 8 3 3 2 5 5. 74

1 .6 35 1 2 H 1 5 6.19

1 .6 33 1 « 2 1 5 6. 28

1 .b 17 1 0 1 6 5 6. 91

1 .5 8U 2 2 3 5 8.19

1 .5 8i4 2 2 2 5 5 8. 21

1 .5 83 3 3 2 4 S 8. 22

1.5 81 7 1 u 3 5 8. 31

1 .5 79 5 1 1 6 5 8. 38

1 .5 78 U 4 1 3 5 8. 42

1 .5 73 1 2 u 2 5 8. 64

1 .5 71 1 n 2 2 5 8. 73

1 .5 45 i

-t, 3 5 9. 81

1 .5 17 2 1 3 5 6 1. 05

1 .5 15 3 3 1 5 6 1,11

1 .5 13 1 n 2 6 6 1.23

1 .5 12 1 2 n 6 5 1. 26

1 .<* 8? c; 1 2 6 6 2. 63

1 81 6 2 1 6 6 2. 66

1 .a 66 2 3 i» 1 6 3. 37

1 .1* 55 1 u 1 4 6 3. 92

1 .« 40 2 1 5 1 6 4. 69

1 ?9 1 ^ 3 If 6 5. 24

1 .a on 9 2 2 6 6 6. 75

1 .3 96 ? 1 5 2 b 6. 96

1 .3 95 1 n 1 7 b 7. OS

1 .393 2 1 2 6 7. 1?

1 .3 79 2 l» 4 6 7. 90

1 .3 78 3 2 4 5 7. 98

1 .3 77 1 2 5 n 6 8. ni

1 .3 76 2 n 3 6 6 8. 0!^

1 .3 75 2 3 n 6 6 8. 1 3

Calculated Pattern (Integrated)

o d (A) / hkl o

1 .3 75 2 5 2 0 6 ft. 1 5

1 .364 1 2 5 1 5 a. 75

1 .3 62 1 2 1 5 6. 89

1 .3 54 1 0 5 3 6 9. 33

1 .3 53 1 3 4 3 6 9. 39

1 .3 53 3 1 3 6 6 9. 40

1 .3 52 1 4 3 3 6 9. 43

1 .3 52 3 3 1 6 5 9.45

1 .3 51 1 0 3 5 9. 50

1 .3 32 2 1 5 3 7 0. 65

1 .3 27 q 2 5 2 7 0. 95

1 .3 25 9 5 2 2 7 1. 09

1 .3 12 1 3 3 5 7 1 . 90

1 .3 10 8 4 4 0 7 2. 03

1 .3 05 1 1 2 7 7 2.33

1 . 7 99 7 4 4 1 7 2. 75

1 .2 90 1 2 3 6 7 3. 33

1 .2 89 1 3 2 6 7 3- 36

1 .273 1 4 3 4 7 4. 50

1 .2 7? 1 4 2 5 7 4. 52

1 .7 72 3 5 0 7 4. 56

1 .2 67 3 4 4 2 7 4. 90

1 .2 60 2 5 3 1 7 5. 38

1 53 1 5 1 4 7 5. 84

1 .2 42 3 0 0 8 7 6. 63

1 .7 37 4 0 6 0 7 7. 05

1 .2 36 1 0 4 6 7 7. 13

1 .2 34 1 4 0 6 7 7. 24

1 .2 "».4 3 6 0 0 7 7.29

1 .2 24 1 6 0 1 7 7. 99

1 19 c; 1 4 6 7 8. 40

1 .2 17 4 4 1 6 7 8. SO

1 .2 05 2 2 5 4 7 9. 50

1 .2 03 2 5 2 4 7 9. 63

1 .2 02 3 3 3 6 7 9. 71

1 . 1 85 1

I nc 7 'i I . i /

1 .1 82 2 6 1 2 8 1. 35

1 .1 74 2 1 5 5 8 2. 00

1 .1 72 1 2 4 6 8 2. 18

1 .1 68 1 2 3 7 8 2. 49

1 .1 65 1 2 6 1 8 2. 80

1 .1 59 1 u 4 4 8 3. 32

1 .1 42 2 2 6 2 8 4. 87

1 .1 39 2 6 2 2 8 5. 08

1 .1 32 2 3 5 4 8 5. 76

1 .1 31 1 5 3 4 8 5. 86

1 .1 27 2 4 5 2 86. 19

1 .1 27 2 5 4 2 8 6. 25

1 .1 23 2 2 2 8 8 6. 66

1 .1 14 1 4 1 7 8 7. 52

140
Sodium Silicate, alpha (EI), Na2Si205 (orthorhombic)

Structure

Orthorhombic, Pcnb (60), Z=4

Cruickshank, 1968]

[Pant and

Lattice parameters

a=6.409±.002,b=15.423±.004,c=4.896±.002A

(published value, b=15.422A) [ibid.]

Thermal parameters

Isotropic: Na 1,212, Si 0.634;0(1) 1.548;

0(2) 0.988; 0(3) 1.190

Density

(calculated). 2.50 g/cm" [ibid.]

Polymorphism

At 1 bar pressure, sodium disilicate

glass can be crystallized to yield six

crystalline polymorphs designated as

0.111, CLii, ai, 3, Y, and 5 phases. Only

the ax and 3 polymorphs have any true

ran^e of thermodynamic stability [Williamson and Glasser, 1955]

Scattering factors

0° , Na° , Si° [3.3.1A]

Scale factor

(integrated intensities) 1.969 x 10*

Additional patterns

1. PDF card 18-1241[Range and Willigallis,

Mineralogisches Institut. Freie Universitat, Berlin, Germany, 1964]

2. PDF card 19-1237 [Williamson and Glasser, 1965]

Reference

Pant, A.K. and D.W.J. Cruickshank [1958].

The crystal structure of a-Nas SigOg , Acta

Cryst. B24, 13-19.

Williamson, J . and F.P. Glasser (1955). The

crystallization of NagO • 2Si02 -SiOs glasses, Phys. Chem. Glasses 7, 127-128.

Calculated Pattern (Peak heights)

a {A) 1 Hnl

A = 1.54056 A

I* .929 62 1 2 0 17.98

3 .890 10 1 0 1 22 • 8 3.857 44 Q n Q £973 n ti • U H 3.773 100 I I 3 . < 7'* 4 I \

3.30'» 100 1 4 0 2&.96

3 .20'* 20 2 0 D 2 7 • 8 2 3.102 5 I 3 I 5ft 7 c 2.959 1 2 2 Q jxJ xn •

1 B i 0 2.738 5 1 4 I ty C fl

2.S42 29 2 1 1 33.90

2.53? 16 2 2 1 35.42

2 .

i* *» 8 55 0 2 36.68

2.117 1 3 1 5 1 37.15

2.385 1 3 1 6 0 37.68

2. 378 9 2 3 1 37.80

2.333 2 0 2 2 38.56

2 . 262 1 1 1 2 39.82

2 .202 3 2 4 1 4 0.96

2 . 1 IS 5 1 6 1 4 2.10

2.067 2 0 4 2 43.76

2 .005 7 2 6 0 45.18

1 .967 14 1 n 2 46.12

1.945 12 2 Q 2 0 . D 0

1 .928 4 0 g 0 4 7.10

1.917 2 1 7 1 47.33

1.859 20 3 14 0 4 8.68

1 .8'»6 e 1 8 0 49.32

1 .829 1 3 3 1 4 9.80

1.773 1 0 6 2 51.50

1.74b 1 3 4 1 52.36

1 . 708 7

1 6 2 5 3.60

1.653 4 3 5 1 + 55 .54

1.645 3 2 5 2 55.84

1 .643 4 3 s 0 55.92

1 .602 3 4 0 0 57.48

1.581 1 1 3 3 n 1.573 4 \ I 3 D 0 . D £ 1.565 2 2 3 I 3 ft0 . Q^ C0

1 'i A 1

->J to

1X 59.28

1 . 551 2 2 6 2 59.56

1 .549 2 1 2 3 59.52

1 .542 7 10 0 59 .92

1 .535 3 3 3 2 60. 1 8 1.515 3 0 8 2 61.12

1 .485 1 3 3 4 2 62.48

1 .481 7 4 4 0 62.66

1 .474 2 1 a 2 63.00

1 .463 2 1 4 3 63.52

1.460 3 4 3 1 63.69 1

141
Sodium Silicate, alpha (DI), Na2Si205 (orthorhombic) - continued

Calculated Pattern (Peak heights)

o d (A) / hkl

X = 1.54056 A

1 .i^s 5 2 1 3 64 . 28

1 .UUi* 9 2 9 1 54 . 48

1 U 7 1 3 3 8 0 65 . 14

1 • t29 5 2 2 3 65 . 24

1 u n 7 2 1 56.36

1 . jgg 2 2 3 3 66- 80

1 .364 3 3 S 2 56.76

i • J o J 3 4 5 0 + 68 . 98

1

"7 ti 7 1 • 5 H /

•5 1 6 3 69. 76

1 • i 4 1 2 nu £. 70..14

1 . 33& 1 4 1 2 70,.44

1.319 1 1 1

1

1 71 .46

1 « SljD 7 0 10 2 72 .35

1 7 n n 3 7 2 72.58

1 "> Q 7 1 7

-J Q 3 72 .88

1 . ?8S 2 0 12 0 73 .64

l.?66 1 4 4 2 74 .94

1 ^ u 1 5 2 0 75 .06

1 4 7 1 75 .88

1 7 C 1 • c J O 2 Q c 77 . 1 2

1.232 2 4 8 0 77 .38

1.724 1 0 0 4 78 -00

1 Ton 0 1 4 78 .28

1 "? n Q 2 10 2 73 . 1 8 2 5 80 .22

1 . 1 88 1 4 6 2 80 .60

1.171 1 1 3 4 82 .30

1.161 2 2 8 3 83 . 1 4 1.150 6 c 5 1 84 .06

1.14 3 1 2 0 4 S4 .70

1 .138 3 4 9 1 + 85 .20

1.135 3 1 1 3 1 86 .48

1 111 1 . 1 1 I 4 10 0 87 .78

1 . 1 U ^ 2 9 3 80 .00

1.106 2 ni_t 88 .30

1 .101 1 4 3 2 + 88 .76

1 .086 1 1 14 0 + 90 .40

1.041 1 6 1 1 95 .42

1 . 04 Q 1 3 3 4 95 .56

1 n "5 a 1 3 4 4 97 .58

1.023 1 6 3 1 97 .72

1.012 1 4 10 2 99 . 1 6 1.009 1 2 11 3 93 . 4 B

1 . 005 1 5 9 1 100 .12

.994 1 1 1 1 5 1 101 .58

.9926 1 1 1 4 2 101 .80

.9791 1 3 14 0 + 103 .75

.9767 1 6 1 2 104 .12

.9582 1 5 5 3 107 .00

.9566 1 3 7 4 + 107 .26

Calculated Pattern (Integrated)

d (A) /

4.929 55 1 2 0 1 7.98

3.891 7 1 0 1 22.84

3.356 4 3 0 4 n 2 3.05

I

11 i 7 7 C C 4

1i c.1

i. c: D • b ^1 3.304 100 1 4 0 26.95

3.204 1 9 2 0 0 27.62

3.102 5 3 28. 7 5 2.959 I 2 2 0 3 0.18

2.739 5 \ 1 3 2.67

2.642 32 2 1 1 33.91

2.533 18 2 2 1 35.4 1 ^7 • u*t cD a*t

11 2 1^ Q .> 0 . H J

Ll ll Si *1 • *t H 0 0 u

nJ nu

y

i. 7 C C A

1 c 1 7 7 17

2.386 1 4 1 5 0 37.67

2.377 4 2 3 1 37.81

2.333 <; n C. £. 2.262 1 1 0

C. 7 Q C 7 2.201 5

-3c 4

11 4 0.95

2.145 5 1 6 1 42. 1 0 2.067 2 0 4 2 43.77

2.005 9 2 6 0 4 5.18

1.967 1 8 1 4 2 46.11

1.958 3 3 0 1 46.3 3

1 . 945 1 3 2 0 2 46.65

1.942 4 3 1 1 46.73

1.930 c c J. C

1 • y £ £> b n

U

Q0 n ll 7 in

1 Q 1 7 1i 7f 1 ll 7 70

1.859 24 3 0 48.5 9

1 .846 10 1 8 0 49. 32

1 D 7 n I J7 7

i

(1 Q 7 Q

1 777 -7

Z- 0u

c0 c D 1 . D i

1 . 746 2

7 1 C 7 7 C

1 . 709 3 1 6 2 53.5 9 1.653 5 3 5 1 55.54

1.652 1 2 6 0 55.59

1.645 2 2 5 2 5 5.83

1.643 4 ' 6 0 5 5.92

1.602 3 14 0 c 57.4 7 1.582 1 1 0 3 58.29

1.573 5 1 1 3 58.6 3

1 .565 3 2 8 1 58.96

1 .556 1 3 b 1 59.28

1.551 2 2 5 2 59.55

1 . 549 1 1 2 3 5 9.63

1 .542 9 0 1 0 0 59.93

1 .536 3 3 3 2 60.19

1.515 2 4 1 1 61.10
Sodium Silicate, alpha (HD, NajSioOj (orthorhombic) - continued

Calculated Pattern (Integrated)

o d (A) I hkl 0

\ = 7 CTAriCe: A ^ I tD'tUo 0 ri

1.515 3 nu

Q c. 61.14

1 .'85 18 » C 62.47

1 .«»80 2 u 62.75

1 .'»7«» 2 1 8 2 63.01

1 .'»63 2 1 « 3 63.53

1 .UBO C,J 1 1 .HH^ 6 £. 1 3 64 .28

10 ->

C. i 64.43

1 .U31 3 3 8 0 55.12

1 .«»29 7 2 2 3 65.23

1 »'»07 •t 11 6 5.37

1 .399 2 7 7 56.80

1 .36<« « c0 68.7 5

1 .361 1 2 3 68.95

1 .360 6 0 69.01

1 . 3*»7 i. C0 7 69.7 5

1 .3i»l nU c. 70.14

1 .336 1

1

£. 70.44

1.319 1 11 1 71.46

1 .305 ' 0 10 2 72.36

1.300 1 C. 72.6 9

1 .297 1 nu 7 72.88

1 .285 nu

1 7 nU 73.64

1 .266 1 n (« 2 74.93

1 .26'* 1 5 2 0 75.05

1 .253 -71 1 7 5.89

1 .2H2 1 £. 1

1

1 76.63

1.236 1 cD 1 1 77.10

1 .236 3 3 8 2 77.1 3

1 .232 1 < 8 0 77.38

1.22'* nU 0 4 7 fl n n

1 .220 1 0 1

I* 78.29

1 .209 1 i 1 0 2 79.19

1 .196 «* 3 5 3 80.23

1 .189 1 4 6 2 80.78

1.171 1 3 8 2 • 2 8 1.161 2 8 3 83. 13

1.151 1 1 5 5 1 84.06

1.1'43 1 2 0 '» 84.70

1.138 <4 9 1 85.17

1.138 0 12 2 85.20

1.138 0 5 4 85.23

1.135 1 13 1 85.50

1.111 << 10 0 87.77

1 .109 2 9 3 88.00

1 .105 0 6 4 88.38

1 . 102 0 1'* 0 88.7 5 1.101 <« 8 2 86.8 3

1 .086 1 \>* 0 90.38

1 .085 2 1 3 1 90.4 7

Calculated Pattern (Integrated)

d (A) / hkl EdC)

A = 1.54056 A

1 2 1 2 2 91 . 8 3 1.055 1 1 7 (| 93. 75

1 .049 1 \ \ 1 3 94 . 4 8

1 .041 2 6 1 1 95. 42

1 .040 2 3 3 4 95. 57

1 . 024 3 3 97 . 5 8 1.023 1 g 11 97 . 7 3 1.012 2 14 1 n c 99. 1 6

1 .009 1 2 1

1

3 99. 4 8

1 .005 1 5 9 1 100. 1 3

.9941 11 1 D i 101. 5 9 .9925 1

1 li £. 101. 8 1 .9816 J7 b

H4 103. 4 0 .9791 I 3 14 0 103. 75

.9790 I 5 0 2 103. 77

. 977 1 5 1 2 104. 07

.9707 J 4 1 4 105. 03

.9631 2 12 3 106. 23

. 9582 \ 5 5 3 107. 01

Q c; C 7 3 7 4 107. 25

.9490 1 13 3 108. 51

.9385 5 5 3 110, 33

.9296 2 2 5 111. 91

.9221 0 1

1

4 113. 31

.9193 2 1 3 3 113. 84

.9091 2 3 14 2 115. 84

.9059 1 1 5 5 115. 4 9

143
Sodium Zirconium Fluoride, NayZrgFjj (hexagonal)

Structure

Hexagonal, R3 (148), Z=3, [Burns et al.,

1968]

Lattice parameters

a=13.808, c=9.429,fi

(published value: a=13.807A ) [ibid.]

