iL BUREAU OF STANDARDS

DEC 2 1971

Y\jCi"<- act

(^t\00 UNITED STATES DEPARTMENT OF COMMERCE • Maurice H. Stans, Secretary

'OS'^io NATIONAL BUREAU OF STANDARDS • Lewis M. Branscomb, Director

Standard X-ray Diffraction

Powder Patterns

Section 9—Data for 63 Substances

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

Eloise H. Evans, and Boris Paretzkin

Assisted by Johan H. DeGroot and Simon J. Carmel

Institute for Materials Research

National Bureau of Standards

Washington, D.C. 20234

National Bureau of Standards Monograph 25—Section 9

Nat. Bur. Stand. (U.S.), Monogr. 25—Section 9, 128 pages (Dec. 1971) CODEN: NBSMA

Issued December 1971

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. 9), Price Sl.25.
Library of Congress Catalog Card Number: 53-61386
CONTENTS

Page

Introduction 1 Reference intensity values 4 Experimental patterns: Ammonium Aluminum Fluoride, (NH^)2AIFg 5 Ammonium Aluminum Selenate Hydrate,

NH^AI(SeO^)2-12H20 6 Ammonium Copper Chloride Hydrate,

(NH^)2CuCl4-2H20 8 Ammonium Iron Fluoride, (NH^)3FeFg 9 Barium Calcium Tungsten Oxide,

Ba^CaWOg 10 Barium Chloride, BaCI^, (orthorhombic) 11 Barium Chloride, BaCI^, (cubic) 13 Barium Titanium Silicate (fresnoite), BaJiSi^Og 14 Cadmium Iron Oxide, CdFe^O^ 16 Calcium Titanium Oxide (perovskite),

CaTiOj 17 Calcium Tungsten Oxide, Ca^WO^ 19 Cobalt Chromium Oxide, CoCr^O^ 21 Cobalt Iron Oxide, CoFe^O^ 22

Lithium Sodium Aluminum Fluoride,

cryolithionite, LijNajAI^Fj^ 23 Magnesium Aluminum Oxide (spinel), MgAI^O^ (revised) 25 Magnesium Sulfite Hydrate,

MgSOj-GH^O 26 Manganese Chloride Hydrate, MnCl2"4H20 28 Manganese Cobalt Oxide, MnCo^O^ 30 Potassium Aluminum Sulfate, KAKSO^)^ 31 Potassium Barium Nickel Nitrite, K2BaNi(N02)g 32 Potassium Calcium Nickel Nitrite, K2CaNi(N02)6 33 Potassium Copper Chloride Hydrate

(mitscherlichite), K2CuCI^'2H20 34 Potassium Iron Cyanide, K3Fe(CN)g 35 Potassium Iron Fluoride, K^FeFg 37 Potassium Nitrite, KNO^ 38 Potassium Oxalate Hydrate, \{f,^0^-H^O 39 Potassium Selenate, K^SeO^ 41 Potassium Sodium Aluminum Fluoride

(elpasolite), K^NaAIFg 43 Rubidium Selenate, Rb^SeO^ 44

Silver Cyanide, AgCN 46

Silver Oxalate, Ag^C^O^ 47 Sodium Chromium Oxiae, Na CrO, 48

Page

Sodium Chromium Oxide Hydrate,

Na^CrO^iH^O 50

Sodium Hydrogen Sulfate Hydrate,

NaHSO^-H^O 52 Sodium Iron Fluoride, Na^FeFg 54 Sodium Selenate, Na^SeO^ 55 Tin Sulfide (berndtite), beta, SnS^ 57 Vanadium, V 58 Zinc Chromium Oxide, ZnCr^O^ 59 Zinc Iron Oxide (franklinite), ZnFejO^ 60 Calculated patterns: Aluminum Chloride, AICI^ 61 Barium Oxide, BaO 63

Beryllium, alpha, Be 64

Beryllium Lanthanum Oxide, Be^La^O^ 65 Calcium, Ca 68 Cesium Beryllium Fluoride, CsBeF^ 69 Hydrogen Borate, beta, HBO^ 71 Magnesium Phosphate, alpha, Mg^p^o^ 73 Manganese Vanadium Oxide, Mn^V^O-, 75 Methanesulfonanilide, CgHj-NH-SO^CHj 78 Nickel Chloride, NiCI^ 81

Nickel Phosphide, Ni^^P^ 83 Phosphorus Oxide (stable form I), P^Oj, (orthorhombic) 86 Phosphorus Oxide (stable form II), P2O5, (orthorhombic) 88 Phosphorus Oxide (metastable form), P^Ojg, (rhombohedral) 91

Potassium Hydrogen Diformate,

KH(HC00)2 93 Potassium Oxalate Perhydrate,

^f^O^^^O^ 96 Potassium Sulfate, ^28,20^ 99 Rubidium Oxalate Perhydrate,

^\i^C^O^-H^O^ 102 Sodium, Na 105 Sodium Calcium Carbonate Hydrate,

pirssonite, Na2Ca(C03)2-2H20 106 Sodium Molybdenum Oxide, Na^Mo^O^ 110 Trimethylammon4um Chloride,

(CH3)3NHCI 113 Cumulative index to Circular 539, Volumes 1 through 10, and Monagraph 25, Sections 1 through 9 115

Cumulative mineral index 125

iii
Errata

Monograph 25

Section 8, pg. 12; N„ should be 1.486

p Section 8, pgs. 36, 37, 46, 47, 58, 76. Data in the table headings

should read: a=3. 16516 and A=l. 54056

Section 8, pg. 68; should be 1.6217 and N should be 1.6330 and

N^=l .6435'^as given by Tutton

Section 8, pg. 129; both tables are for hexagonal HaH^ and should appear on page 130.