Density

(calculated) 4.3 04 g/cm° [ibid.]

Thermal parameters

Anisotropic [ibid.]

Scattering factors

Na'' , F" [3.3.1A]

Zr*** values from 3. 3. IB, corrected for

dispersion using Af'=-0.6 and Af''=2.4

[Burns et al. , 1968]

Scale factor

(integrated intensities) 74.02 x 10*

Additional patterns

1. PDF card 10-177 [Insley et al.,1956]

Reference

Burns, J. H. , R.D.Ellison, and H .A . Levy ( 1968)

.

The crystal structure of NavZrgFsi, Acta

Cryst. B24, 230-237.

Insley, H. , T.N. McVay, R.E. Thoma, and G.

D. White (1955) . Optical properties and

x-ray diffraction data for some inorganic fluoride and chloride compounds ,ORNL2192, page 58, (Oak Ridge National Laboratory, Tennessee)

.

Calculated Pattern (Peak heights)

d (A) / hkl o A = 1.54056 A

7.4 1 78 1 1 11.34

o . 30 1 2 1 1 0 12 -o2

5.05 2 1 2 1 17 .5 o 4. 3 5 Q 1 2 2 0.24

4 . G 7 4 1 1 2

- 1 + 21 .60

3. 387 20 3 0 0 22 .28

3. 70 2 2 2 24 .02

3.453 1 0 2 n 25 .78

Z.2o? 1 0 2 1 - 2 + 2 7.32

3.14? 3f. n a 3 2 h . 3 f.

3.123 1C3 I 1 + 2o .50

2 . c 5 0 6 4 1 31.3 b 2.712 22 i T _ 2 + ^ . 0 n 2.535 "Z 2 3 - 1 34 .00

2 . o 0 3 1 u 1 34 . 3 4

2. 4S 8 3 3 7 + 3 c . 3 3

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

2.371 7 3 c. _ o 37 .3?

2.324 2 2 / _ 7 3a .7 2 2.31a 3 0 1 3 6.32

2.313 2 1 G 4 35 .90

2.197 3 2 4 1 41.04

2.133 1 5 0 2 42.34

2.030 5 1 2 — 4 43.26

2.03 3 8 4 2 2 + 44 .4 2 2.008 9 1 4 -3 + 45.12

1.95 45 1 ? 1 2 + 45.42

1.3203 46 1 3 4 47.28

1.3146 59 5 2 0 + 47.4 4

1 . 8625 9 0 i 48.86

1 . 3575 6 3 3 3 49.00

1 ceil 1 . o 5 1 1 nu U4 Q 1 fl -3 • 1 tS 1.6145 7 3 50.24

1 .7905 6 1 ^ I 50 .36

1 . 74 04 2 2 1 _ c 52 .5 4

1 . 700S 2 s 1 2 53.8 6

1 • ^ O 1 ^ 5 2 + 54.54

1 .G39I 1 7 1 - S + 56 .06

1 .f;34e 39 2 f, - 1 + 56 .2 2 1.S311 2 2 4 c _ t| 56.36

1 . S060 2 5 3 2 57 .32

1 .5673 2 1 5 -4 58.0 6 1.58 36 2 1 7 0 56.20

1.5715 2 0 6 56.70

1.5643 5 2

c, 2 + 5 9.00

1.5114 2 5 4 1 + 61.28

1.4753 1 J

a

1 62.90

1.462? 2 0 3 6 63.5 8 1.4564 1 ^ 4 -2 6 3.36

1 .4473 3 4 2 5 1.44 33 2 7 7 - 1 64 . 4 8

1 .4427 7 1 0- 4 64.54

1.4301 2 2 6 65.18

1 .4250 1 8 0 2

6 5.44

1.4173 3 ^, 1 - 5 65.8 6

1 . 3843 2 1 1 + 67.62

1.3807 2 5 5 6 7.32

1 . 36 10 2 3 - 5 66.94

1.3563 9 7 6 -4 + 63.20

1 . 34 6 3 1 4 1 D + 69.60

1.7907 1 1 - 7 73.28

1 . 24 81 7 1 3 7 76 .22

1 . 24 53 5 el £ _J 76 .4 2

1 . 24 2d P s 1 - 1 + 7' .6 2 1.734 1 1 0 6 6 77.24

1.2146 7

5 -5 + 76 .70

1.^115 3 5 -2 + 78.36
Sodium Zirconium Fluoride, Na^ZrgFo, (hexagonal) - continued

Calculated Pattern (Integrated)

d (A) / hkl

2(9 ^'°)

^ = 1.54056 A

7 » 4 3 b U 1 c

11 11.^4

90 1 0 1 1 u 1 2 . f 1 5. OS 1 9 n c 1 17.55

34 11 20.2 3 4 . oe 9 2 1 1 21.7 9 4.08 3 3 1 _ J ""1.79 3.986 1 9 Q 22.23

5.702 O 2 Q 2 24.02

3.452 1 0 u 25.79

3.263 5 1 2 2 27.3 1

J . c. D .3 6 1 _ 3.14 3 33 n J ^ 28.37

3.129 100 1 3 1 28.5 1 3.129 1 3 1 - 1 28.51

2.850 7 4 0 1 31.36

2.713 1 1 2 32.99

2.713 2 3 1 3 - 2 32.99

2.o34 7 2 3 - 1 34.0 1 2.609 1

ii 1 0 34.34

2.463 2 3 0 3 38-37

2.468 1 3 3 36.37

2.371 X 3 2 -2 37.91

2.324 2 2 2 - 3 3d. 7 1 2.318 2

n

5 1 38.8 1 2.313 1 1 0 4 38.91

2 . 1 9 S u 4 1 4 1.34

2.133 1 s 0 2 42.34

2.094 1 1 5 - 1 43.16

2.090 g 1 y 43.25

2.038 6 4 2 2 44.4?

nHJc — 2 -4 H • ^ 2 . G a ri 1 1 3 45.12

2. COS 2 1 3 4 5.12

2.008 5 1 - 3 45.12

2.008 4

i» 1 -3 45-12

i • > D M ::, i 1 I 5 2 4 6-4 ? 1.9545 4 1 - 2 4 6-4?

1

. °245 1 u 3 1 4 7.1-^ 1.9245 4 3 4 - 1 4 7.19

1 .9214 5 5 1 3 4 47.2 7

1 Q 1 Li

X. m T i. H r 7 2 0 4 7.4 4

1 . 9 1 4 fc 3 2

c 0 47 -4 U

1 . 8526 I 2 n 1 5 4 o - c 5

1 . S563 1 i 3 3 4 9-32

1 . o 5 1 C 1 4 0 4 4 9.11

1 . =145 5 3 4 £ 50.24

1.8145 4 4 3 ~2 50-24

1 . 7904 7 1 1 50.96

1 . 74G4 2 1 - 5 52.54

1.700c 2 6 1 2 53.36

Calculated Pattern (Integrated)

d (A) / hkl

^ V/ 1 / o A — i .OH-UDO /i

i • O Lt ^ 1 ( 0 I 5 4 • 5 5 1.6809 7 3 1 54 .5 5 1.6393 1 R 1 3 - 5 5 6 . G 5

1 . b3 93 1 3 1 5 56 .0 5

1 . 6353 1 7 2 3 56.20

1.6353 2 2 5 3 56.20

1.6353 4 2 5 -3 55.20

1.6353 1 7 5 2 -3 56.^0

1.63 32 1 7 o - 1 56.28

1.6313 1 4 2 -4 55.35

1 . SOoi 2 5 3 2 57.32

1 . 587C 2 1 5 -4 58 .G 5 1.5839 1 1 7 0 58.20

1.5715 2 0 0 5 5 6.70

1 .5643 6 2 6 2 59-00

1 • 5 6 4 3 1 O 2 - 2 5 9.00

1.5113 3 5 4 1 61.2 9 1.5098 1 u -4 61.3 5 1.4763 2 0 B 1 62.90

1.4620 4 u 3 6 63.5 9 1.4562 2 5 4 -2 6 3.87

1.44 79 4 4 2 5 64.2 5

1 . 44 37 1 7 2 - 1 64 .4 9 1.44 24 2 1 6 4 54 .56

1.4303 2 2 2 6 65.17

1.4249 1 S 0 2 65.45

1.4171 3 5 1 - 5 65 5 1.3844 3 g 1 1 6 7.61

1.3832 1 7 5 4 6 7.66

1 . 3 8 0 H 1

<^ 5 0 67. c 1

1.36 09 1 4 3 - 5 6 6.34

1 . 3574 3 6 4 -1 5 9.15

1.3563 1 2 2 6 -4 69.2 1 1.3462 1. 4 1 6 6 9.83

1.3462 l' 4 1 -6 69.8 0

1 . 3109 1 c 1 5 7 1.37

1.29 37 1 7 3 -2 73 .0 S

1 . 2909 1 1 2 -7 73.2 7 1.2561 1 5 3 5 74.95

1 . 24 80 4 1 3 7 76 .2 3

1.24 53 e, 75.4 2

1 . 24 26 4 b 5 1 76.6 2

1 .2426 5 9 1 - 1 76.6 2 1.2343 1 0 6 £ 77.25

1.2231 1 4 0 7 7 7 . 9 1.2148 2 2 5 - 6 . 7 1 1.2143 1 5 2 c 7c. 7 1

1 . 2 1 4 S 1 5 - b 7c .7 1 1.2114 1 q 1 2 7 h . ':; 6 1.2114 r- c 7 8 . i c
strontium Azide, Sr(N3)2 (orthorhombic)

Structure

Orthorhombic, Fddd (70) ,Z=8 [Pringle and

Noakes, 1968]

Lattice parameters

a=11.82, b=11.47, c=6.08 A [ibid.]

Density

(calculated) 2.766 g/cm^

Thermal parameters

Anisotropic [ibid.]

Scattering factors

Sr^", N"°-% N"""-^, calculated from Sr°

and K° averaged, from N" ^ and N° [3,.3. LA]

Scale factor

(integrated intensities) 15.021 x 10^

Reference

Pringle, G.E. and D.E. Noakes (1968). The

crystal structures of lithium, sodium,

and strontium azides. Acta Cryst. B24,

262-269.

Calculated Pattern (Peak heights)

d (A) / hkl 2d( )

^ A = 1.54056 A

89 6 1 1 1 1 IS .1 ?

^ . 1 1 100 2 2 0 21-5 8 3. 177 85 3 1 1 28 .06

3.121 cr 1 3 1 28 .58

2. 368 27 0 4 0 31.15

2. 703 27 2 0 2 33 .1 2

t ^ Q C

£ . OO D 39 0 ? 2 3 3,34

2. 50 1 60 3 3 1 35 .88

2. '4 45 8 2 2 2 36 .72

2. 16<* 21 c; 1 41.70

2.112 18 1 5 1 42 .78

2.058 6 4 4 0 43.9 6

1 . 988 1 3 4 2 2 45 .60

1 . 96 7 28 2 4 2 + 46.10

1.909 19 5 3 1 47 .60

1.885 5 3 5 1 46,2 4

7 6 2 0 Hoti O Q II • (5 1.819 7 2 5 0 50 .1 2

1 .780 6 3 1 3 51 .28

1. 770 7 1 3 3 51.5 8 1.653 5 6 0 2 55 .54

i • o .3 u 4 3 3 3

^ /in 1. 61 8 8 0 6 2 56 .8 4

1 . 61 1 3 7 1 1 57 .1 2 1.589 4 5 5 1 58 .00

1 . 56 8 4 1 7 1 58 .8 4 1.561 1 2 6 2 59.14

1. 525 3 5 1 3 60 ,6 8 1.520 2 0 0 4 60 ,8 8 1. 507 1 5 3 51,50

1.497 1 7 3 1 61.9 4 1.478 4 8 0 0 62.8 4 1.468 3 3 7 1 53.28

1.432 6 6 4 2 + 65 .08

1.426 6 2 2 65 .40

1.419 3 4 5 2 65.7 4 1.417 6 3 5 3 65.84

1.372 2 6 b 0 68 .3 2 1. 35 2 3 4 0 4 69.4 8 1. 34 3 3 0 4 4 70 .00

1 . 327 3 7 5 1 70 .9 5 1.315 2 5 7 1 71,74

1. 31 3 3 6 4 0 71.8 2 1.295 4 8 2 2 73,02

1.290 4 4 8 0 + 73.3 4

1. 273 3 5 3 74.14

1.275 2 9 1 1 74 .35

1.267 3 2 8 2 74 .9 0

1 . 24 a 1 1 3 1 76 .78

1. 228 1 7 3 3 77 ,5 6

146
strontium Azide, Sr(N3)2 (orthorhombic) - continued

Calculated Pattern (Peak heights)

d /A) / hkl 2QC)

\ = 1.54056 A

1 . ?2 3 1 4 4

7ft in

1.212 2 3 7 3 78 .90

1.189 1 3 9 1 80 .7 4 1.178 2 5 2 4 81.70

1.166 2 2 6 4 82 .5 5

1.15 8 1 o J . H ^ 1.155 2 3 1 5 83.5 8 1. 155 2 7 7 1 63 .7 0 1. 151 2 1 3 5 83.8?

1.126 1 2 1 0 0 86 .32

1.122 2 5 7 3 86 .7 4 1.120 2 9 5 1 86 .8 8 1.10 3 1 o 1 88 - 5 8 1.102 1 m 0 2 88 .7 2 1. 097 1 Q 1 3 89 .20

1 . 09 1 3 ?, 5 2 89.82

1.083 2 6 8 ? 90 .5 6 1.077 1 1 5 91.3 6 1.073 1 0 1 G 2 91 .74

1.059 1 9 3 3 + 93.3?

i • U D 4

1i 2 J

1I 93.9 4

1 . 04 3 2 0 B 4 95 .22

1 . OU 0 2 3 9 3 + 95 .5 2 1.037 2 3

c 5 96 .30

1 . 026 1 10 U 2 + 97-00

1.024 1

1i 1 1 i

1 . 02 0 1 1 1 7

1 96 .1 0 1.013 2 o 6 4 93 .2 8 1.011 1 o 7 1 99 . 3 2

1 . 00 9 1

<4 1 0 2 99 .5 8

. 99 78 I n

J -> 6 +

. 99 38 2 P u 4 + ini .6 ? .9913 2 6 1 a C 101 .9 8

. 98 15 1 5 9 7 103 ,40

. 97 32 1 5 5 5 10 3-90

. 9555 1 7 3 5 + 1 07 .4 4

. 94 60 i i i i 7

. 9U 55 1 2 5 1 0° . 1 ?

. 94 31 1 2 4 6 + 109 .5 2

. 92U7 1 1 2 2 2 112.8?

.9211 1 10 ? 4 + 1 13-50

.9046 1 2 1 3 4 + 116.7?

. 90 25 2 3 1 1 3 + 117.18

.9011 2 2 1 2 2 + 117.4 8

. 3955 1 1 3 1 1 116.4 6

Calculated Pattern (Integrated)

d (A) / hkl

dtl( ) A = 1.54056

4. 89 59 1 1 1 18.12

4.12 IOC 2 2 0 21.57

3.177 82 3 1 1 28 .0 5 3.122 5 I 3 1 28.5 7 2.868 30 0 4 0 31.15

2. 703 31 2 a 2 33.11

2.686 45 0 2 ? 33.33

2.501 70 3 3 1 35.8 8 2.445 9 2 2 2 35 .7 2 ?. 164 27 S 1 1 41.7 1 2.112 22 I 5 1 42.7 8 2.05 6 8 4 4 0 43.9 6

1 . 988 16 4 2 2 45 .6 0 1.968 14 1 1 3 45.0 9

1 . 967 23 2 4 2 46.11

1.909 2 6 5 3 1 47.5 9 1. 68 5 6 3 5 1 48.2 4

1 . 86 3 10 6 2 0 48.8 4 1.819 9 2 6 0 SO. 1 1 1.780 8 3 1 3 51.2 7 1.770 9 1 3 3 51.58

1.653 7 6 0 2 55.54

1.630 6 3 3 3 56.39

1.618 1 1 n 5 ? 55.8 5 1.511 3 7 1 1 5 7.13

1.589 4 5 5 1 57.9 9

1 . 56 9 1 6 2 2 58.0 1 1 . 568 5 1 7 1 58.8 4

1 . 55 1 1 2 6 2 59.14

1 . 525 4 5 1 3 50 .6 8

1 . 520 0 0 4 60.9 0 1.505 2 1 5 3 61.5 0 1.497 1 7 3 1 51.9 3 1.478 6. c 0 0 52.8 4 1.468 5

7 7 1 53.2 9 1.434 1 (1 8 54 .9 9 1.432 8 6 4 2 55 .0 7

1 .427 3 1) 3 3 55.32

1.426 7 2 4 55.4 0 1.419 3 4 5 2 65.77

1.417 8 3 5 3 55.8 5 1.372 3 6 6 0 58 .3 1 1.35? u ^ a 4 69.4 8

1 . 34 3 5 0 4 4 70.0 0

1 . 32 7 4 7 5 1 70.9 5 1.315 3 7 1 71.7?

1.313 4 ,5 4 D 71 .8 1

1 . 795 7 8 2 2 73.0 3

1 . ?90 4 4 3 7 3.33

1.289 3 7 1 3 7 3.39

A

147
strontium Azide, Sr(N3)2 (orthorhombic) - continued

Calculated Pattern (Integrated)

d (A) / 2dC)

\ = 1.54056 A

1 . 278 5 5 5 3 74 .1 4

1 . 776 1 O 1 1 74 .2 a

i 7 3 74.89

1 "7 7 c g 2 1.240 2 Q I 7 C 7 7

1 . 228 2 7 3 3 77.6 6

1 . 22 3 2 4 4 4 78 .1 0 1.212 4 3 7 3 78.89

1 . ?0 3 1 1 1 5 79.6 3 1.18 9 3 ^ 9 1 30.74

1.173 4 2 4 81.6 9

1 . 166 4 2 6 4 82 .& 6 1.15 8 1 0 2 0 83.4 2 1.156 3 3 1 5 33.5 7 1.15 5 1 7 7 1 8 3.70

1.15 3 2 1 3 5 83.8 1

1 . 126 2 2 1 3 0 36.3 3 1.12 2 3

i; 7f 5 36.75

1.12 0 2 q c

J i ObQ C Q O . o 1.112 1 .3 D

Q 7 7 7

1. 103 2 5 9 1 38.5 7 1.102 1 10 Q 2 38.7 3

1 P Q 7 9

1

i. 7 u^ Q7 .

11 QT

1 . OS 1 oc o C

£3 Q \ O 3 . c i 1.083 3 b

Do

-> C 90.56

1.077 2 5 1

c, 91.37

1 . 07H 1 1 9 3 91 .6 1 1.073 2 0 1 0 2 91.74

1 . 05 9 1 8 0 4 93.23

1 . 059 2 9 3 93.3 3

1.054 2 1 1 1 1 93.95

1 . 04 3 3 0 6 4 95 .2 1 1.041 2 3 9 3 95.51

1 . 04 1 1 5 3 5 95 .5 1 1.13 7 3 3 5 5 96 .0 0

1 . 029 1 e 8 0 96 .9 4 1.028 2 10 4 2 97 .0 1

1 . 024 2 1 1 1 1 97.59

1.020 1

1

3 1 98.11

1 . 01 3 3 o 6 4 98,2 9

1.011 2 9 7 1 99.3 3 1.009 2 4 1 0 2 99 .5 7 1.005 1 1 0 6 0 100.0 2 1.00 3 1 7 9 1 100.3

1

. 9933 1 2 0 6 100.9 3 .9979 3 0 2 6 101.05

. 9945 1 3 1 1 1 101 .5 3

. 99 36 4 8 4 4 101.63

. 99 12 2 6 1 0 0 101.99

. 98 15 2

c 3 3 103 .4 1

Calculated Pattern (Integrated)

o a (A) r1 zec)

A = 1.54056 A

2

c; 5 5 103 .9 1

. 973? 1 1 7 5 104.65

• 9£j 0 S 1 1 1 5 1 1 06 .58

Q c: C p I 0 1 2 0 i W f . J >

-> 7 cJ 1 n 7 ix ^

. 94 78 1 3 7 5 1 08 .7 ?

. 9461 1 1 1 1 3 1 09.0 1

1 4 2 6 1 U 3 • 1 ^: . 7H _>

-)c 2 4 6

Q /I 7 C . 74 ^rb 1 5 J 1 1

.9316 1 12 4 0 111.56

. 9248 2 12 2 2 1 12.8 0 .9214 1 11 3 3 113.44

.9210 2 10 2 4 113.62

. 904o 7 2 1 U 4 1 16.72

. 9044 1 9 9 1 116.7 9

. 30 26 2 3 1 1 3 117.18

. 9025 1 5 7 5 117.18

. 9012 3

7

1 2 2 117.47

. 901

1

1 6 0 6 117.4 3

. 8965 2 1 3 1 1 118.4 6

. 8953 1 0 6 6 118.71

. 88 96 1 Q 1 5 119.97
Titanium Sulfide, TioS (orthorhombic)

Structure

Orthorhombic, Pnnm (58), Z=12 [ Owens et

al., 1967]

Lattice parameters

a=11.35, b=14.06, c=3.32A [ibid.]

Density

(calculated) 4.809 g/cm^

Thermal parameters

Isotropic [ibid.]

Scattering factors

S° , Ti° [Hanson et al., 1964]

Scale factor

(integrated intensities) 5.806 x 10*

Reference

Hanson, H.P., F. Herman, J.D. Lea, and S. Skillman (1964) . HFS atomic scattering

factors. Acta Cryst. 17, 1040-1044.

Owens, J. P., B.R. Conard, and H.F. Franzen

(1967). The crystal structure of TigS,

Acta Cryst. 23, 77-82.

Calculated Pattern (Peak heights)

d (A) / hkl 2d(°)

o A = 1.54056 A

5 .97 3 1 7 0 1 "4 . 62

U .H 1 3

7 7 0 20.10

"? .fiBi* 2 3 1 0 24 . 34

3 .331 1 3 2 0 2R.744

3 .73? 2 n 1 1 77. S8

3 .1 Oft 8 1 1 1 78.70

2.838 9

14 0 0 31 .SO

? .73n 1 1 S 0 37.78

2 .709 7 n 3 1 33. nu

? .fiSU 1 7 2 7 1 33. 7U

2 .f;3? 3

14 2 0 + 314 . 014 2 .S7i» 1 3 n 34.8?

2 .5?0 3

7 S n 3S .f^O 2 .£» 9S 3 0 1 3S . 96

2 .US7 7 7 3 1 1 36, SU

2 .'473 1 1 U 3 n 37.00

2.36] sn 1 14 1 38.08

2 .3SU 3 7 3 7 1 38. 70

2 .3«»3 7 0 n f; 0 38.38

7 .2B6 39 3 0 39.9?

2 .2m 79 s 1 0 UO. ?0

? .771 ion ? <4 1 140.58

2 .203 9S 3 3 1 I40.9<4

2 .1 f,6 9 2 0 4 1.66

2 .1 60 7 3 ? 0 4 1.78

Calculated Pattern (Peak heights)

d (A) I hkl 2 6(1

2,146 46 0 5 1 42.08

2.132 1 5 4 1 1 42, 36 2.108 5 1 5 1 47.86

2 .062 7 3 4 2 1 43.86

2 .04 3 7 5 3 0 44,30

2 . n 3 s

6 3 4 1 4 4,48

7 n n 7 3 2 1 4 5.14

1 d Q 7 8 4 5 0 4 5.33

1 .992 1 D 3 6 0 4 5.50

1 .978 1 6 1 7 0 45 , 84

1.907 1 4 5 4 0 4 7,66

1.897 1 6 0 0 4 8 0 6

1 Q 7 Q 3 1 0 4 8.57

1 .8 57 1 9 1 1 49,00

1.877 1 2 0 4 9.88

1 ,774 1 > 1 f I 51,46

1 .754 2 6 3 0 57,10

1 .737 1 1 1 8 0 57,66

1.719 1 I 1

11 5 3, 76 1.711 ] 1i 5 3,50

1 .708 3 i 53.60

1 .679 1 ? 8 0 54,67

1 .660 4 0 n n 7 55,30

1.655 7 3

c; J 5"^ ,46

1 .6 40 il 7 n 5 6,04

1.631 1 5 6 0 5P. . 38 1.6 11 7 7 1 0 5 7,14

1 .600 4 6 7 1 57,54

1.587 3 4 6 1 58,08

1.551 3 6 3 1 59,56

1 .548 3 1 9 n 59, 70

1 .506 9 2 9 0 6 1.5?

1 .504 8 5 7 0 61.60

1 ,47? 1 n 6 6 0 63,1?

1,463 1 5 6 1 63,5?

1,4 57 1 7 0 1 6 3,84

1.4 49 1 7 1 ] 64,7?

1.433 ? 4 0 7 6 5,04

1.427 8 7 7 1 65,36

1.419 4 F, 5 1 6 5 , 7c;

1 .4 1 2 2 8 1 n 66,14

1 .406 2 n 10 0 66.44

1 .403 7 1 9 1 + 66,67

1.391 1 6 7 3 1 + 6 7.74

1.387 9 2

c 2 67.46

1 . 3 70 1 0 5 7 1 + 68,47

1.36? 3 4 8 1 68.86

1 .354 6 n 6 2 69.37

1 .346 7 6 6 1 69.84

1.337 1 4 3 S 7 70, 34

A

149
Titanium Sulfide, TioS (orthorhombic) - continued

Calculated Pattern (Peak heights)

d (A) I nUl ' o A = 1.54056 A

1 1 6 5 1 7 70.64

1 .3?7 a 4 4 ? 7 0.98

1 . 3 Pi* 1 1

1 7 1 1 li

' 1 • 1 *

1 . 3 1 F, 8 /

] .?99 3

8 1 1

1 7 7 7 3.44

1 .?ft6 4 1 n 1 + 73.56

1 .? a? 6

c o \

J

1 . ? 77 4 U

c ? 7 a OO

1 75 4 ^ 6 ?

1 .?7? 8 1 7 7 74.56

1 .765 ? q 1 75.00

] .76? 3 c 1 0 1

1 .759 7 4 1 0 0

7 C 11 O

1 .756 3 9 1 Q 7 ^ • f> 4

1 .75? 7 5 4 7 7S.9a

1 .?'*7 7 ? 1

1

0 7F. . 30

1 .7U7 7 6 1 7 7 F> • FvO

1 . 7 ?a 1 6 7 7

7 7 C C

1 .775 6 3 1 n 1 7 7 • S ?

1.7 14 1 8 6 0 7 R . a 0 1.717 1 3 7 7 78 . 97 1.711 1

1 1 n 7 Q n ^

1 .7 06 1 7 9 • 4 ?

1 .7 nn 8 1 8 7 + y q

1.19? 1 7 a 0 80.54

1.186 1 1 1

1

1 8 0.98

1 .180 1 7 7 1.178 7 4 1 0 1 1.175 7 9 1 1 8 1 • 9U

1 .1 77 1 n 17 0

1 .1 65 ? 4 1 1 0 + 87.74

1 .16? ? 7 1 a o Q 0 1.159 4 7 0 " -. J • > 1.156 3 7 1 7

1 .1 u 7 6 q 3 1 «4 • 7? 1.138 3 3 1 1 1 AS , ?u 1.13? ? 1 9 8 S • 7 ^ 1.175 4 5 1 0 1 o ri • H P»

1 .1 7? 3 7 S 1 8 • 7^1-

1.171 7 1 0 ? 0 86.84

1 .1 18 7 9 4 1 8 7. 1.7 1.115 8 7 9 7 + 87.36

1.110 3 9 O 0 8 7. 84 1.103 7 1 0 3 0 88. 5S

1.101 a 6 6 7 8 8.76

1 .09U « ft 7 1 89.50

1.0 84 1 2 1 7 1 90.57

1 .0 8 3 7 u 1? 0 90.68

1.077 3 1 1 3 0 9 1.36

Calculated Pattern (Integrated)

d /A) / 2e(^)

A = 1.54056 A

5 .9 a ? 1 2 0 1 4. 81

4 .4 ? 7 7 7 0 7 n. 09

3 .6 53 1

X, 7 4 34

1 1 '7 n

1 X O 7 CO

3 .1 08 7 1 1 1 7 a. 70

? .8 38 9 4 0 0 3 1 . 50

? .7 79 1 1 5 0 3 7. 78

7 .7 09 6 0 3 1 3 3. 04

7 .6 54 1 7 7

1 2 1 3 3, 75

? .6 35 1 1 3 1 3 3. 99

2 .6 31 7 4 2 0 3 4. 04

O C 7C 1 3 Q 3 4.81

r>C / nU 3 5. 60

7

\ 1 7 C OC

7 .4 57 7 n 3 1 1 3 6. 54

2 .4 77 1 1 4 3 0 3 7. 00

7 7 CI 5 n 1 4 11 7 Q no

2 1 3 8. 24

O 7 II 7 n 6 n 3 a. 36

7 .7 57 3 9 3 5 0 3 9. 91

7 .? 4] 7 8 5 1 0 4 0, ?1 7.7 71 10 0 7 4 1 4 0. 58

7 . 7 08 9 4 4 0 4 0. 84 7.7 03 8 8 3 3 1 4 0. 94

? .1 66 7 7 . 0 4 1. 6f; 7 .1 60 1 8 5 7 0 4 1.78

7.146 0 5 I 4 7. 07

? .1 37 1 ? 4 1 1 4 ?. 36 7.108 1 5 1 4 7.86

7 .0 62 7 4 4 7 1 4 3. 87

7 .0 43 7 c 3 0 4 4. 30

7 .0 35 3 4 1 4 4.49

7 .0 07 3 ? 5 1 4 5.14

1 .9 97 8 4 5 0 4 5. 37

1 .9 97 6 3 6 0 4 5,49

1 .9 78 1 7 1 7 0 4 5. 64

1 .9 07 1 6 5 4 0 4 7. 65

1 .8 9? 1 6 p 0 4 8. 06

1 .8 75 3 6 1 0 4 8.=.?

1 .8 57 7 1 5 1 1 4 9. 00

1 .8 77 1 6 7 0 4 9. 88

1 .7 74 1 3 7 0 5 1.47

1 .7 54 7 6 3 0 5 7. 09

1 .7 37 1 ? 1 a 0 5 7. 66

1.7 19 1 0 7 1 5 3. 76 1.7 11 1 4 5 1 5 3. =;o

1 .7 08 3 3 6 1 5 3. 6]

1 .679 1 7 8 0 5 4. f 7

1 .6 60 4 7 0 0 7 5 5. 79
Titanium Sulfide, Ti2S (orthorliombic) - continued

Calculated Pattern (Integrated)

d (A) / hkl 26(1

A = 1.54056 A

1 .fi 5u 1 u 1 S S. S3

1 .ft J'i 1 7 n S K. OS

1 .fi 30 1 s n F.. 39

1 .K n 2 7 1 n S 7. 1 U

1 .p. on r, 2 1 => 7. SK

1 87 ^ U o 1 S 8. 07

1 51 a f, 3 1 S 9. SR

1 .S Uft 1 1 9 n S 9. 70

1 n 2 q d R 1 . S 2 1.5 n** 7

c, 7 0 K 1 . f>0

1

.i* 72 1 3 f. n R 3. 1

1

1 /i 7n 1(4 7 p n

i. o^^ 1 1 o > . ^

1 il CLT 1 7 D 6 3.83

I 1 n u . / /

1 .t* -^s 3 U 0 2 6 s. na

1 »*t / / i ' 7 1 w c; 7c

^ • ^ i

ij t; s 1 o S« 7S

1 12 R 1 0 f> P.* 1 U

1 .4 OB 7 0 in 0

1 .<+ nu 1 u 2 2 & F..

1

.t* (T^ 7 1 9 1

1 91 1 7 7 1 (=i 7. ?U 1.3 91 F, R 2 0 f> 7. 27

1 . Sfi 2 s 7 ?• SI

1 .7 7? S 2 9 1 8. ^"^

11 • 7' 7nr U

t4 C ft II 1

c, 7 i

1 7 CQ 11 9 Q

1 • ^ B? (J f> ft, AS

1 .1 SS 7 n & 2 9. 31

i • ) Ho g J

1 7 77 1 7 1 »

1 7 7a J 7 r,/4

1 • ^ ?7 4 14 7 0. 98

1 74 1 3

7 9 1 7 1. ]U

1 . 3 1

H

2 2 7 1 . S S

1 #3 16 s 2 2 7 1.61*

1 7 It; 1 l^ Q

(J 1i

1i 7 2.73

1 .2 88 3 s 3 2 7 3. Ui*

1 .? 87 1 9 0 7 3. •^3

1 .2 85 3 1 10 1 7 3. S7

1 .2 82 7 8 1 7 3. 87

1 .7 77 K < 5 2 7 a. 27

1 .2 7S 3 f, 2 7 I*. 31

1 .2 72 9 1 7 2 7 1*. S7

1 .2 &5 2 u 9 1 7 5- 01

1 .2f>2 3 2 10 1 7 5. 21

1 .2 60 1

14 in 0 7 S. ^8

Calculated Pattern (Integrated)

d (A) /

X = 1.54056 A

I .2 S6 9 1 0 7 5. 65

1 .2 S2 <3 4 7 7 5.93

7 ,7 147 7 2 1

1

0 7 6, 3r; 1.243 7 1 2 7 6. 60

1 .? 29 ] 6 2 2 7 7.66

1 .? 7S R 3 10 1 7 7. 93

1 .2 14 1

P. fi n 7 8. 79 1.212 1 7 7 ? 7 8. 91 1.211 1 7 1

1

7 9. 00

1 .7 06 I F, 7 7 9,4]

1 .2 00 8 1 a 7 7 9. fcF

1 .2 00 q 1 7 9. 87 1.192 2 7 8 0 8 0. S'^

1 . 1 86 1 1 ] ] 8 0. 98

1 . 1 80 J 2 f^ 7 8 1 . U 7

1 .1 78 2 4 10 1 8 1.68

1 .1 7S 7 q ] ] 8 1

.