Section 8, pgs. 130-131; both tables are for monoclinic HaH^ and should appear on page 129

STANDARD X-RAY DIFFRACTION POWDER PATTERNS

NBS Monograph 25, Sections 1, 2, 3 and NBS Circular 539, Volumes 1 thru 10 may be obtained from Mr. Howard E. Swanson, Room A221 , Materials

Building, National Bureau of Standards.

The following five 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, 55 cents; Section 5, 55 cents; Section 6, 60 cents; Section 7, $1.50; Section 8, $1.50.

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

)

Send orders with remittance for the above five Monographs to Superintendent

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the purchase price for postage.

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

to the Government Printing Office.

iv
STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Section 9 - Data for 63 substances

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

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

standard x-ray diffraction patterns are presented for 63 substances. Forty of ttiese patterns represent experimental data and 23 are calculated. The experimental x-ray powder diffraction patterns were obtained with an x-ray diffractometer. All d-values were assigned

Miller indices determined by comparison with computer interplanar spacings consistent with space group extinctions. The densities and lattice constants were calculated, and the refractive indices were measured whenever possible. The calculated x-ray powder

diffraction patterns were computed from published crystal structure data. Both peak height and integrated intensities are reported for the calculated patterns.

Key words: Crystal structure; integrated intensities; lattice constants; peak intensities; powder patterns; reference intensities; standard; x-ray diffraction.

INTRODUCTION

The Powder Diffraction File is a 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 to this File. Our work also aids in the evaluation and

revision of published x-ray data and in the development of diffraction techniques. This report presents information for 63 compounds (40 experimental and 23 calculated patterns), and

is the nineteenth of the series of "Standard X-ray Diffraction Powder Patterns".*

EXPERIMENTAL POWDER PATTERNS

Sample. The samples used to make NBS patterns were

obtained from a variety of sources or were prepared in small

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

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

provided by indexing the x-ray pattern.

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

Joint Committee on Powder Diffraction Standards, 1601 Park Lane ,Swarthmore,

Pa. 19081. This Pennsylvania non-profit corporation functions in cooperation

with the American Society for Testing and Materials, the American Crystallo- graphic Association, The Institute of Physics, the National Association of Corrosion Engineers, the American Ceramic Society, the Mineralogical Society

of America, and the Canadian Mineralogical Society.

'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 refractive index range 1.40 to 2.1. [Hartshorne and Stuart, I960]. The names of the sample colors were selected from the ISCC-NBS Centroid Color Charts.

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 [1952j. Orthorhombic cell dimensions were arranged according to the Dana convention b>a>c [Palache et al., 1944]. A computer program [Evans et al., 1963] assigned hke's and refined the lattice constants. Cell refinement was based

only upon le values which could be indexed without ambiguity. In indexing cubic patterns, multiple hkx's were not reported; instead, we chose the single appropriate index having the largest h. The number of significant figures reported

for d-values varied with the symmetry and crystallinity of each

sample. Unit cell constants and their standard errors were'

based on least-squares refinement of the variance-covariance

matrix derived from the unweighted residuals.

Densities. These were calculated from the NBS lattice constants, the Avogadro number (6.06252 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 an

internal standard (approximately 5 wt. percent tungsten

powder). When tungsten lines were found to interfere, approximately 25 wt. percent powdered 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 le 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 le. We have reported all data as K^j peaks Because the internal standard corrections for all regions were

established in terms of the Kaj wavelength. The lattice constants used for the internal standards at 25 X are given in

the table below. The following angles for high purity (four 9's) tungsten, silver, and cadmium oxide were computed using cell dimensions uncorrected for index of refraction. All of our spacing determinations were recorded at 25± 1 °C on a diffractometer equipped with a curved lithium fluoride crystal monochromator located between the sample

and the Geiger counter. Copper radiation was used and the wavelength Ka, was assumed to be 1.54056 A [Bearden,

1964].

Calculated le Angles

CuKaj 1.54056A m

W

a = 3.16516A ±.00004

a = 4.08641 A

±.00002

CdO ^ a = 4.69576A

±.00002

110 40.262

111 38.112 33.013 200 58.251 44.295 38.304

211 73.184 220 86.996 64.437 55.287 310 100.632

311 77.390 65.920 222 114.923 81.533 69.255 321 131.171 400 153.535 97.875 82.014 331 110.499 91.290 420 114.914 94.378 422 134.871 106.954 511 156.737 116.939 440 136.230

531 152.077 600 159.618

Intensity measurements. It was found that samples which gave satisfactory intensity patterns usually had an

average particle size smaller than IOmHi, as recommended by [Alexander et al. 1948]. In order to avoid the orientation

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

rectangular cavity which extended to one end of the holder. To

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

while the holder was held in a vertical position. 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 ex- cessively, approximately 50 volume percent of finely ground

silica-gel was added as a diluent. The intensities of the

diffraction lines were measured as peak heights aoove back- ground and were expressed in percentages of the intensity of the strongest line. At least three patterns for intensity measurements were prepared for each sample to check reproducibility.

Reference intensity. For reference intensity measurements, aAl203 (corundum) was chosen as an internal standard to be mixed 1:1 by weight with the sample. This

mixture of two components was mounted in our regular in- tensity sample holder (see Figs. 1 and 2), and the pattern was

taken. The reference intensity was then calculated as the

direct ratio of the strongest line of the sample to the strongest

line of corundum (hexagonal 113 reflection). In a few

instances, the strongest line of one of the components coin- cided with a line of the other. In that case, the second

strongest line was measured, and the value for the strongest

line was then calculated.

CALCULATED POWDER PATTERNS

Since some substances are not readily available for experimental work, powder patterns were calculated from published crystal structure data. The FORTRAN program used

for the computations was developed by Smith [1967] and

modified somewhat at NBS.

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

altered parameter and the original published value are given.

Scattering factors. Whenever possible, the same

scattering factors were used which the author of the reference

article specified. Otherwise, the factors were taken directly from the International Tables for X-ray Crystallography Vol. Ill [1962] on pages 202 (Table tf3.3JA), 210 (#3.3.1B), 213

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

Thermal parameters. The computer program uses

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

anisotropic pj/s. The isotropic parameters 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:

R^/l["PllP22P33l 3
Integrated intensities. Intensity calculations were

based on the copper Kaj wavelength, 1.54056 A, determined by Bearden (1964). The integrated intensities were computed

from formula (1):

(1) (Lp) (FAC)

where F is the standard structure factor

FAC is the powder multiplicity

and Lp - l+2cos^2g

- 2 Sin ecose

The intensities were scaled to the strongest line which was assigned a value of 100. Reflections were not reported which had scaled intensities of 0.7 or less.

Scale factor. For each compound, this factor multiplied by the reported integrated intensities will reproduce the unsealed intensities which had been derived using formula (1).

Peak intensities. The integrated intensities can be transformed to a Cauchy profile with an appropriate variable

half-width designated to simulate a diffractometer tracing

[Smith, 1967]. The value of the half-width was chosen as as 0.075° at 40° {2e, CuKa^), Then the intensities were summed for the overlapping peak profiles, and the resulting new peak intensities were scaled to the strongest peak height which was assigned a value of 100. Reflections were not reported which had scaled peak heights of 0.7 or less. Adjacent peaks with nearly equal 2e values usually cannot be experimentally resolved; therefore one composite peak was

calculated in such instances. The 2e angle of this peak was

Figure 1

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

Alexander, L., H.P. Klug, and E. Kummer (1948). Statistical factors affecting the intensity of x-rays diffracted by

crystalline powders, J. Appl. Phys. 19, No. 8, 742-753.

Bearden, J.S. (1964). X-ray Wavelengths, U. S. At. Energy Comm. NYO-10586.

Evans, H.T. Jr., D.E. Appleman, and D.S. Handworker (1963). The lease-square refinement of crystal unit cells with powder diffraction data by an automatic computer

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

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

Hartshorne, N.H. and A. Stuart (1960). Crystals and tne Polarizing Microscope (Edward Arnold and Co., London,

3rd Ea). International Tables for X-ray Crystallography, I (1952). (The

Kynoch Press, Birmingham, England) Ibid III (1962). Pgs. 202,210,213,214.

International Union of Pure and Applied Chemistry, (1961). Chem. Eng. News 39 (4), Nov. 20, 42. ISCC-NBS Centroid Color Charts, 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. Berman, and C. Frondel (1944). Dana's System

of Mineralogy (John Wiley & Sons, New York, 7th Ed.), I,

6. Smith, D.K. (1967). A Revised Program for Calculating Powder

Diffraction Patterns, UCRL 50264, University of California, Lawrence Radiation Laboratory Livermore,

Calif. 94551.

Figure 2
I/I . Values for Some Previously Reported Powder Patterns

corundum

Aluminum oxide, ar-Al203 (hexagonal) 1.0 Bismuth telluride (tellurobismuthite), Bi^ TOj (hexagonal) 6.3 Calcium carbonate, CaCO^ (hexagonal) = 2.0 Calcium hydroxide (portlandite), Ca(0H)2 (hexagonal) 1.4 Magnesium, Mg (hexagonal) 2.0 Magnesium hydroxide, Mg (OH)^ (hexagonal) 1.6

Nickel aluminum oxide, NiAI^O^ (cubic). 1.6 Nickel sulfate hydrate (retgersite) NiSO^-GH^O (tetragonal) 3.6 Potassium sulfate (arcanite), K^SO^ (orthorhombic) 1.8 Rubidium bromide, RbBr (cubic) 7.4 Rubidium chloride, RbCI (cubic) 7.6

Silicon oxide, SiO^ (hexagonal) 3.6

Silver, Ag (cubic) 5.2

Silver chlorate, AgCIOj (tetragonal) 2.9

Silver iodide, y-AgI (cubic) 2.6

Silver nitrite, AgNO^ (orthorhombic) 2.5

Silver selenate, Ag^SeO^ (orthorhombic) 3.1

Silver sulfate, Ag^SO^ (orthorhombic) 2.1 Sodium bromide, NaBr (cubic) 6.8 Sodium iodide, Nal (cubic) 1.2 Tungsten, W (cubic) 18.0 Zinc, Zn (hexagonal) 3.8

4
Ammonium Aluminum Fluoride, (NH^jjAIFg

Sample

The sample was prepared by adding HF to

a solution of AICI3 and NH4OH, then filtering and washing the precipitate.