1 .1 72 1 n 1 7 0 8 2. 21

1 . 1 56 1 4 7 8 2. 66

1 .1 6S 7 4 1

1

n 8 2. 75

1 .1 63 1 q 7 1 8 7. 98

1 .] 59 F, fi 7 a 3. 32

1 .1 56 2 7 ] 2 8 3.57

1 .1 '»3 9 9 3 1 8 i». 71

1 ,1 38 5 3 1

1

1 8 5. 23

1 .1 32 1 6 q 1 a 5. 73

1 .1 32 2 1 9 2 8 5. 76

1 .1 31 1 1 0 1 n 8 5. 8 7

1 .1 26 1 7 7 2 8 6.33

1 .1 25 c 5 10 1 8 F . 4 6

1 .1 22 2 7 8 1 a 6. 74 1.1 20 7 1 0 7 PI 8 6. 86

1 q 4 1

i Q 7 17 1.115 Q QT / 8 7.75

1.115 7 c -JI 7 a 7 . 14 2

1 .1 11 14 q 6 0 a 7. 84

1 .1 03 1 0 0 8 8.58

1.101 1 2 6 2 8 8, 7F

1 .1 00 1 1 1 7 1 8 8.93

1.1 00 I ^ .1 ( i 88.93

1 .n94 1 3 8 7 1 8 9. 50

1 .0 85 2 2 12 1 9 0. 51

1 .0 83 7 £4 12 0 9 0. 68

1 .0 77 M 1 13 0 9 1. 36

1 .0 75 2 fl 1 2 9 1. 5n

1 .0 7 3 7 2 7 3 S 1. 71

1 .0 73 7 0 10 2 9 1.77

1 ."66 F, p 7 7 9 2. 3

1 .0 65 1 7 9 1 9 2. "^9

1 .0 62 3 2 1 3 0 9 2. 914
2,4,6-Trinitrophenetole, C2H

Structure

Orthorhombic, Pca2i (29), Z=4 [Gramaccioli et al. 1968]

Lattice parameters

a = 23.7858 ±.0008A, b = 7.3580 ±.0007A,

c=6.2645 ±.0004A (published as a=23.7848±

. 0008, b=7. 3577 ± . 0007 , c=6 . 2642 +.0004A,)

[ ibid .

]

Thermal parameters

Anisotropic [ibid.]

Density

(calculated) 1.55 7 g/cm= [ibid.]

Scattering factors

H° [McWeeny, 1951]

C° , N° , 0° , [Cromer and Waber, 1965]

Scale factor

(integrated intensities) 6.288 x 10*

Reference

Cromer, D.T. and J.T. Waber (1965). Scattering factors computed from relativistic Dirac-Slater wave functions. Acta

Cryst. 18, 104-109.

Gramaccioli, CM., R.Destro, and M. Simonetta (1968). The structure of 2,4,6-Trinitrophenetole, Acta Cryst. B24, 129-136.

McWeeny, R. (1951). X-ray scattering by aggregates of bonded atoms. I. Analytical

approximations in single-atom scattering

Acta Cryst 4, 513-519

Calculated Pattern (Peak heights)

d (A) / hkl 29(1 „ A = 1.54056 A

11.87 29 2 0 0 7 7.357 39 0 1 0 12.02

7 .031 37 1 1 0 12.58

6.258 16 2 1 a lU . 1<» 5.9m 5 0 0 la ,90

5.5«*2 20 2 0 1 15.98

5.39'« 22 3 1 0 16. U2

<4 .677 25 1 1 1 18.9b

n .624 c n 1 0 19,18

.'27 9 2 1 1 20. Oa

OCrH2(N02)3 (orthorhombic)

Calculated Pattern (Peak heights)

d (A) / hkl

X = 1.54056 A U.312 10 4 0 1 20.58

< .088 3 3 1 1 21.72

3.720 100 (« 1 1 23.90

3.678 1 3 Q 2 0 24.18

I. USD 1 3 1 0 25.50

3.368 5 5 1 1 26 .44

3.351 5 6 1 26.58

3 .l**** & ] 2 1 28.36

3 . 1 34 c, Q Q 2 28.46

3 .OSi* c c.9 1 £. J • L ^

3. 050 6 6 1 1 3.029 4 2 0 2 29 .46

2.9U5 7 -5 J i 2.910 7 cb Q

7 n 7 n 2.882 2 0 1 2

7 t n n 3 1 . U U 2.861 3 1 1 2 31.24

2.801 1 7 2 1 2 + 31.92

2 .768 q 7 1i J ^ . -J ^ 2.696 I 2 Q 33.20

2.639 g 5 2

11 3 3.94

2.593 1 4 1 2 34 .56

2.523 2 8 1 1 35.56

2.487 2 9 1 0 36 .08

2.477 1 0 & 2 1 36.24

2 .403 2 3 Q 37.4 0 2.385 1 0 2 2 37.68

2.373 1 1 2 2 37.88

2.343 7c. 7 nu 38.38

2.338 £. o

c. c

Xfi li ft 2.319 1 7 2

11ft n 2.312 3 8 2 0 + 38.92

2.284 1 3 2 2 39.42

2.223 2 1 0 Q 40.54

2.197 2 7 \ 2 + 41.04

2.156 \ g 0 2 4 1.86

2.132 4 5 2 2 42,36

2.128 3 10 1 1 42.44

2.059 3 5 3 1 43.94

1.9812 3 2 1 3 45.76

1 .9698 1 4 0 3 46 .04

1 .9521 1 7 2 2 46 .48

1.94 74 2 3 I 3 46.60

1 .9028 1 10 2 1 47.76

1 .8953 2 7 3 1 47.96

1 .8901 2 12 0 1 48,10

1 .8603 1 8 2 2 48 .92

1 .8343 1 10 1 2 49.66
2,4,6-Trinitrophenetole, C2H5OC6H

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

11.89 23 2 0 0 7 .4 3 7.358 3 2 0 1 0 12 .02

7.029 3 1 1 1 0 12 .5 8 6.257 1 5 2 1 0 5.946 5 4 0 14 .89

5.543 1 7 2 0 1 15 .98

5.393 20 3 1 0 16 .42

4.677 2 3 1 1 1 18 .96

4 .625 4 4 1 0

1 7 4.427 9 2 1 1 20 .04

4.313 9 4 0 1 20 .58

4 . C87 3 3 1 1 21 .75

3.721 ICO 4 1 1 23 .90

3.679 1 1 0 2 c

"J ll

c. 4 1 7 3.490 1 3 6 1 0 25 .50

3.368 5 5 1 1 26 .44

3.250 5 6 0 1 26 .5 9 3.145 6 1 2 1 28 .36

3.132 3 0 0 2 <c 0 .47

3 .065 5 2 2 1 29 . 1 1

3.049 6 6 1 1 29 .27

3 . 02 9 4 2 Q 2 29 .46

2.945 8 3 2 1 30 .32

2.910 3 5 2 0

7 n . f U 2.882 2 0 1 2 31 .00

2.861 3 1 1 2 31 .24

2.801 1 7 C 1 2 31 .93

2.799 3 4 2 1 31 .95

2.771 5 4 0 2 3 2 .28

2. 768 7 7 1 1 32 . 32

2 .697 1 6 2 0 33 .19

2.639 7 5 2 1 33 .94

2.593 2 4 1 2 34 .56

2.523 3 8 1 1 2.487 1 9 1 0 36 .08

2.477 1 2 6 2 1 36 2.465 1 5 1 2 36

2 . 402 2 2 3 0 37 .4 1 2.385 1 0 2 2

7 7 . c 3} 2.373 1 1 2 2 37 .88

2.345 2 3 3 0 38 .33

2. 333 1 2 2 2 38 .47

2.319 1 7 2 1 38 • SO

2.312 2 8 2 0 38 .9 1 2.312 1 g 1 1 38 .93

2.284 1 3 2 2 39 .42

2 .224 2 10 3 1 40 .5 3 2. 198 2 7 1 2 4 1 .03

2.195 1 3 3 1 41 .10

2 . 1 56 1 8 Q 2 4 1 .6b

2(N02)3 (orthorliombic) - continued

Calculated Pattern (Integrated)

d (A) / hkl

29('')

A = 1.54056 A

2.132 2 5 2 2 42.36

2.132 2 4 3 1 4 <i , J b 2.129 1 1 0 1 1 4 2.43

2.059 3 5 3 1 4 3.94

2.0567 1 2 0 3 43.99

1 . 9808 3 2 1 3 45.77

1 .9702 1 4 0 3 46.03

1.9521 2 7 2 2 46.48

1 .9473 2 3 1 3 46.60

1 .9031 1 10 2 1 47.75

1 .8955 1 7 3 1 47.95

1 .8898 2 12 0 1 48.11

1 .8604 1 8 2 2 48.92

1 .8345 1 10 1 2 49.66
Uric Acid, C5H4N4O3 (monoclinic)

Structure

Monoclinic, P2i /a (14) ,Z=4[Ringertz, 1966]

Lattice parameters

a=14.465±.003,b=7.403±,002,c=6.208±.00lA

3 =65 . 10 °± . 05 ° (published value :a=14 . 464A

)

[ibid.]

Density

(calculated) 1.851 g/cm°

Thermal parameters

Isotropic

C

(1)

(2)

(3)

(4)

(5)

H

,18 (1)

,83 (2)

,02 (3)

.98 (4)

,78

N

,28 (1)

.06 (2)

,92 (3)

.86 (4)

[ibid.]

O

,28 (1)

.06 (2)

.92 (3)

.86

.10

.46

.42

Scattering factors

C°, if , 0° , [3.3.1A]

Scale factor

(integrated intensities) 1.914 x 10*

Additional patterns

1. PDF card 19-1995 [Shirley, 1966].

Reference

Ringertz,H. (1966) . The molecular and crystal structure of uric acid. Acta Cryst,

20, 397-403.

Shirley, R. (1966). Uric acid dihydrate:

crystallography and identification. Sci- ence 152, 1512-1513.

Calculated Pattern (Peak heights)

d (A) / hkl 0 A = 1.54056 A

6.55 4 3 2 0 0 1 3 . S 0 &.4£ ? 1 1 n 13.72

f) . b 3 p 0 0 0 1 15.7?

4.91 SI 2 1 n 1 c . 0 n

4 . 76 7 1 1 1 18.64

4.48 1 1 1 1 S . 6 0

3 . fi64 4 ? 1 1 -1 ? 3 , 3 n 3.837 ?Q 3 1 1 23.1b

3. 70? (S n 2 0 24 .02

3. 5^90 3 2 a -1 24 .73

Calculated Pattern (Peak heights)

d (A) / hkl

9 19/°)

A = 1.54056 A

3.261 1 4 4 0 27.16

3.?2? 3 2 2 0 27.6 6

3 . 203 5 U 1 1 27 .78

3.180 55 1 2 1 2 8.04

3.093 100 Q ? 1 28.84

3.087 o 5 2 2 1 28 .9 0 3. 000 3 4 1 0 29.76

2. 860 25 11 2 1 31.18

2. 82b 1 3 2 0 31.6 4 2.315 2 0 2 31.75

2 . 7 9 & 9 0 2 31.98

2 . S3 2 2 1 2 34 .04

2.615 1 1 2 34 .26

2.56& 1 5 2 1 34 .94

2.454 3 h 2 0 36 .53

2.425 3 0

- 1 37.0 4 2.404 1 1 2 37 . 3 S 2.310 4 3 0 3 S . 9 6 2.277 3 X 2 1 3 9.54

2 . ?6S 2 0

- 2 33.7 6

2.24b 7 0 U / 4 0.14

2 . '4 0 2 7 40.22

2.186 5 6 0 41.2 6 2.166 2 1 Z - 1 + 4 1.66

2.148 1 1 2 4 2.02

2 . D 9 6 1 2 — 2 4 3.1?

2.028 ? 4 2 - 1 44 .64

1.910 1 3 2 47.5 8 1.877 2 Q 3 4 6.46

1.807 1 ? 1 3 + 5 0.46

1 . 797i3 3 7 2 1 50.7 4

1 . 7912 2 C 2 3 + 50 .9 4 1.76 35 1 3 2 - 2 51 .64

1 , 75 34 1 0 4 1 51.96

1 . 74 7S 1 \ - 1 52 .30

1.7447 1 i 2 3 5 2.40

1 . 66 4 6 2 c; 7 3 55.1?

1 .6402 1 5o ,0 2 1.6180 2 2 - 1 5 5.86

1.6117 2 4 4 + 5 7.10

1 . 604 5 1 8 2 2 SI . i^ 1.5698 3 4 2 5 7.96

1.5783 1 1 4 2 5 8.40

1 . 5 7 4 f

.

1 c

1 - 2 58 .5 3

1 . S 4 6 6 4 4 2 59.74

1.5132 1 0 4 + 61 .•'0

154
Uric Acid, C5H4N4O3 (monoclinic) - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056

6.56 37 2 0 0 6.45 1 1 1 0 13.7?

5.63 1 B n 0 1 15.7?

it , <5

1

46 Q 18.05

4.76 c; 1 1 1 1 c . f, 4

1 p 1 1 19.79

7 Q t. ti J • 5 b 't .J !3 1 1 - 1 2 3.03

3 • 3 8 1 6 3 1 1 23.15

^ 7 n 1 g n 2 Q ?4 .32

J • O J w 2> 2 - 1 ?4 . 7 0

3.280 1 4 4 C ?7 . 1 D

3 . 224 2 2 2 27 .s 5 3.209 14 4 1 1 ? 7 . 7 ' 3.179 5 5 ] 78.04

3 . n 9 3 100 n 2 1 7 f; . b 4

3. Ofa7 7 .7 2 1 ?fc . 9 0 2.999 7 4 1 n 7 9.77

2 . ft 6 5

-> 4 1 2 -

1

31 . 1 0 2.862 5 2 2 31.2?

2.825 2 3 2 21 . f 4

2.315 1 0 0 2 31.7b

? 7 Q t; 1 0 0 ? 31.9c- 2.632 3 1 2 34.04

4 1 2 34.25

C m Z> 1 1 1 2 ^ - 1 34.75

2. 566 1 6 4 2 1 34 .^3 4 2.455 3 4 a 36.' 7 2.425 4 a -

1

37.04

2.404 ? 1 1 -2 37.27

2. 31G 5 7 3 0 3 8.96

2. 27S 7 2 1 39 .'^ 3 2.265 2 2 n -2 39.7 7 7 2 4 0.14

2. 24 1 4 2 2 4 0.21

2.187 b n

n 4 1.25

A

Calculated Pattern (Integrated)

rl /A \ T1 UK I A = 1.54056 A

2.167 2 1 3 - 1 4 1 . f 4

c . 1 b 0 1 2 i _ ^ 4 1 • F 7

^1 . i 4 c

1L C11 4 2. C ^ 2.095 1

11

-)

"> n 0 Q

c: . U ^ 0 C i 1.903 1 3 3 2 4 7.55

1 . ?77 2 a 3 4 6.46

1.8076 2 f, 1 3 5 0.4 5

1 . P 0 6 2 1 7 ?