Color

Colorless

Optical data

Isotropic, N=1.410

Structure

Cubic, F23 (196) or F43m (216), Z=4,

structure determined by Pauling [1924].

Except for hydrogen positions , the structure also satisfies the conditions for

Fm3m (225) . The compound is isostructural with (NH4)3FeF6 and many other hexaf luorides

.

Lattice constants

NBS, sample at 25 °C

a(A)

8.934

±.001

Density

(calculated) 1.817 g/cm^ at 25° C.

Reference intensity

I/I , =1.5

Polymorphism

Steward and Rooksby [1953]

(NEli )3AlF6 has tetragonal

lower symmetry at -180 °C.

found that

or possibly

0 Internal standard Ag, a = 4.08641 A

1 A = 1.54056 A; temp. 25 °C

d (A) 7 hkl

5.15 100 111 17.19

4.46 55 200 19. 88

45 220

2. 579 20 222 A "7 C J4 . / 5 2.233 3U 4UU 4UAC\ OR . J 5

2.049 4 331 44.16

1.998 3 420 45.35

1 . 824 b 4ZiS AG, Q c 1.720 11 511 KIT CO 0

1

5 J . ^1

1.579 b 44U CO 00 5o . J 0

1.510 4 531 61.34

1.489 2 600 62.31

1.412 A4

con bb . lU

1.363 Z coo D J J CO 00 bo . oj

1.347 1 522 69 , 73

1.2900 2 444 73 .33 1.2514 2 711 75 . 98

X . <^ J 0 7 1 640 76 , 89

1.1941 3 642 80 , 34

1.1634 1 731 82 , 92

1.1170 <1 800 87,20

1.0833 1 820 90,64

X1 nu R ^

•? R0 1 82 2 94 . 05

1.0314 1

"7 C 1 751 96 . 63

0.9988 < 1 840 100 . 92

.9806 <1 911 103 .54

.9524 1 664 107.96

. 9366 1 QO 1 yj 1 Tin cc IIU . bb

.9118 <1 844 115 . 29

,8978 1 933 118.17

,8933 1 lO-O-O 119.14

,8761 1 10 • 2 • 0 123.09

.8637 1 951 12 6.2 2

, 8597 <1 10 . 2 • 2 127.27

.8332 1 953 13 5. 18

.8296 1 10 •4-0 136.42

.8155 1 10 •4-

2

141.65

.8056 2 ll-l-l 145.95

Additional patterns

1. PDF card 3-0122

Midland, Mich.

[Dow Chemical Co.]

References

Pauling , L. (1924) . : 2738.

Steward, E.G., and H.P.

Cryst. 6, 49.

. Am. Chem. Soc. 46,

Rooksby (1953), Acta
Ammonium Aluminum Selenate Hydrate, NH^AI(Se04)2"12H20

t

Sample

The sample was made by slow evaporation

of a 1:1 aqueous solution of (NH4 )g Se04

and Alg (8604)3 at room temperature.

Color

Colorless

Optical data

Isotropic, N=1.486

Structure

Cubic, Pa3 (205), Z=4, NH4 Al (Se04 )2 • 12H8

0

is isostructural with other a-alums such

as KAl (SO4 )2 • 12H2 0 [Haussuhl, 1961].

Lattice constants

a(A)

NBS, sample at 25 °C 12.4432

±.0004

Density

(calculated) 1.886 g/cm^ at 25° C.

Reference intensity

^'^^conindum ~ 1.8

References

Haussuhl, S. (1961). Z. Krist. 116, 371

O Internal standard W, a = 3.16516 A

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

d (A) / hkl

1 . 17 20 111 ±11

6.22 25 200 14.22

5.56 70 210 15.93

5.08 30 211 17 .44

4.41 90 220 20.13

4 . 15 80 221 21.41

3 .75 20 311 23 .71

3 .59 3 222 24 .80

3.452 6 320 25.79

3 .327 100 321 26.77

3 . 110 20 400 28. 68

3 .017 40 410 29.58

2.931 2 411 30.47

2.856 25 331 31.29

2 .783 10 420 32.14

2 . 714 19 421 3 2 . 98

2 .655 16 332 33 .73

2.540 3 422 35.31

2.487 2 430 36.09

2.440 20 431 36.81

2.311 2 250 JO. y4

2.272 14 521 3 9.63

2.199 1 440 41,00

2.167 2 522 41,64

2.105 10 531 42.94

2.074 8 600 43 . 61

2.046 12 610 44.24

2.019 11 611 44.86

1.967 4 620 46.11

1.943 2 621 46,70

1.919 10 541 47 ,33

1.898 14 533 47.89

1.877 2 622 48.47

1.856 4 630 49,05

1.835 11 631 49,65

1.760 5 543 51.92

1.743 4 711 52.46

1.725 2 640 53 .05

1.710 6 270 53 .56

1.693 4 721 54,11

6
Ammonium Aluminum Selenate IHydrate, NH4AI(Se04)2 ' IZH^O - continued

a (A) rI UK I 2f^(°)

1.663 2 642 55 . 19

1.648 6 722 55.72

1.620 7 731 56.79

1.593 1 650 57.82

1.581 7 732 58.33

lo543 2 810 59o88

1.532 4 811 60.3 9 1.521 2 733 60.86

1.509 7 820 61.39

1.498 4 821 61.88

1.487 <1 653 62 .41

1.4663 3 822 63 .38

1.4560 1 830 63 ,88

1.4459 4 831 64.38

1.4368 3 751 64.84

1.4181 2 832 65 .80

1.4092 1 752 66.27

1.3829 6 841 67 .70

1.3655 1 911 68„68

1.3498 3 670 69.59

1.3418 2 921 70 .07

1.3260 1 664 71.02

1.3186 4 922 71.49

1.3116 3 851 71.93

1.2833 2 932 73 .77

1.2571 1 941 75.57

1.2506 2 933 76.04

1.2439 1 10- 0-0 76.52

1.2379 4 lO-l-O 76.96

1.2204 4 10.2-0 78.27

7
Ammonium Copper Chloride Hydrate, (NH4)2CuCl4-2H20

Sample

The sample was prepared by slow evaporation at room temperature of a 2:1 aque- ous solution of NH4CI and CuCls

.

Major impurities

0.001-0.01% each: Al and Mg

,

Color

Brilliant greenish blue

Optical data

Uniaxial (-) , Nq=1.668, Ne=1.640

Structure

Tetrag-r;3l, P42/mnm (136), Z=2 [Hendricks and Dickinson, 1927] . The structure was refined by Chrobak [1934]

Lattice constants

a(A) c(A)

NBS, sample at 25 °C 7.594 7 ,967

±.001 ±.001

Density

(calculated) 2.005 g/cm' at 25° C.

Reference intensity

I/I = 1.8

Additional patterns

1. PDF card 1-211 [Hanawalt et al.,1938]

2. Greenberg and Walden [1940]

3. Chrobak [1934]

Internal standard W, a = 3.16516 A

CuKQi A = 1.54056 A; temp, 25 °C

d (A) I hkl 26(^) 5.49 100 101 16. 12

5.37 50 110 16.48

3 . 982 5 002 22.31

3 .395 20 210 26.23

3 . 200 25 112 27.86

3 . 124 30 211 28.55

2.745 70 202 32.59

2 . 684 90 220 33 .35

2 .584 17 212 34.68

2 . 506 12 103 3 5.80

2.411 8 301 37.26

2.408 8 310 37.38

2.228 20 222 40.46

2 .093 9 213 43.18

2 .058 6 312 43.97

2 .036 12 321 44 .45

1,992 20 004 45.50

1 . 899 14 400 47.85

1. 867 9 114 48.74

1.843 8 410 49.42

1,793 8 411 50 . 87

1, 790 7 330 50.99

1,718 5 214 53 .27

1,713 8 402 53 .43

1,672 8 412 54.87

1. 650 4 323 55.67

1.632 5 332 56.32

1.599 18 224 57.60

1.5 60 5 105 59.18

References

Chrobak, L. (1934). Z. Krist. 88, 35.

Greenberg, A.L. and G.H. Walden Jr. (1940)

Jour. Chem. Phys . 8, 645.

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457.

Hendricks, S,B, and R,G, Dickinson (1927).

J. Am, Chem, Soc, 49, 2149,

8
Ammonium Iron Fluoride, (NH^)3FeF5

Sample

The sample was prepared by adding an a- queous solution of FeCla to a solution

of NH4F in HF.

Color

Colorless

Optical data

Isotropic, N=1.440

Structure Cubic, F23 (196) or F43m (216), Z=4,

structure determined by Pauling [1924].

Except for the hydrogen positions, the

structure also satisfies the conditions

for Fm3m (225) . The compound is isostructural with (NH4 )3AlFs and many other hexafluorides

Lattice constants

a(A)

NBS, sample at 25 °C 9. 1066

±.0003

Density

(calculated) 1.970 g/cm^ at 25° C.

Reference intensity

I/I , = 2.1 ' corundum

Polymorphism

Steward and Rooksby [1953] found that

(NH4 )3FeF6 was distorted to a tetragonal

cell at -180 °C.

Additional patterns

1. PDF card 5-0223 [Rice et al.,1952]

Am. Chem, Soc. 46,

References

Pauling, L. (1924)

2738.

Rice, H. M. , R. C. Turner and J. E. Brydon

(1952). Nature 169, 749.

Steward, E.G.,andH.P. Rooksby (1953). Acta

Cryst. 6, 49.