7 5 0.49

1.797c 7 7 z 1 50.7 4

1.791/ 2 2 1.7839 1 1 50.96

1.7633 1 7 2 ~ 7 51.65

1 . 7SS2 1 n 4 1 51.97

1 . 74 3 3 1 b 1 -

1

5 2.29

1.744 9 1 1 3 57.39

1 . % 7 4 1 1 ,3 2 3 o 4 . 7 9 1.664? 2 2

7

:j . . . i /

1 . 64 G 1 1 g Q 5 6.03

1.6179 2 b -1 5 6 . c b 1.6113 1 4 4 3 5 7.09

1 . 6 1 1 u 1 ft 2 1 57.11

1 .634 3 1 P 2 ? 5 7.39

1.569b 3 ? 4 7 37.9 7 1.5739 1 1 2 5 i< . 1 n 1.574 1 1 5 1 -2 5 ?. . 6 3 1.5455 6 ii 2 59.74

1.51 33 1 0 4 b 1 . 2 3 1.5124 1 4 n 61.73

155

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, 7, and 8^

Vol. or sec. Page

4-Acetyl-2 '-fluorobiphenyl, C.^HuOP 8m 91 'f-Alanine, C3H7O2N 8m 93 Aluminum, Al 1 11 Aluminum antimony, AlSb 4 72 Aluminum calcium sulfate hydrate (ettringite), Al20,-6CaO-3S03-31H20 8 3 Aluminum chloride hexahydrate (chlor- aluminite), AlClj-GHjO 7 3 Aluminum fluosilicate, topaz, AljSiO^CF.OH)^ Im 4 Aluminum metaphosphate, A^PO,), 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 Al.O^-H^O 3 38 Aluminum oxide monohydrate, diaspore, beta A1,0,-H,0 3 41 Aluminum silicate (mullite) 3Al203-2Si02 . . . . 3m 3 Ammonium acetate, NH4-CH3C02 8m 95 Ammonium aluminum sulfate dodecahydrate

(teschermigite), NH.Al(SOJ,- 12H,0 6 3 Ammonium azide, NH^N, 9 4 Ammonium bicarbonate (teschemacherite).

(NH,)HCOj 9 5 Ammonium bromide, NH^Br 2 49 Ammonium bromoosmate, (NH,)20sBr5 3 71 Ammonium bromoplatinate, (NHJ^PtBr^ 9 6 Ammonium bromoselenate, (NH,)2SeBrj 8 4 Ammonium bromotellurate, (NH,)2TeBrj 8 5 Ammonium cadmium sulfate, (NH„),Cd,(SO^), 7m 5 Ammonium cadmium sulfate hydrate,

(NH4)2Cd(SOJ .•6H20 8m 5 Ammonium cadmium trichloride, NH^CdCl, . . . 5m 6 Ammonium calcium sulfate, (NH4)2 032(864)3 8m 7 Ammonium chloride (sal-ammoniac), NH^Cl . . . 1 59

8 6 Ammonium chloroosmate, (NH,)20sCl^ Im 6 Ammonium chloropalladate, (NH4)2PdClj 8 7 Ammonium chloropalladite, (NH4)2PdCl, 6 6 Ammonium chloroplatinate, (NH4)2PtCl^ 5 3 Ammonium chlorostannate (NH.)2SnCl^ 5 4 Ammonium chlorotellurate, (NH^)2TeCl^ 8 8 Ammonium chromium sulfate dodecahydrate.

NH„Cr(S04)2.12H20 6 7 Amnionium cobalt fluoride, NH4C0P3 8m 9 Ammonium cobalt (II) trichloride, NH4 C0CI3 6m 5 Ammonium copper chloride, NH^CuCl, 7m 7 Ammonium dihydrogen phosphate, NH4H2PO4 4 64 Ammonium fluoberyllate, (NH4)2BeF4 3m 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 fluoborate, NH4BF< 3m 6 Ammonium fluogermanate, (NH4)2GeF, 6 8 Ammonium fluosilicate (cryptohalite),

(NH,)2SiF. 5 5 Ammonium gallium sulfate dodecahydrate,

NH^Ga(S04),-12H20 6 9 Ammonium iodide, NH^I 4 56 Ammonium iron sulfate dodecahydrate,

NH,Fe(SOJ2-12H20 6 10 Ammonium magnesium chromium oxide hydrate,

(NH4)2Mg(Cr04) 2-6H20 8m 10 Ammonium manganese sulfate, (NH4), Mn, (SO4), 7m 8 Ammonium manganese sulfate hydrate,

(NH4) 2Mn(S04) 2.6H2O 8m 12 Ammonium manganese(II) trifluoride, NH^MnF, 5m 8 Ammonium mercury chloride, NH4HgCl3

(revised) 8m 14 Ammonium metavanadate, NH,V03 8 9 Ammonium nicliel chromium oxide hydrate,

(NH4)2Ni(Cr04)2-6H20 8m 16 Ammonium nicl<el (II) trichloride, NH^NiClj . . 6m 6 Ammonium nitrate (ammonia-niter), NH,NO, . . 7 4 Ammonium oxalate monohydrate (oxammite)

,

(NH4)2C20^-H,0 7 5 Ammonium perchlorate, NH4CIO, (ortho- rhombic) 7 6 Ammonium perrhenate, NH^ReO^ 9 7 Ammonium phosphomolybdate tetrahydrate,

(NH,)3PO,(MoO, ),2-4H20 8 10 Ammonium sulfate (mascagnite), (NHJjSO^

(revised) 9 8 Ammonium yttrium oxalate hydrate, NH4Y(C204)

2-H20 8m 97 Ammonium zinc fluoride, NH4ZnF3 8m 18 Ammonium zirconium fluoride, (NH,),ZrF, .... 6 14 Antimony, Sb 3 14 Antimony(III) fluoride, SbF, 2m 4 Antimony(III) iodide, Sbl, 6 16 Antimony(III) oxide (senarmontite), Sb203

(cubic) 3 31 Antimony(III) oxide, valentinite, SbjO,

(orthorhombic) 10 6 Antimony(IV) oxide (cervantite), Sb^O^ 10 8 Antimony(V) oxide, Sb^O, 10 10 Antimony scandium, SbSc 4m 44 Antimony selenide, Sb^Se, 3m 7 Antimony (III) sulfide (stibnite), SbjS, 5 6 Antimony telluride, Sb^Te, 3m 8 Antimony terbium, SbTb 5m 61 Aniimony thorium, SbTh 4m 44 Antimony thulium, SbTm 4m 45 Antimony ytterbium, SbYb 4m 45 Antimony yttrium, SbY 4m 46 Arsenic acid, H5 AS30,o 7m 84

Arsenic, As 3 6 Arsenic(III) iodide, Asl, 6 17 Arsenic trioxide (arsenolite), ASjO, (cubic) . . 1 51 Arsenic trioxide, claudetite, ASjO, (monoclinic) 3m 9

157
CUMULATIVE INDEX—Continued

Vol. or sec. Page

^J-Ascorbic acid, C^HsOs 8m 99 Azobenzene, Cj^HioNa ''m 86 Barium aluminum oxide, BaAljO« 5m 11 Barium arsenate, Ba,(AsO,)j 2m 6 Barium, Ba 4 7 Barium borate, BaB.O, , 7m 10 Barium boron oxide, high form, BaB^O, 4m 4 Barium boron oxide, BaB,0, 4m 6 Barium brnmate hydrate, BaCBrOa) 2'H 2O 8m 19 Barium bromide monohydrate, BaBr^-HjO 3m 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 fluoride, BaF^ 1 70 Barium fluosilicate, BaSiF„ 4m 7 Barium molybdate, BaMoO, 7 7 Barium nitrate (nitrobarite), Ba(N03)2 1 81 Barium perchlorate trihydrate, Ba(C10<)j-3H,0 2m 7 Barium peroxide, BaO, 6 18 Barium selenide, BaSe 5m 61 Barium stannate, BaSnO, 3m 11 Barium sulfate (barite), BaSO, 3 65 Barium sulfide, BaS 7 8 Barium titanate, BaTiO, 3 45 Barium tungstate, BaWO, 7 9 Barium zirconate, BaZrO, 5 8 Beryllium aluminum oxide (chrysoberyl),

BeAl,0„ 9 10 Beryllium aluminum silicate, beryl, Be,Al,(SiO,). 9 13 Beryllium calcium oxide, Be,,Ca, ,0,, 7m 89 Beryllium chromium oxide, BeCrjO, 10 12 Beryllium cobalt, BeCo 5m 62

Beryllium germanate, Be,GeO, 10 13 Beryllium niobium, Be,Nb 7m 92

Beryllium orthosilicate, phenacite, BeSijO^ . . 8 11 Beryllium oxide (bromellite), BeO 1 36 Beryllium palladium, BePd 5m 62 Bis (o-dodecacarborane), CjBjqHjj 6m 7 Bismuth, Bi 3 20 Bismuth cerium, BiCe 4m 46 Bismuth dysprosium, BiDy 4m 47 Bismuth erbium, BiEr 4m 47 Bismuth fluoride, BiF, Im 7 Bismuth holmium, BiHo 4m 48

Bismuth(III) iodide, Bil, 6 20 Bismuth lanthanum, BiLa 4m 48 Bismuth neodymium, BiNd 4m 49 Bismuth orthophosphate, BiPO^ (monoclinic) 3m 11 Bismuth orthophosphate, BiPO,^ (trigonal). ... 3m 13 Bismuth orthovanadate, low form, BiVO^

(tetragonal) 3m 14 Bismuth orthovanadate, high form, BiVO,

(monoclinic) 3m 14 Bismuth oxybromide, BiOBr 8 14 Bismuth oxychloride (bismoclite), BiOCl .... 4 54 Bismuth oxyiodide, BiOI 9 16 Bismuth praseodymium, BiPr 4m 49 Bismuth sulfide (bismuthinite), BijS, (revised) 5m 13 Bismuth telluride, BiTe 4m 50 Bismuth telluride (tellurobismuthite), BijTe, 3m 16 Bismuth trioxide (bismite), alpha BijO, 3m 16

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Cadmium, Cd 3 10 Cadmium bromide, CdBr, 9 17 Cadmium carbonate (otavite), CdCO, 7 11 Cadmium cerium, CdCe 5m 63 Cadmium chloride, CdClj 9 18 Cadmium chromite, CdCr^O^ 5m 16 Cadmium cyanide, Cd(CN)2 2m 8 Cadmium imidazole nitrate, Cd(C3H4N2)6(N03)2 8m 23 Cadmium lanthanum, CdLa 5m 63 Cadmium molybdate, CdMoO< 6 21 Cadmium nitrate tetrahydrate,

Cd(N0,),-4H,0 7m 93 Cadmium oxide, CdO 2 27 Cadmium oxide, CdO (ref. standard) 8m 2 Cadmium perchlorate hexahydrate,

Cd(C10j3-6H20 3m 19 Cadmium praseodymium, CdPr 5m 64 Cadmium selenide, CdSe (hexagonal) 7 12 Cadmium sulfate, CdSO< 3m 20 Cadmium sulfate hydrate, SCdSO. .8H5O 6m 8 Cadmium sulfate monohydrate, CdSO^-H^O ... 6m 10 Cadmium sulfide (greenockite), CdS 4 15 Cadmium telluride, CdTe 3m 21 Cadmium tungstate, CdWO^ 2m 8 tri-CalciUm aluminate, 3CaO-Al203 5 10 Calcium aluminate, 12CaO-7,Al,0, 9 20 Calcium aluminum germanate, Ca3Al2(GeO,)j 10 15 Calcium bromide hexahydrate, CaBr2-6H20 ... 8 15 Calcium carbonate (aragonite), CaCO, (or- thorhombic) 3 53 Calcium carbonate (calcite) CaCO, (hexagonal) 2 51 Calcium chromate, CaCrO, 7 13 Calcium chromium germanate, Ca3Cr2(GeO,)3 10 16 Calcium chromium silicate (uvarovite),

Ca,Cr2(SiOJ, 10 17 Calcium fluoride (fluorite), CaFj 1 69 Calcium fluoride phosphate (fluorapatite),

Ca,F(P0„)3 3m 22 Calcium formate, Ca(HCOj)2 8 16 Calcium gallium germanate, Ca,Ga2(GeO.)3 . . . 10 18 Calcium hydroxide (portlandite). Ca(OH)2 .... 1 58 Calcium iron germanate, Ca,Pe2(GeO<), 10 19 Calcium iron silicate (andradite), CajFe^Si^q, 9 22 Calcium magnesium silicate (diopside),

CaMg(SiO,)2 5m 17 Calcium molybdate (powellite), CaMoO. 6 22 Calcium nitrate, Ca (NO,), 7 14 Calcium oxide, CaO 1 43 Calcium phosphate, beta-pyro-, Ca,P,0, 7m 95 Calcium selenide, CaSe 5m 64 Calcium sulfate (anhydrite), CaSO^ 4 65 Calcium sulfide (oldhamite), CaS 7 15 Calcium telluride, CaTe 4m 50 Calcium tungstate, scheelite, CaW04 6 23 Carbon, diamond, C 2 5 Cerium, antimony CeSb 4m 40 Cerium arsenate, CeAsO, 4m 8 Cerium arsenide, CeAs 4m 51

Cerium(III) 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,

Ce,Mg,(N03)„-24H20 10 20

158
CUMULATIVE INDEX—Continued

Vol. or

sec. Cerium niobium titanium oxide (eschynite),

CeNbTiO, 3m

Cerium nitride, CeN 4m

Cerium(IV) oxide (cerianite), CeO, 1 Cerium phosphide, CeP 4m

Cerium(III) vanadate, CeVO, Im Cerium zinc, CeZn 5m Cesium aluminum sulfate dodecahydrate,

Csy\l(SO,),-12HjO 6 Cesium bromate, CsBrO, 8 Cesium bromide, CsBr 3 Cesium bromoosmate(IV), CSjOsBr^ 2m Cesium bromoplatinate, Cs^PtBr^ 8 Cesium bromoselenate , Cs^SeBr^ 8 Cesium bromotellurate, CSjTeBr^ 9 Cesium cadmium trichloride, CsCdCl,

(hexagonal) 5m Cesium calcium fluoride, CsCaP, 8m

Cesium calcium sulfate, Cs,Ca,(SO^), 7m

Cesium calcium trichloride, CsCaCl, 5m

Cesium cerium chloride, Cs,CeCl„ 7m

Cesium chlorate, CsClO, 8 Cesium chloride, CsCl 2 Cesium chloroosmate(IV), CSjOsCl^ 2m

Cesium chloroplatinate, CSjPtCl^ 5 Cesium chlorostannate, Cs^SnCl^ 5 Cesium chromate, CSjCrO, 3m

Cesium chromium sulfate dodecahydrate,

CsCr(SOJ,-12HjO 8 Cesium cobalt (II) trichloride, CsCoClj 6m

Cesium copper sulfate hexahydrate,

Cs,Cu(S0j,-6H,0 7m

Cesium copper(II) trichloride, CsCuClj 5m

Cesium dichloroiodide, CsIClj 3 Cesium fluoantimonate, CsSbF„ 4m

Cesium fluoborate, CsBF, 8 Cesium fluogermanate, Cs^GeF^ 5 Cesium fluoplatinate, Cs^PtF^ 6 Cesium fluoride, CsF 3m

Cesium fluosilicate, Cs^SiF, 5 Cesium gallium sulfate dodecahydrate,

CsGa(SOJ,-12HjO 8 Cesium iodine bromide, CsI,Br 7m

Cesium iodide, Csl 4 Cesium iron sulfate dodecahydrate,

CsFe(SOJ,-12HjO 6 Cesium iron sulfate hexahydrate,

Cs,Fe(S0j,-6H,0 7m

Cesium lead fluoride, CspbFj 8m

Cesium lead(II) trichloride, CsPbCl,

(tetragonal) 5m

Cesium lithium fluoride, CsLiF, 7m

Cesium magnesium chromium oxide,

Cs2Mg2(CrO,)3 8m

Cesium magnesium chromium oxide hydrate,

CSjMg(Cr04)2-6H20 8m

Cesium magnesium sulfate hexahydrate,

Cs,Mg(S0..),-6H,0 7m

Cesium manganese sulfate hexahydrate,

Cs,Mn(S0J,-6H,0 7m

Cesium mercury chloride, CsHgCl, 7m

Cesium nickel sulfate hexahydrate,

Cs,Ni(SOJ,-6H,0 7m

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or Page sec. Page

Cesium nickel (II) trichloride, CsNiCl, 6m 12 24 Cesium nitrate, CsNO, 9 25

51 Cesium perchlorate, CsC10<, (orthorhombic) Im 10 56 Cesium strontium trichloride, CsSrCl, 6m 13 52 Cesium sulfate Cs,SO, 7 17

9 Cesium vanadium sulfate dodecahydrate,

65 CsV(SOJ,-12H,0

Cesium zinc sulfate hexahydrate. Im 11

25 7m 25

18 Chromium, Cr 5 20

49 7m 108

10 ChromiumdII) fluoride trihydrate, CrFj-SH^O 5m 25

19 6m 14 20 Chromium orthophosphate, alpha, CrPO. .... 2m 12 24 Chromium orthophosphate, beta, CrPO< 9 26 Chromium(III) oxide, Cr^O, 5 22

19 6m 15 25 Chromium silicide, CrjSi 6 29

12 Cobalt, Co (cubic) 4m 10 21 Cobalt aluminum oxide, CoAl,0^ 9 27

101 Cobalt antimony oxide, CoSbjO^ 5m 26

20 Cobalt arsenide (skutterudite), CoAs, 10 21 44 Cobalt(II) carbonate (spherocobaltite).

11 CoCO, 10 24

14 Cobalt diarsenide, CoASj (revised) 4m 10

16 Cobalt fluosilicate hexahydrate,

25 CoSiF.-6H,0 3m 27 Cobalt gallate, CoGa,0, 10 27

21 Cobalt germanate, Co^GeO, 10 27

11 Cobalt iodide, Colj 4m 52 Cobalt iron arsenide (safflorite), CoFeAs, .

.