Internal standard W, a = 3.16516 A

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

/ hkl

5.25 1 on ^ ^ 1 16 . 88

4. 558 55 200 19.46

3 . 221 50 220 27.67

2 . 744 8 311 32.61

2 . 629 4 222 34.08

2 . 277 400

2 .089 1 331 43 . 28

2.038 9 420 44.42

1. 858 12 422 48.98

1. 753 12 511 52 . 13

1. 6099 7 440 57 . 17 1.5394 8 531 60.05

1.5179 4 600 60.99

1.4399 4 620 64.68

1.3 894 2 533 67.34

1.3732 1

J. 0 z z DO . 1 . 3 144 1 444 71.75

1. 2756 2 711 74. 29

1 . 2627 1 640 75.18

1. 2168 3 642 78.55

1. 1857 1

J. / J X ox . U J 1. 1383 <1 800 85.17

1.1126 <1 733 87.63

1 . 1044 1 820 88.45

1.0734 1 822 91.71

1.0516 X. 1.0448 <1 662 95.00

1.0182 <1 840 98.31

0 . 9995 1 911 100.82

. 9936 <1 842 101.65

Q'7n7 <1 664 105.04

.9548 1 931 107.56

.9292 <1 844 111.98

.9151 1 933 114.65

.9106 <1 10 • 0 • 0 115.54

.8931 1 10- 2 - 0 119.19

.8804 1 951 122.06

.8762 1 10 . 2 • 2 123 .07

9
Barium Calcium Tungsten Oxide, Ba2CaW0

Sample

The sample was prepared by heating CaCOa

and H3WO4 -HsO at 700 °C, then adding

BaCOs and heating at 1200 °C for half an hour.

Color

Yellow grayStructure

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

with (NH4)3FeF6 [Steward and Rooksby

,

1951]. The structure of (NH4 )3 FeFs was determined by Pauling [1924].

^ Lattice constants

a(A)

NBS , sample at 2 5 °C 8.3 84

±.001

Density

(calculated) 6.701 g/cm^ at 25° C.

Reference intensity

Additional patterns

1. PDF card 6-400 [Steward and Rooksby,

1951]

2. PDF card 20-210 [Chang et al.,1966]

References

Chang, L.L.Y., M.G.Scroger, and B.Phillips

(1966). J. Am. Ceram. Soc . 49, 385.

Pauling, L. (1924). J . Am. Chem . Soc . 46 , 273 8

.

Steward, E.G.,andH.P. Rooksby (1951) .Acta

: Cryst. 4, 503.

0 Internal standard Ag, a - 4.08641 A

CuKa , A = 1.54056 A; temp. 25 °C

d (A) / hkl 2-: (^)

4 .85 25 111 18 .29

4 .19 1 200 21 .17

2 .97 100 220 30 .11

2 . 528 10 311 35 .48

2 . 42

1

4 222 37 . il

2 . 096 30 400 43 .13

1 .923 4 331 47 .22

1 .87 5 1 420 48 . 50

1 .711 40 422 53 . 51

1 . 614 5 511 57 . 03

1 .482 15 440 62 .63

1 .417 4 531 65 .88

1 .3256 15 620 71 .05

1 .2783 2 533 74 .11

1 .2636 1 622 75 . 12

1 .2100 5 444 79 .08

1 .1739 2 711 82 .02

1 .1205 14 642 86 .86

1 . 0915 2 731 89 .77

1 . 0481 2 800 94 . 6U

1 .0245 <1 733 97 . 52 .9882 6 822 102 .43

.9682 1 751 105 .42

. 9373 4 840 110 . 54

.9204 2 911 113 .62

. 8939 4 664 119 .01

.8789 1 931 122 .42

.8557 3 844 128 .37

.8426 1 933 132 , 19

. 8222 7 10-2-0 13 9 ,06

.8106 1 951 143 72
Barium Chloride, BaCI., (ortiiorhombic)

Sample

The sample was obtained from Fisher Scientific Co. Fair Lawn, N. J., and was heated overnight at 875 °C.

Major impurities

0.001-0.01% each: Sr

0.01 -0.1 % each: ca

Color

Colorless

Optical data

Biaxial, Na=1.730, N5=1.736, Ny=1.741,

2V is very large.

Structure Orthorhombic , Pnam (62), Z=4, isostructural with PbClg [Doll and Klemm, 193 9]

.

The structure was refined by Brackett et

al. [1963] and Sahl [1963].

Lattice constants

NBS , sample

at 25 °C

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

7.872

±.001

9.425

±.001

4.7322

±.0003

Density

(calculated) 3.939g/cm3 at 25° C.

Reference intensity

I/I

' corundum H = 1 • 3-J

Internal standard W, a = 3.16516 A

CuKa, A = 1,54056 A; temp. 25 °C

d CA) I hkl 4.225 45 Oil 21.01

4 . 046 85 120 21.95

3.935 45 200 22.58

3 .723 70 111 23.88

3.072 20 121 29.04

3 .028

I 18

{

201 29.47

3 .020 1 > 220 29.56

2.916 10 130 30 .63

2.879 100 211 31.04

2.617 55 031 34.24

2.546 3 221 35.22

2.529 6 310 35.46

2 .482 40 131 36 . 16

2.456 4 230 36.56

2.366 45 002 38.00

2.355 45 040 38.18

2.292 45 320 39.28

2.231 35 311 40 .40

2.178 35 231 41.42

2.042 122 44.32

2.037 \25 \ 141 44.44

2.028 25 202 44.64

2 .023 25 240 44 .77

1.969 10 400 46.07

1.863 4 222 48.85

1.854 8 331 49.11

1.838 4 132 49.55

1.833 4 150 49.71

1.784 6 411 51.15

1.728 3 312 52.96

1.710 13 151 53 .56

1.705 8 232 53.72

1.6958 2 421 54.03

1.6696 13 042 54.95

1.6461 30 322 55.80

1.5997 8 251 57 .57

1.5732 6 431 58.63

1.5556 3 013 59.36

1.5401 11 160 60.02

1.5364 16 242 60 .18

1.5263 5 113 60.62

n
Barium Chloride, BaCI., (orthorhombic) - continued

Polymorphism

BaClg is stable in a cubic (fluorite)

form above 925 °C. A monoclinic form is

mentioned but no stability range defined

[Vainshtein, 1948]

.

Additional patterns

1. PDF card l-948*[Hanawalt et alo,1938]

2. PDF card 1-1177 [Dow Chemical Co., Midland, Mich . ] 3. PDF card 2-794 [Doll and Klemm, 1939]

4. Brackett et al. [1963]

5. Solans-Huguet and Font-Altaba [1968]

* appears to be misnamed "high form"

References

Brackett, E. B., T. E., Brackett, and R. L. Sass (1963). J. Phys . Chem. 67, 2132.

Doll, W. and W. Klemm (1939). Z, anorg. u. allgem. Chem. 241, 239.

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

(1938). Indo Eng. Chem. Anal. Ed. 10, 457.

Sahl, K, (1963). Beitr. Mineral. Petrog.

9, 111.

Solans-Huguet, J. and M. Font-Altaba (1968),

Anales Real Soc. Espan. Fis . Quim. Madrid

64, 425.

Vainshtein, B.K. (1948). Dokl. Akad. Nauk.

USSR, 60, 1169.

d (A)

1.5134

1.5107

1.4934

1.4753

1.4648

1.4593

1.4564

1.4469

1.4099

1.3879

1.3495

1.3478

1.3383

1.3269

1.3116

1.3084

1.2960

1.2913

1.2779

1.2733

1.2637

1.2617

1.2530

1.2417

1.2302

1.2203

1.1958

1.1830

1.1709

1.1561

1.1461

1.13 54

8

17

2

10

6

5

6

6

3

56 11

4

) « {

hkl 402

440

412,520

511

161,203

260

351

213

033

133

531

360

313

233,170

600

062,451

361

162

171

442

601,620

541

611

262,333

271

413

153

004

362,551

253

640,433

124

12
Barium Chloride, BaClj, (cubic)

Sample

The sample was prepared by heating

BaCla*2HgO at 70 °C overnight in vacuum.

This is the method described by Brackett

et al. [1963] . Cubic BaCla is stable a- bove 925 °C [Brackett et al. [1963] . It -persists at room temperature for several

hours however, before reverting to the

orthorhombic form.

Major impurities

0.001-0.01% each: sr

0.01 -e.l % each: Ca

Color

Colorless

Structure

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

with CaPg [Vainshtein, 1948]

Lattice constants

a(A)

NBS, sample at 25 °C 7.311

±.001

Density

(calculated) 3.539 g/cm^ a: 25° C.

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

a (A) / hkl

4 . 23 70 111 20.99

3 . 66 inn

2.586 100 220 34«66

2.205 50 311 40o90

2 . 110 6 222 42.83

1.8274 16 400 49.86

1.6769 25 331 54 .69

1.6348 9 420 56.22

1.4921 40 422 62.16

1.4071 19 511 66.38

1.2924 11 440 73.17

1.2357 16 531 77.12

Additional patterns

1. Solans-Huguet and Font-Altaba [1968*]

*intensities based on CaFg

2. PDF card 1-948 is mislabeled "highform" but is essentially orthorhombic

Polymorphism

Below 925 °C the stable form of BaClg is

orthorhombic [Gemsky, 1913]

References

Brackett, E. B., T. E. Brackett and R. L. Sass (1963). J. Phys . Chem. 67, 2132.

Gemsky, H. (1913). Neues Jahr . Mineral.

Geol. 36, 513.

Solans-Huguet, J.and M. Font-Altaba (1968)

Anales De Quimica 64, 425.

Vainshtein, B.K. (1948). Dokl. Akad. Nauk

SSSR 60, 1169.

13
Barium Titanium Silicate (fresnoite), Ba2TiSi20

Sample

The sample was prepared at NBS by C . R. Robbins [1970]

.

Color

Colorless

Optical data

Uniaxial(-) N =1,775, N =1.765, [Robbins,

1970]

Structure

Tetragonal, P4bm (100), Z=2 [Masse,

Grenier and Durif, 1967] and [Moore and

Louisnathan, 1967]

Lattice constants

a (A) C(A)

NBS, sample at 25 °C 8. 5291 5.2110

±.0004 ±.0003

Density

(calculated) 4.439 g/cm^ at 25° C.

Reference intensity

Additional patterns

1. PDF card 11-150* [Rase and Roy, 1955]

2. PDF card 18-197 [Alfors et al., 1965]

* given as BaTiSiOg however, according

to Robbins [1970], 11-150 is the same

as fresnoite.