10 28

14 Cobalt mercury thiocyanate, Co[Hg(CNS)J .

.

2m 13 22 Cobalt(II) oxide, CoO 9 28

50 Cobalt(II, III) oxide, Co,0„ 9 29

9 Cobalt perchlorate hexahydrate.

22 Co(C10Jj-6HjO 3m 28

17 Cobalt silicate, Co^SiO, (orthorhombic) 4m 11 27 Cobalt sulfate, beta, CoSO„ 2m 14 26 Cobalt titanate, CoTiO, 4m 13

19 Cobalt tungstate, CoWO^ 4m 13 Copper, Cu 1 15

23 5m 27

103 Copper(I) bromide, CuBr 4 36

47 Copper carbonate, basic, azurite. CU3(0H),(C0,), .: 10 30

28 Copper carbonate, basic, (malachite).

CUj(OH),CO, 10 31

16 4 35

26 Copper glutamate dihydrate,

CuC.H,N0.-2H,0 7m 110

24 Copper(I) iodide (marchite), Cul 4 38 105 Copper (I) oxide (cuprite), Cu^O 2 23

Copper(II) oxide (tenorite), CuO 1 49

27 Copper phosphate, alpha-pyro-, Cu,P,0, .... 7m 113 Copper pyrazole chloride, Cu(C3H<N2)4Cl2 . . 8m 31

29 3m 29 Copper(II) sulfide (covellite), CuS 4 13

18 Dibenzoylmethane, C,,H,,0, 7m 115 Dysprosium antimony, DySb 4m 41

20 Dysprosium arsenate. DyAsO. 3m 30

22 Dysprosium arsenide, DyAs 4m 53 Dysprosium gallium oxide, Dy,Ga,(GaOJ, . .

.

2m 15

23 Dysprosium nitride, DyN 4m 53 Dysprosium sesquioxide, Dy^Oj 9 30 Dysprosium telluride, DyTe 4m 54 Dysprosium vanadate, DyVO^ 4m 15

159
CUMULATIVE INDEX—Continued

Vol. or sec. Erbium antimony, ErSb 4m

Erbium arsenate, ErAsO< 3m

Erbium arsenide, ErAs 4m

Erbium gallium oxide, Er,Ga,(GaOJ, Im Erbium manganite, ErMnO, 2m

Erbium nitride, ErN 4m

Erbium phosphate, ErPO, 9 Erbium sesquioxide, Er^O, 8 Erbium telluride, ErTe 4m

Erbium vanadate, ErVO. 5m

Europium arsenate, EuAsO, 3m

Europium(III) chloride, EuCl, Im Europium gallium oxide, Eu,Ga,(GaO^), 2m

Europium nitride, EuN 4m

Europium oxide, EuO 4m

Europium oxychloride, EuOCl Im

Europium(III) vanadate, EuVO, 4m

Gadolinium antimony, GdSb 4m

Gadolinium arsenate, GdAsO^ 4m

Gadolinium arsenide, GdAs 4m

Gadolinium chloride hexahydrate,

GdCl,-6H,0 7m

Gadolinium fluoride, GdF, Im Gadolinium gallium oxide, Gd,Ga,(GaOj, .... 2m

Gadolinium indium, Gdin 5m

Gadolinium nitride, GdN 4m

Gadolinium oxide, GdjO, Im

Gadolinium oxychloride, GdOCl Im

Gadolinium titanium oxide, GdjTiOs 8m

Gadolinium vanadate, GdVO, 5m

Gallium, Ga 2 Gallium arsenide, GaAs 3m

Gallium antimonide, GaSb 6 Gallium oxide, alpha, Ga^O, 4 Gallium phosphate hydrate, GaP04-2H20 .... 8m

Gallium phosphate (a-quartz type), GaPO,. ... 8 Germanium, Ge . 1 Germanium dioxide, GeO^ (hexagonal)

(low form) 1 Germanium dioxide, GeO^ (tetragonal)

(high form) 8 Germanium iodide. Gel, 4m

GermaniumdV) iodide. Gel, 5 Glyoxime, H2Cj(NOH)2 8m

Gold, Au 1 Gold antimony 1:2 (aurostibite), AuSb, 7 Gold(I) cyanide, AuCN 10 Gold dysprosium, AuDy 5m

Gold holmium, AuHo 5m

Gold magnesium, AuMg 6m

Gold niobium 1:3, AuNb, 6m

Gold potassium cyanide, AuK(CN)j 8m

Gold tin, 1:1 AuSn 7 Gold titanium 1:3, AuTij 6m

Gold vanadium 1:3, AuV, 6m

Hafnium, Hf 3 Hexamethylenediammonium adipate,

C,,H„N,0, 7m

Holmium arsenate, HoAsO, 3m

Holmium ethylsulfate nonahydrate,

Ho[(C,H5)SOj,-9Hp Im Holmium nitride, HoN 4m Holmium selenide, HoSe 4m

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or Page sec. Page

41 Holmium sesquioxide, HO2O3 9 32

31 Holmium vanadate, HoVO, 4m 18 54 Hydrogen iodate, HljO, 8m 104

12 Hydroquinone, gamma, C^HeOj 8m 107

16 Imidazole nickel nitrate, (C,H,N,),Ni (NO,), .

.

7m 27 55 Imidazole zinc chloride, (C,H,N,), ZnCl, .... 7m 123

31 Indium, In 3 12 25 Indium antimony, InSb 4 73

55 Indium arsenide, InAs 3m 35

29 Indium oxide. In,©, 5 26 32 Indium phosphate, InPO, 8 29

13 Iodic acid, HIO, 5 28

17 Iodine, Ij 3 16 56 Iridium, Ir 4 9 56 Iridium dioxide, IrO^ 4m 19 13 6m 19 16 6m 20 42 6m 21

17 4 3 57 Iron arsenide, FeAs Im 19 Iron arsenide (loellingite), PeAs, 10 34

118 Iron bromide, FeBr, 4m 59

14 Iron iodide, Fel, 4m 60

18 Iron(II,III) oxide (magnetite), FejO, 5m 31

67 Iron sulfate hydrate (melanterite), FeS04-7H20 8m 38

57 Iron sulfide (pyrite), FeS, 5 29

16 bis-(N-lsopropyl-3-ethylsalicylaldiminato)

17 palladium, (C,,H,.NO),Pd. 7m 144

32 Lanthanum antimony, LaSb 4m 42

30 Lanthanum arsenate, LaAsO, 3m 36

9 Lanthanum arsenide, LaAs 4m 60 33 Lanthanum borate, LaBO, Im 20

30 Lanthanum chloride, LaCl, Im 20

25 Lanthanum fluoride, LaF3 7 21 34 Lanthanum magnesium, LaMg 5m 69

27 Lanthanum magnesium nitrate 24-hydrate,

18 La,Mg,(N03)„.24H,0 Im 22 Lanthanum niobium titanium oxide, LaNbTiQ, 3m 37

51 LanthanuiTi nitrate hydrate, La(N03)3'6H20 . . . 8m 40 Lanthanum nitride, LaN 4m 61

28 Lanthanum oxide, LajO, 3 33

58 Lanthanum oxychloride, LaOCl 7 22 25 Lanthanum phosphide, LaP 5m 69 102 Lanthanum selenide, LaSe 4m 61 33 Lanthanum zinc, LaZn 5m 70

18 Lead, Pb 1 34

33 Lead boron oxide, PbB^O, 4m 19 66 2 47

68 Lead carbonate (cerrussite), PbC03 2 53 83 Lead chloride (cotunnite), PbClj 2 45

16 Lead formate, Pb(HCO,), 8 30

36 Lead fluochloride (matlockite), PbFCl 1 76

19 Lead fluoride, alpha PbF, (orthorhombic) .... 5 31

17 Lead fluoride, beta PbF2 (cubic) 5 33

18 Lead(II) iodide, Pbl, 5 34

18 Lead molybdate (wulfenite), PbMoO,

Lead monoxide (litharge), PbO (red) tetrag7 23

121 2 30

34 Lead monoxide (massicot), PbO (yellow)

(orthorhombic) 2 32

18 Lead nitrate, Pb(NO,), 5 36

58 Lead(II, III) oxide (minium). Pb30. 8 32

59 Lead oxybromide, Pb302Brj

Lead phosphate hydrate, Pb5(P0j30H

5m

8

32

33 Lead selenide (clausthalite), PbSe 5 38 Lead sulfate (anglesite), PbSO, 3 67

160
CUMULATIVE INDEX—Continued

Vol. or sec. Lead sulfide (galena), PbS 2 Lead titanate, PbTiO, 5 Lead tungstate (stolzite), PbWO. (tetragonal)

(revised) 5m

Lead uranium oxide, PbjUOf, 8m

Lithium aluminum fluoride, alpha, LijAlFf, ... 8m

Lithium arsenate, LijAsO^ 2m

Lithium azide, LiNj 8m

Lithium barium trifluoride, LiBaP, 5m

Lithium beryllium fluoride, Li,BeP^ 7m

Lithium borate, LijB^O, 8m

Lithium bromide, LiBr 4 Lithium carbonate, Li2C03 8m

Lithium chloride, LiCl 1 Lithium fluoride, LiF 1 Lithium iodate, LilO, 7 Lithium molybdate, Li^MoO, (trigonal) Im

Lithium niobate, LiNbO, 6m

Lithium nitrate, LiNO, 7 Lithium oxide, Li^O Im

Lithium perchlorate trihydrate, LiC10^-3H,0 8 Lithium phosphate, low form (lithiophosphate), LijPO., (orthorhombic) revised 4m

Lithium phosphate, high form, LijPO., 3m

Lithium rubidium fluoride, LiRbP, 7m

Lithium sodium sulfate, LiNaSO^ 6m

Lithium sulfate, LijSO^ 6m

Lithium sulfate monohydrate, Li^SO^-HjO .... 4m

Lithium trimetaphosphate trihydrate,

LijP^Oj-SHjO 2m

Lithium tungstate, Li^WO, (trigonal) Im Lithium tungstate hemihydrate, Li,WO^-y2H,0 2m

Lithium uranium fluoride, LiUF, 7m

Lutetium arsenate, LuAsO, 5m

Lutetium gallium oxide, Lu3Ga,(GaOJ, 2m

Lutetium manganite, LuMnO, 2m

Lutetium nitride, LuN 4m

Lutetium oxide, LUjO, Im

Lutetium vanadate, LuVO< 5m

Magnesium, Mg 1 Magnesium aluminate (spinel), MgAl^O^ 2 Magnesium aluminum silicate (pyrope),

Mg3Al,(SiO,), 4m

Magnesium aluminum silicate (low cordierite), Mg^Al^Si, O.^ (orthorhombic) Im Magnesium aluminum silicate (high cordierite), MgjAl^SisO,^ (hexagonal) Im Magnesium ammonium phosphate hexahydrate (struvite), MgNH^P0^-6H,0 3m

Magnesium boron oxide, MgjB^O; (triclinic) . . 4m

Magnesium bromide, MgBr^ 4m

Magnesium carbonate (magnesite), MgCO, .... 7 Manganese chloride (scacchite), MnCl^ 8m

Magnesium chloride dodecahydrate,

MgCl,-12H,0 7m

Magnesium chromite (picrochromite),

MgCrjO„ 9 Magnesium fluoride (sellaite), MgPj 4 Magnesium gallate, MgGa^O, 10 Magnesium germanate, Mg^GeO, (cubic) 10 Magnesium germanate, MgjGeO, (ortho- rhombic) 10

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or Page sec

.

Page

18 Magnesium hydrogen phosphate trihydrate, 39 newberyite, MgHP0.>3H,0 7m 139

6 30

34 7m 28 109 Magnesium oxide (periclase), MgO 1 37

111 Magnesium perchlorate hexahydrate.

19 7m 30 113 5m 70

35 Magnesium selenite hydrate, MgSeOa'eHiQ . .

.

8m 116

126 Magnesium silicate, enstatite, MgSiOj 6 32 114 1 83

30 Magnesium silicate fluoride (norbergite), 42 MgjbiO,-MgFj 10 39 62 Magnesium silicate fluoride (humite). 61 SMg^SiO^-MgFj Im 30

26 Magnesium sulfate heptahydrate (epsomite), 23 MgS04-7HjO 7 30

7 31 27 Magnesium tin, MgjSn 5 41 25 5 43 34 Magnesium tungstate, MgWO, 1 84 7m 142

21 Manganese aluminate (galaxite), MnAl^O, .... 9 35

39 Manganese bromide, MnBr^ 4m 63

128 Manganese(II) carbonate (rhodochrosite).

7 32

26 Manganese ferrite (jacobsite), MnPejO, 9 36

22 4m 63

5 45

20 Manganese(HI) oxide (partridgeite), Mn203 . . . 9 37 25 Manganese selenide, MnSe 10 41

20 Manganese sulfide (alabandite), alpha MnS. . . 4 1

1

131 Manganese(II) tungstate (huebnerite), MnWO^ ^m 24

36 Mercury(I) bromide, Hg^Brj 7 33 22 Mercury(I) chloride (calomel), Hg^Cl^ 1 72

23 Mercury(II) chloride, HgClj 1 73

62 6 35

27 Mercury(II) fluoride, HgP^ 2m 25

37 4 49

10 Mercury iodide, Hgl2 (tetragonal) (revised) . .

.

7m 32

35 6Tn 84

Mercury(II) oxide (montroydite) HgO (revised) 9 39 24 Mercury(II) selenide (tiemannite), HgSe

Mercury(II) sulfide (.cinnabar), HgS (hex7 35

28 agonal)

Mercury(II) sulfide (metacinnabar), HgS

4 17

29 (cubic) 4 21 Mercury sulfide chloride, alpha, HgjSjCl, .... 8m 118

41 Metaboric acid, HBO^ (cubic) 4m 27

25 N-methylphenazinium tetracyanoquinodi- 62 methanide, C,,H,,N„ 7m 146

28 Molybdenum, Mo 1 20 43 Molybdenum disulfide (molybdenite), MoSj . .

.

5 47 6m 28

135 Molybdenum trioxide (molybdite), MoO, 3 30 2-Naphthylamine, n-phenyl-, C.^H.jN 6m 29

34 4m 43

33 Neodynium arsenate, NdAsO,, 4m 28

36 Neodymium arsenide, NdAs 4m 64

37 Neodymium borate, NdBO, Im 32 Neodymium chloride, NdCl, Im 33

38 Neodymium ethylsulfate nonahydrate,

NdUC.H^ )S0j,-9H,0 9 41

8 36 Neodymium gallium oxide, Nd3Gaj(GaO,)3 .... Im 34

,4 26

161
CUMULATIVE INDEX—Continued

Vol. or sec. Neoclymium oxychloride, NdOCl 8 Neodymium selenide, NdSe 5m

Neodymium vanadate, NdVO< 4m

Neptunium nitride, NpN 4m

Nickel, Ni 1 Nickel aluminate, NiAljO, 9 Nickel arsenic 1:2 (rammelsbergite), NiAs^. . . 10 Nickel arsenic sulfide (gersdorffite), NiAsS. . Im

Nickel(II) carbonate, NiCO, (trigonal) Im

Nickel ferrite (trevorite), NiFejO< 10 Nickel fluosilicate hexahydrate, NiSiF,-6HjO 8 Nickel gallate, NiGajO, 10 Nickel germanate, NijGeO^ 9 Nickel(II) oxide (bunsenite), NiO 1 Nickel pyrazole chloride, Ni(C3H4N2)4Cl2 8m

Nickel sulfate, NiSO, 2m

Nickel sulfate hexahydrate (retgersite),

NiSO^-GHjO 7 Nickel sulfide, millerite, NiS Im

Nickel tungstate, NiWO^ 2m

Niobium osmium 3:1, NbjOs 6m

Niobium oxychloride, NbOCl, 7m

Niobium platinum 3: 1, Nb^Pt 6m

Niobium silicide, NbSij 8 Osmium, Os 4 Osmium titanium, OsTi 6m

Palladium, Pd 1 Palladium hydride, PdHo.,o6 5m

Palladium oxide, PdO 4 Palladium vanadium 1:3, PdVj 6m

Phosphorus bromide, PBr, 7m

Pimelic acid, C,H,,04 7m

Platinum, Pt 1 Platinum titanium 1:3, PtTi, 6m

Platinum vanadium 1:3, PtV, 6m

Plutonium arsenide, PuAs 4m

Plutonium phosphide, PuP 4m

Plutonium telluride, PuTe 4m

Potassium acid phthalate,

C^H,(COOH)(COOK) 4m

Potassium aluminum sulfate dodecahydrate,

(alum), KAl(S0Jj-12H,0 6 Potassium borohydride, KBH^ 9 Potassium bromate, KBrO, 7 Potassium bromide, KBr 1 Potassium bromide chloride, KBro.sClo.s .... 8m

Potassium bromoplatinate, KjPtBr^ 8 Potassium bromoselenate, K^SeBr^ 8 Potassium cadmium fluoride, KCdFj 8m

Potassium cadmium sulfate, K,Cd, (SO^), .... 7m

Potassium cadmium trichloride, KCdCl3 5m

Potassium calcium carbonate (fairchildite), KaCalCOj)^ 8m

Potassium calcium chloride (chlorocalcite),

KCaCl, 7m

Potassium calcium fluoride, KCaPj 8m

Potassium calcium magnesium sulfate, K,CaMg(SOJ, 7m

Potassium calcium sulfate, K,Ca, (SO^), 7m

Potassium chlorate, KCIO, 3m

Potassium chloride (sylvite), KCl 1 Potassium chloroplatinate, KjPtCl^ 5 Potassium chlororhenate, K^ReClj 2m

m—Monograph 2 5. A mineral name in ( ) indicates a synthetic sample.

Vol. or Page sec. Page

37 Potassium chlororuthenate(IV), KjRuClj .... 10 46

71 Potassium chlorostannate, K^SnCl^ 6 38 30 Potassium chromium sulfate dodecahydrate, 64 KCr(S0J,-12H,0 6 39

13 Potassium cobalt (II) sulfate, K^COj (804)3 • • 6m 35

42 Potassium cobalt (II) trifluoride, KC0F3 6m 37

42 Potassium cobaltinitrite, KjCo(N02)6 9 45 35 Potassium copper chloride, KCuCl, 7m 41

36 Potassium copper (II) trifluoride, KCuF, 6m 38

44 Potassium cyanate, KCNO 7 39

38 Potassium cyanide, KCN . ; 1 77 45 Potassium dihydrogen arsenate, KHjAs04 . . . Im 38 43 Potassium dihydrogen phosphate, KHjPO„ .

.

3 69 47 Potassium fluogermanate, KjGeF^ 6 41 44 Potassium fluoplatinate, K^PtF^ 6 42

26 Potassium fluoride, KF 1 64 Potassium fluosilicate (hieratite), K2SiFs . . . 5 50 36 Potassium fluotitanate, K^TIF^ 7 40

37 Potassium heptafluozirconate, K,ZrF, 9 46

27 Potassium hydroxide, KOH at 300 °C 4m 66

30 Potassium hydroxy-chlororuthenate,

148 K.Ru,Cl,oO-H,0 10 47

31 Potassium iodide, KI 1 68

39 Potassium iron (II) trifluoride, KFeF3 6m 39

8 Potassium lithium sulfate, KLiSO^ 3m 43 85 Potassium magnesium chloride hydrate

21 (carnallite), KMgClj.GH^O 8m 50

72 Potassium magnesium chromium oxide. 27 K2Mg2(Cr04)3 8m 52 32 Potassium magnesium sulfate (langbeinite). 150 KjMg, (SO,), 6m 40 153 Potassium magnesium sulfate hydrate

31 (picromerite), K2Mg(S04)2-6H 2O 8m 54

33 Potassium magnesium trifluoride, KMgF, . .

.

6m 42

34 Potassium manganese (II) sulfate 65 (manganolangbeinite), K2Mn2(S04)3 6m 43

65 Potassium manganese (II) trifluoride, KMnF, 6m 45

66 7m 42 Potassium nickel (II) sulfate, K2Ni2(S04)3 . .

.

6m 46

30 Potassium niobium fluoride, K2NbF7 8m 120 Potassium nitrate (niter), KNO, 3 58

36 Potassium nitroso chlororuthenate. 44 K,RuCl,NO 2m 29 38 Potassium perchlorate, KCIO, 6 43

66 3m 44 46 Potassium periodate, KIO, 7 41 40 Potassium permanganate, KMnO. 7 42

41 Potassium perrhenate, KReO, 8 41 47 Potassium phosphomolybdate tetrahydrate, 34 K,P04(Mo03),,-4H20 8 43

38 6m 50 Potassium sodium sulfate, K.67Na,.33S04 . .

.

6m 48

48 Potassium sodium sulfate (aphthitalite).

KjNa (804)2 6m 52

36 Potassium sulfate (arcanite), K28O4 3 62 49 Potassium thiocyanate, KCNS 8 44 Potassium vanadium oxide, KV3O3 8m 56

37 Potassium zinc decavanadate 16 hydrate. 39 K3ZnjV,jO,8-16H,0 3m 45

42 Potassium zinc fluoride, KZnF, 5 51 65 Potassium zinc sulfate hexahydrate,

49 7m 43

28 Potassium zinc sulfate, KjZn2(S04)3 6m 54 Praseodymium antimony, Pr8b 4m 43 Praseodymium arsenate, PrAsO, 4m 32 4m 67

162
CUMULATIVE INDEX—Continued

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,

RbAl(S0J,-12H,0 6 44 Rubidium amide, RbNH^ 5m 73 Rubidium bromate, RbBrO, 8 45 Rubidium bromide, RbBr 7 43 Rubidium bromotellurate, Rb^TeBr^ 8 46 Rubidium cadmium sulfate, Rb,Cd,(SO,), ... . 7m 45 Rubidium cadmium trichloride, high form, RbCdClj (tetragonal) 5m 43 Rubidium cadmium trichloride, low form, RbCdCl, (orthorhombic) 5m 41 Rubidium calcium chloride, RbCaCl, 7m 47 Rubidium calcium fluoride, RbCaPj 8m 57 Rubidium calcium sulfate, Rb,Ca,(SO^), 7m 48 Rubidium chlorate, RbClO, 8 47 Rubidium chloride, RbCl 4 41 Rubidium chloroplatinate, Rb,PtCl,; 5 53 Rubidium chlorostannate, Rb^SnCl^ 6 46 Rubidium chlorotellurate, Rb^TeCl^ 8 48 Rubidium chromate, RbjCrO. 3m 46 Rubidium chromium sulfate dodecahydrate,

RbCr(S0Jj-12H,0 6 47 Rubidium cobalt fluoride, RbCoF, 8m 58 Rubidium cobalt sulfate, Rb2Co2(S04)3 8m 59 Rubidium cobalt (II) trichloride, RbCoClj 6m 57 Rubidium copper sulfate hydrate,

Rb,Cu(SO,)j-6H20 8m 61 Rubidium fluoplatinate, RbjPtF^ 6 48 Rubidium fluoride, RbF 8m 63 Rubidum fluosilicate, RbjSiF^ 6 49 Rubidium iodide, Rbl 4 43 Rubidium iron sulfate hydrate,

Rb2Fe(S04),-6H20 8m 64 Rubidium magnesium chromium oxide,

Rb2Mg2(Cr04)3 8m 66 Rubidium magnesium chromium oxide hydrate,

Rb2Mg(Cr04)2-6H20 8m 68 Rubidium magnesium sulfate, Rb,Mg,(S04), .. 7m 50 Rubidium magnesium sulfate hydrate,

Rb2Mg(S04)2-6H20 8m 70 Rubidium manganese sulfate, Rb,Mn,(S04), . . 7m 52 Rubidium manganese(II) trifluoride, RbMnF, . . 5m 44 Rubidium nickel sulfate, Rb2Ni2(S04)3 8m 72 Rubidium nickel sulfate hydrate,

Rb2Ni(S04)2-6H20 8m 74 Rubidium nickel (II) trichloride, RbNiCl3 .... 6m 58 Rubidium nitrate, RbNO, (trigonal) 5m 45 Rubidium perchlorate, RbC10„ 2m 30 Rubidium periodate, RblO, 2m 31 Rubidium potassium chloride, Rbo.5Ko.5Cl .. 8m 76 Rubidium strontium chloride, RbSrCl, 7m 54 Rubidium sulfate, Rb^SO, 8 48 Rubidium zinc fluoride, RbZnF, 7m 57 m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Rubidium zinc sulfate hexahydrate,

Rb,Zn(S04),-6H,0 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, SmF, Im 41 Samarium gallium oxide, Sm,Ga,(Ga04), Im 42 Samarium oxide, SmjO, (cubic) 4m 34 Samarium oxychloride, SmOCl Im 43 Samarium tin oxide, SmjSnjOy 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), ScSi,©, .... 7m 58 Selenium, Se 5 54 Selenium oxide (selenolite), SeO, (revised). 7m 60

Silicon, Si 2 6 Silicon dioxide, alpha or low quartz, SiO^ (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),

AgSbS^ (monoclinic) 5m 49

Silver antimony sulfide (pyrargyrite), Ag3SbS3

(trigonal) 5m 51 Silver antimony telluride, AgSbTCj 3m 47

Silver arsenate, Ag, ASO4 5 56

Silver arsenic sulfide, xanthoconite, Ag^AsS, 8m 126

Silver bromate, AgBrO, 5 57

Silver bromide (bromyrite), AgBr 4 46

Silver carbonate, AgjCO, Im 44

Silver chlorate, AgClO, 7 44

Silver chloride, (cerargyrite), AgCl 4 44

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

Silver nitrite, AgNO^ 5 60

Silver oxide, Ag^O Im 45

Silver(II) oxynitrate, Ag,0,N03 4 61

Silver periodate, AglO, 9 49

Silver permanganate, AgMnO^ 7m 155

Silver perrhenate, AgReO, 8 53

Silver phosphate, Ag,PO„ 5 62

Silver potassium cyanide, AgK(CN)2 8m 78

Silver samarium, AgSm 5m 73

Silver selenate, Ag^SeO, 2m 32

Silver sodium chloride, Ago.s Nao.s CI 8m 79

Silver subfluoride, Ag,F 5m 53

Silver sulfate, Ag,S04 7 46

Silver sulfide (argentite), Ag^S 10 51 Silver terbium, AgTb 5m 74

163
CUMULATIVE INDEX—Continued

Vol. or

sec. Silver thulium, AgTm 5m

Silver yttrium, AgY 5m

Sodium acid fluoride, NaHF, 5 Sodium aluminum chloride silicate, sodalite, Na,Si.A1.0,,Cl, 7m

Sodium azide, alpha, NaNj, at-90 to -100° C 8m

Sodium azide, beta, NaNa 8m

Sodium borate, Na,B,0,, 7m

Sodium borohydride, NaBH< 9 Sodium bromate, NaBrO, 5 Sodium bromide, NaBr 3 Sodium calcium aluminum fluoride hydrate,

thomsenolite, NaCaAlP^-HaO 8m

Sodium calcium beryllium aluminum fluorosili- cate, meliphanite, (Nao.sjCai 37)Be(Al(,.,3 Sio ,7) (Oe 25F0 75) 8m

Sodium calcium beryllium fluorosilicate, leucophanite. NaCaBePSi^Os 8m

Sodium calcium sulfate (glauberite),

Na,Ca(SOj2 6m

Sodium carbonate monohydrate (thermonatrite),

NajCOj-HjO 8 Sodium chlorate, NaClO, 3 Sodium chloride (halite), NaCl 2 Sodium cobalt (II) sulfate tetrahydrate,

Na,Co(SO.)j-4H20 6m

Sodium cyanate, NaCNO 2m

Sodium cyanide, NaCN (cubic) 1 Sodium cyanide, NaCN (orthorhombic) at 6

° C 1 Sodium dichromate dihydrate, Na,Cr,0,' 2H,0 7m

Sodium fluoride (villiaumite), NaF 1 Sodium hexametaphosphate hexahydrate,

Na,P,0,,-6H,0 5m

Sodium hydrogen silicate tetrahydrate,

Na,H,SiO,-4H, O 7m

Sodium hydroxide, NaOH at 300 ° C 4m

Sodium iodate, NalO, 7 Sodium iodide, Nal 4 Sodium lanthanum fluosilicate, (Na,La,) (SiOJ.P, 7m

Sodium magnesium aluminum boron hydroxy

silicate, dravite, NaMg, Al^BjSijOj,(OH), .. 3m

Sodium magnesium sulfate tetrahydrate,

bloedite, Na,Mg(SOJj-4H,0 6m

Sodium manganese (II) trifluoride, NaMnP, ... 6m

Sodium mercury (II) trichloride dihydrate,

NaHgCl,.2H,0 6m

Sodium molybdate, NajMoO^ Im Sodium neodymium fluosilicate, (Na,Nd,) (SiOJ,P, 7m

Sodium nickel (II) sulfate tetrahydrate,

Na,Ni(S04)j-4H20 6m

Sodium nitrate (soda-niter), NaNO, 6 Sodium nitrite, NaNOj 4 Sodium orthotungstate(IV) dihydrate,

NajW04-2H,0 2m

Sodium oxalate, Na^CjO^ 6m

Sodium perchlorate, NaClO, (orthorhombic). . . 7 Sodium periodate, NalO^ 7 Sodium praseodymium fluosilicate, (Na,Pr.) (SiO.),P, 7m

Sodium silicate, alpha (III), NajSijOj 8m

Sodium sulfate (thenardite), Na^SO^ 2 m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or Page sec. Page 74 Sodium sulfite, Na^SO, 3 60 75 Sodium tetrametaphosphate tetrahydrate, 63 alpha, Na^P^O,j-4HjO (monoclinic)

Sodium tetrametaphosphate tetrahydrate, beta,

10 52

158 Na„P,0,,-4H30 (triclinic) 2m 35

129 Sodium tin fluoride, NaSn,F 7m 166 130 Sodium trimetaphosphate, Na,P,0, 3m 49

160 Sodium trimetaphosphate monohydrate,

51 Na,P,0,.HjO 3m 50

65 Sodium tungstate, Na^WO, Im 47

47 Sodium zinc sulfate tetrahydrate.

Na,Zn(SOJj-4HjO 6m 72

132 6m 74 Sodium zirconium fluoride, Na..,ZTf,F,, 8m 144 Strontium arsenate, St,{AsO^)^ 2m 36

135 Strontium azide, Sr(N3)2 8m 146

Strontium boron oxide, SrBjO^ 3m 53 138 Strontium boron oxide, SrB^O, 4m 36

Strontium bromide hexahydrate, SrBrj-eH^O . . . 4 60

59 Strontium carbonate (strontianite), SrCOj . . .

.

3 56

Strontium chloride, SrCl^ 4 40

54 Strontium chloride hexahydrate, SrCl2-6H20 .

.

4 58

51 Strontium fluoride, SrF, 5 67

41 Strontium formate, Sr (CHO^),

Strontium formate dihydrate, Sr(CH03)2-2H,0

8 55

61 (orthorhombic) 8 56 33 6m 76

78 Strontium iodide hexahydrate, SrIj-6HjO 8 58 79 Strontium molybdate, SrMoO, 7 50 62 Strontium nitrate, Sr(NO,), 1 80

63 Strontium oxide, SrO 5 68

Strontium peroxide, SrO^ 6 52 54 Strontium scandium oxide hexahydrate,

Sr3Sc20s.6H,0 6m 78

163 Strontium sulfate (celestite), SrSO^ 2 61 69 Strontium sulfide, SrS 7 52

47 Strontium telluride, SrTe 4m 69

31 Strontium tin oxide, SrSnOj 8m 80

Strontium titanate, SrTiOj 3 44

64 Strontium tungstate, SrWO< 7 53

Strontium zirconate, SrZrO, 9 51 47 Sulfamic acid, NH,SO, 7 54

Sulfur, S (orthorhombic) 9 54

63 Tantalum, Ta 1 29 65 d-Tartaric acid, C4H6O6 7m

8 16859 66 Tellurium, Te 1 26 46 Tellurium(IV) oxide (paratellurite), TeO^

(tetragonal) 7 56

66 Tellurium(IV) oxide, paratellurite, TeOj

(tetragonal) 10 55

68 Tellurium(IV) oxide, tellurite, TeOj (ortho- 50 rhombic) 9 57 62 Terbium arsenate, TbAsO, 3m 54 Terbium arsenide, TbAs 5m 75

33 Terbium nitride, TbN 4m 70 70 Terbium phosphide, TbP 5m 76

49 5m 76

48 Terbium sulfide, TbS 5m 77 Terbium telluride, TbTe 5m 77 68 Terbium vanadate, TbVO, 5m 56

141 Thallium aluminum sulfate dodecahydrate,

59 TlAl(S0,)j-12H,0 6 53

Thallium(I) arsenate, TljAsO^ 2m 37 Thallium azide, TIN3 8m 82

Thallium(I) bromate, TlBrO, 8 60

164
CUMULATIVE INDEX—Continued

Thallium bromide, TlBr

Thallium cadmium sulfate, TljCdjCSOJ, .... Thallium(I) chlorate. TICIO,

Thallium(I) chloride, TlCl

Thallium chloroplatinate, Tl^PtCl^ Thallium chlorostannate, Tl^SnCl^ Thallium chromate, TljCrO<

Thallium chromium sulfate dodecahydrate,

TlCr(SOJj-12H,0

Thallium cobalt sulfate, Tl^Co^iSO^),

Thallium cobalt sulfate hexahydrate,

Tl,Co(SOJ,-6H,0

Thallium copper sulfate hexahydrate,

Tl,Cu(S0J,-6H,0

Thallium fluosilicate, Tl^SiP^ Thallium gallium sulfate dodecahydrate,

TlGa(SOJ,-12H,0

Thallium(I) iodate, TlIO,

Thallium(I) iodide, Til (orthorhombic)

Thallium iron sulfate hydrate,

TljFe(SO,)2-6H20

Thallium magnesium chromium oxide,

Tl.MgjCCrOJ,

Thallium magnesium sulfate hexahydrate,

Tl,Mg(S0,),-6H,0

Thallium manganese sulfate, Tl,Mn, (SO^),. .

.

Thallium nickel sulfate hexahydrate,

Tl,Ni(S0J,-6H,0

Thallium(I) nitrate, TINO,

Thallium(III) oxide, Tl^O,

Thallium(I) perchlorate, TICIO^

Thallium(I) phosphate, Tl,PO,

Thallium(III) phosphate, TlPO«

Thallium(I) sulfate, Tl^SO,

Thallium(I) thiocyanate, TICNS

Thallium(I) tungstate, Tl^WO^

Thallium zinc sulfate hexahydrate,

Tl,Zn(SOJ, .6H,0

Thorium arsenide, ThAs

Thorium oxide (thorianite), ThO,

Thulium arsenate, TmAsO,

Thulium arsenide, TmAs

Thulium nitride, TmN

Thulium sesquioxide, Tm^O,

Thulium telluride, TmTe

Thulium vanadate, TmVO<

Tin, alpha, Sn (cubic)

Tin, beta, Sn (tetragonal) Tin arsenide, SnAs . Tin(II) fluoride, SnP^

Tin(IV) iodide, Snl^ Tin(II) oxide, SnO

Tin(IV) oxide (cassiterite), SnO,

Tin(II) telluride, SnTe

Titanium, Ti Titanium dioxide, brookite, TiOj (ortho- rhombic)

Vol. Vol. or Page

7 57 1 "1 font It m /"ivtrlci /onofoo ^\ 'I'l C\ I POl?! CoH\ illaniUm OXlQc ( dJlalaot;), LWJ^ ^rcVlbcU; . . . . Tin Q 9 8m o o

'

1 'i font It m /^vir1i:i /nifiltaX ' 1 'i (~\ ( t c^\7\ cciri\ 7rn O o 8 61 Tifaninmi'TTl'i oyiHp TiO 9 59

4 51 8 fi4 5 70 Titanium c:nlfi Hp Ti

R

4ni 72

6 54 Ti f-Q n i 11 m ciiilfiHo Ti R Am 1 ilQ 3m 54 2,4,6—Trinitrophenetole, C2H5 OCftH2(N02)3

•

8m 152

TiinffQfpn W 1 28

6 55 Ti 1 n 0 Qt 0 n W / Tfifpronr'fa cfn nrlprH \ 8m 2 8m oo TiintTQfQn Qiilfirip /tiin crQt pn i tp ^ \A/R QO

TTraniiim HinviHp /"iirfini ni

f

p^ TIO 2 33

t 111 (

u

TTrflniiim nviHp TTO 5m 78

TTra n i 1 im qp 1 pn i H p TTRp 5m 78 7m 1 9 T Trn ninm fplliiriHp TTTp 4m 73

5 56 TTrpa POf'NH ^ 7

TTrip aniH w TVT C\ 8m 1 'id 6 57 Va-nadium( V) oxide V O 8 66

8 62 Vtt Prhi I im a re: pn a t p Vh A 4m 38

4 53 Vfrfprhiiim ftrcipniHp VHAq 4ni 73

Yttprhiiim P'alliiim nYiHp Vh (C\^C\ \ Im 8m 87 Vff Prhi tim nit ri Hp V 4m 74

Vffprhinm oviHp Vh O 6m 80 8m 89 Vtt prhi iim "^^plpnirip Yhfip 5m 79

Ytfprhiiim tplliiridp YhTp 5m 79 7m 74 YHprhiiimi'TTT'l vanaHatp YhVO 5m 58

I 111 7R Vf tri nm n rQPn fi t p V A 2m 39

Vttri nm arQPn i H p V A c: 4m 74 7m 7Q Ytfrinm P^fiUinm nvidp Y ( diiO ^ Im o\J 6 58 Yftriiim oxirip Y O 3 28

2 28 Vttri iim n y vph 1 nri H p YOf^l Im 51

^111 o o VttHiim nVin cinh a t p f YPn nf i m p^ YPO 8 67

7 58 Yttrium sulfide YR 5m 80

7 Vttrinm tpllnriHp YTp 4m

5 59 Vftri iim irannHatp Y\70 5m

8 63 Zinc Zn 1 16 Im 48 Tlinp aliiTTiinatp ('pahnitp'i ^nAl O 2 38

Tlinp anfimnnv oxiHp 7jnSh O 4m 39 7m OUsn Zinc borate ZnR O 1 83 4m 70 7.in(^ parhnnatp <^mith^nnitp 7,nOO ao 57 7.inp r'vaniHp 7.n/'(~'NI^ 5 73 3m 56 !7.in(^ fHnnriHp ^nTT* 5 60 4m 71 7.inp fl nn<^ i 1 i pat p hpvahvriratp TinSiP .fiH O 8 70 4m 71 1 n

q 7m 1 7n 4m 72 7.\r\c inHiHp 7.n

T

9 60

0 i 7m 1 7 O

2 12 7.\r\n nrthriQilipatP /'will pmi tp^ 7n Ri

O

7 24 7.\r\r' nvifip ( '7\T\o\f 7nO 2 4m ^7 ^inp nvrriQilipatp hvHratp h pmi mornVii tp 3m 51 7.uJ^0B\S\fir^2^ 2 62

5 71 Zinc selenide, ZnSe 3 23

4 28 Zinc sulfate (zinkosite), ZnSO^ 7 64

1 54 Zinc sulfate heptahydrate (goslarite), 7 61 ZnSO^-TH^O 8 71

3 1 Zinc sulfide (wurtzite), alpha ZnS (hexagonal) 2 1.4 3m 57

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

165
CUMULATIVE MINERAL INDEX

Vol. or sec Page

Alabandite, MnS 4 11 Alum, KAl(SO,)2-12HjO 6 36 Ammonia-niter, NH^NO, 7 4 Anatase, TiO, (revised) 7m 82

Andradite, CajFe^Si ,0,2 9 22

Anglesite, PbSO, 3 67 Anhydrite, CaSO„ 4 65

Aphthitalite, KjNaCSOJ^ 6m 52

Aragonite, CaCO, 3 53

Argentite, Ag,S 10 51 Arcanite, K,SO, 3 62

Arsenolite, As^O, 1 51 Aurostibite, AuSb, 7 18 Azurite, Cu,(OH),(C03)3 10 30

Barite, BaSO, 3 65

Berlinite, AlPO^ 10 3 'Beryl, Be,Al,(Si03), 9 13 Bismite, (alpha) Bi^O, 3m 17 Bismoclite, BiOCl 4 54

Bismuthinite, BijS, (revised) 5m 13 •Bloedite, Na,Mg(SO.),-4H20 6m 63

B5hmite, Al.Oj-H^O 3 38

Bromellite, BeO 1 36

Bromyrite, AgBr 4 46

•Brookite, TiO^ 3m 57

Brucite, Mg(OH)2 6 30 Bunsenite, NiO 1 47

Calcite, CaCO, 2 51 Calomel, Hg^Cl, 1 72

Carnallite, KMgClj-eHaO 8m 50

Cassiterite, SnO, 1 54

Celestite, SrSO, 2 61

Cerargyrite, AgCl 4 44

Cerianite, CeOj 1 56

Cerussite, PbCO, 2 56 Cervantite, Sb,0, 10 8 Chalcocyanite, CuSO, , 3m 29 Chloraluminite, A1C13.6H20 7 3 Chlorocaicite, KCaCl, 7m 36 Chrysoberyl. BeAl.O^ 9 10 Cinnabar, HgS 4 17 *Claudetite, As,0, 3m 9 Clausthalite, PbSe 5 38

Cordierite, Mg^Al^SijO,, (orthorhombic) Im 28

Cordierite, Mg^Al^Si ,0„-(hexagonal) Im 29 Corundum, Al^O, 9 3 Cotunnite. PbCl, 2 45

Covellite, CuS 4 13 Cristobalite, (alpha or low) SiO, (revised) ... 10 48

Cristobalite, (beta or high) SiO^ 1 42

Cryptohalite, (NH„)jSiFj 5 5 Cuprite, Cu^O 2 23 Diamond, C 2 5 •Diaspore, A\fi^-Efi 3 41 Diopside, CaMg(SiO,)2 5m 17 •Dravite, NaMg,Al,B,Si^O„(OH)^ 3m 47

•Enstatite, MgSiO, 6 32 Epsomite, MgSO..7Hj0 7 30

Natural mineral. M— Monagraph 25.

Vol. or

sec. Page

Eschynite, CeNbTiO^ 3m 24 Eskolaite, Cr^Oj 5 22

Ettringite, Al30,-6Ca0.3SO,-31H50 8 3 Pairchildite, K2Ca(C03)2 8m 48

Fluorapatite, Ca,F(POJ, 3m 22

Fluorite, CaF^ 1 69

Forsterite, Mg^SiO,, 1 83

Galaxite, MnAl,0^ 9 35 Galena, PbS 2 18 Gahnite, ZnAl,0< 2 38

Geikielite, MgTiO, 5 43

Gersdorffite, NiAsS Im 35

Glauberite, Na,Ca(S04)2 6m 59

Goslarite, ZnSO.-7HjO 8 71 Greenockite, CdS 4 15 Halite, NaCl 2 41 Hemimorphite, Zn,(OH)jSi,0,-H,0 2 62

Hieratite, K,SiF, 5 50

Huebnerite, MnWO, 2m 24 Humite, 3Mg,SiO,.MgFj Im 30

lodyrite, Agl 8 51 Jacobsite, MnFe,0. 9 36 Langbeinite, K5Mg2(S04)3 6m 40 *Leucophanite, NaCaBeFSi^Os 8m 138

Litharge, PbO (red) 2 30 Lithiphosphate, Li,PO, 4m 21

Loellingite, FeAs, 10 34 Magnesite, MgCO, 7 28 Magnetite, Fe,0^ 5m 31 Malachite, Cu,(OH)jCO, 10 31 Manganolangbeinite, K2Mnj(S04)3 6m 43 Manganosite, MnO 5 45

Marshite, Cul 4 38 Mascagnite, (NHJ^SO^ (revised) 9 8 Massicot, PbO (yellow) 2 32 MaUockite, PbFCl 1 76

Melanterite, FeS04-7H20 8m 38 •Meliphanite, Na.sjCa, 3,BeAl.i3Si.,70fi.25 F.7S 8m 135 Metacinnabar, HgS 4 21 Miargyrite. AgSbS^ 5m 49

Millerite, NiS Im 37 Minium. Pb,0, 8 32 Molybdenite, MoS, 5 47 Molybdite, MoO, 3 30

Montroydite, HgO (revised) 9 39

Mullite, 3Al20,-2Si02 3m 3 Nantokite, CuCl 4 35 •Newberyite, MgHP0^-3H,0 7m 139

Niter, KNO, 3 58

Nitrobarite, Ba(NO,), 1 8i

Norbergite, Mg,SiO,-MgFj 10 39 Oldhamite, CaS 7 15 Otavite, CdCO, 7 11 Oxammite, (NHJ^C^O^-H^O 7 5 *Paratellurite, TeO^ 10 55 Paratellurite, TeO^ 7 56

Partridgeite, Mn^O, 9 37 Periclase, MgO 1 37 •Phenacite, Be^SiO, 8 11 Picrochromite, MgCr^O^ 9 34

Picromerite, K2Mg(S04)2-6H20 8m 54

166
CUMULATIVE MINERAL INDEX—Continued

Vol. or

Portlandite, Ca(OE\ 1 Powellite, CaMoO^ 6 Pyrargyrite, AgjSbSj 5m

Pyrite, FeSj 5 Pyrope, Mg,Al,(SiO^), 4m

'Quartz. SiOj (alpha or low) 3 Rammelsbergite. NiAs, 10 Retgersite, NiSO.-6HjO 7 Rhodochrosite, MnCOj 7

Rutile, TiO, (revised) 7m

Safflorite, CoFeAs, 10 Sal-ammoniac, NH.Cl 1 Sanmartinite, ZnWO, 2m

Scacchite, MnCl^ 8m

•Scheelite, CaWO< 6 Selenolite, SeO, (revised) 7m

Sellaite, MgF, 4 Senarmontite, SbjO, 3 Skutterudite, CoAs, 10 •Smithsonite, ZnCO, s 8 •Sodalite, Na.Si.,A1.0,^Cl, 7m

Soda-niter. NaNO, 6 Sphalerite. ZnS 2 Spherocobaltite. C0CO3 10

Spinel. MgAljC 2 Stibnite. Sb^S, 5

Stolzite, PbWO^ (revised) 5m

Strontianite, SrCO, 3 Struvite. MgNH,PO^-6HjO 3m

Sylvite, KCl 1 Tellurite. TeO, 9 Tellurobismuthite, BijTe, 3m

Tenoiite. CuO 1 Teschemacherite. NH^HCO, 9

Vol. or Page sec. Page

58 Teschermigite, NH,Al(SO,)j-12HjO 6 3 22 Thenardite, Na,SO, 2 59

51 Thermonatrite, NajCX3,-H,0 8 54

29 'Thomsenolite, NaCaAlP^.H^O 8m 132

24 Thorianite, ThO, 1 57 24 Thortveitite. Sc,Si,0, 7m 58 42 Tiemannite, HgSe 7 35

36 *Topaz, Al,SiO,(F,OH)j Im 4 32 Trevorite, NiFe^O, 10 44 83 Tungstenite, WS, 8 65

28 Uraninite, UO, 2 33

59 Uvarovite, Ca,Crj(SiO,), 10 17 40 'Valentinite, Sb,0, 10 6 43 Villiaumite, NaF 1 63

23 Willemite, Zn^SiO. 7 62

60 Witherite, BaCO, 2 54

33 Wulfenite, PbMoO, 7 23

31 Wurtzite. ZnS 2 14 21 •Xanthoconite, AgjAsSj 8m 126 69 XenoUme, YPO, 8 67

158 Zinc sulfide (sphalerite), beta ZnS (cubic) ... 2 16 50 Zinc telluride, ZnTe 3m 58

16 Zinc tungstate (sanmartinite), ZnWO. 2m 40

24 Zincite, ZnO 2 25 35 Zinkosite, ZnSO, 7 64

6 'Zircon, ZrSiO, 4 68

34 Zirconium, alpha, Zr 2 11 56 Zirconium dihydride, ZrHj 5m 60

41 Zirconium iodate, Zr(10,)< Im 51 65 Zirconium nitride, ZrN 5m 80

57 Zirconium oxide, ZrO 5m 81

16 Zirconium phosphide, ZrP 4m 75

49 Zirconium silicate, zircon, ZrSiO< 4 68

5 Zirconium sulfate tetrahydrate, Zr(SOJ,-4HjO 7 66

Natural mineral, m—Monograph 25.

167



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pamphlets, etc. Monographs. Major contributions to the technical

literature on various subjects related to the Bureau's

scientific and technical activities. National Standard Reference Data Series.

NSRDS provides quantitative data on the physical

and chemical properties of materials, compiled from

the world's literature and critically evaluated. Product Standards. Provide requirements for sizes, types, quality and methods for testing various industrial products. These standards are developed cooperatively with interested Government and industry groups

and provide the basis for common understanding of product characteristics for both buyers and sellers. Their use is voluntary.

Technical Notes. This series consists of communications and reports (covering both other agency and

NBS-sponsored work) of limited or transitory interest. Federal Information Processing Standards Publications. This series is the official publication within

the Federal Government for information on standards

adopted and promulgated under the Public Law

89-306, and Bureau of the Budget Circular A-86

entitled. Standardization of Data Elements and Codes

in Data Systems..

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