0 Internal standard Ag, a = 4.08641 A

CuKa 1 X = 1.54056 A; temp. 25 °C

d (A) 7 hkl

cb , noU J 5 110 14.67

14 001 16.98

4.267 8 200 20 . 80

3.947 12 111 22 . 51

20 210 23 .29

J . JU± 45 201 26.99

J . U / / 100 211 28.99

3.017 10 220 29.58

2.697 25 310 33 . 19

2 . 607 20 221, 002 34.37

2.395 8 311 37.52

2 . 364 2 320 38.03

2.223 6 202 40 . 54

2.151 20 212 41. 97

2 . 133 4 400 42 . 34

2 . 069 16 410 43.72

2 . 009 10 330 45.08

1.971 6 222 46 . 00

1.922 15 411 47 . 25

1 . 907 6 420 47 . 65

1 . 874 20 312 48.55

1.752 2 322 52.17

1.738 3 003 52 . 63

1.668 1 113 55 . 00

1.550 2 402 55.65

1 . 620 9 412 56.78

1 . 609 5 203 57.20

1. 5913 11 332 57 . 90

1.5804 11 213 58 . 34

1. 5387 2 422 60 . 08

1. 5154 6 521 61. 10

1. 5074 5 440 61.46

1 .4624 3 530 63.57

1.4218 3 600 65.61

1.4081 3 531, 512 66.33

1.4019 2 610 66.66

1.3718 2 601 68.32

1.3536 2 611, 522 69.37

1.3305 5 413 70.75

1 . 3 144 3 333 71.75

14
Barium Titanium Silicate (fresnolte), Ba2TiSi20g - continued

d /A) / hkl

1.3050 4 621,442 72.35

1.3030 4 004 72 .48

1.2907 4 541 73.28

1. 2754 3 532 74.31

1.2475 3 602 76.26

1.2456 3 204 76 .40

1. 2327 2 214 77 . 34

1. 2049 2 513 79 .48

1. 1981 2 622 80 . 02

1.1959 1 224 80.20

1. 1863 2 542 80 . 98

1. 1729 4 314 82 . 10

1. 1703 5 523 82 .32

1. 1532 1 641 83 . 82

1.1428 2 721,632 84.76

1. 1191 2 533 86.99

1. 1117 1 404 87 .71

1. 1023 2 414 88.66

1.0998 2 603 88. 91

1.0934 2 334 89.58

1.0756 1 424 91.47

1.0688 3 651,722 92.22

1.0651 2 623 92.64

1.0570 3 543 93 . 56

1 . 0444 1 801 95.04

1.0422 1 005 95.30

1.0368 3 741 95.96

1.0342 2 820 96. 28

1.0271 1 115 97.17

1.0125 1 205 99.07

1.0060 2 524 99.93

References

Alfors, J.T., M.C. Stinson, R. A. Mathews,

and A. Pabst(1965). Am. Mineralogist 50,

314.

Masse, R., J.C. Grenier,and A. Durif(1967).

Bull. Soc. Franc. Minera 1 . Crist . 90, 20.

Moore, P. B. and J. Louisnathan (1967). Science 156, 1361.

Rase,D.E. and R. Roy (1955). J. Am. Ceram.

Soc. 38, 389.

Robbins, C. R. (1970). J. Res. Natl. Bur.

Std. A 74A, No. 2, 229.
Cadmium Iron Oxide, CdFe20

Sample

The sample was prepared by co-precipitation of the hydroxides by addition of

NaOH to a solution of FeCls and CdClg

.

The product was then washed, heated at 500 °C for three days, ground, and heated

for two minutes at 850 °C

.

Color

Strong brown

Optical data

Isotropic, N = 2.39 [Roberts and Merwin,

1931]

Structure

Cubic, Fd3M (227), Z = 8, spinel type

[Posnjak, 1930]

.

Lattice constants

a (A)

NBS, sample at 25 °C 8.6996

±.0002

Density

(calculated) 5.812 g/cm^ at 25° C.

Reference intensity

l/I , , 1.9 ' corundum

Additional patterns

1. PDF card 1-1083 [Hanawalt et al.,1938]

2. Posnjak [1930]

o Internal standard W, a = 3.16516 A

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

d (A) 1 UK I

3 .075 60 220 29,01

2.623 100 311 34.15

2 . 514 Q 9 9 9 J Z> • D 37 2.175 c

3> Ann A 1 AR

1.997 o J J X Aft ^D

'5 R • J 0

1.776 20 422 51.41

1.674 35 511 54.78

1. 538 J D 1.376 7 ^9 n ftH 00 . J-U 1 n 1.327 Q "3 "5 D J J / U . 37 D

1.3117 3 622 71.92

1.2182 1 711 78.45

1. 1624 D 00 • W X

1. 1323 JJ

/ J J- 1.0874 A QO 90

1.0629 1 733 92.89

1.0252 4 822 97.41

1.0044 D inn ^^ .9980 2 662 101.03

.9550 <i 911 107 . 53

. 9274 1 664 112.31

.9119 4 931 115.28

. 8873 7 844 120.36

.8744 1 93 3 123 .51

.8531 6 10 • 2 • 0 129.09

.8410 6 951 132o67

.8372 3 10 • 2 • 2 13 3.87

References

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457.

Posnjak, E. (1930). Am. Jour. Sci. 19, 67.

Roberts, J. and H. E. Merwin (1931). Am.

Jour. Sci, 21, 145.

16
Calcium Titanium Oxide (perovsl^ite), CaliO

Sample

The sample was prepared by Coughanour et

al. [1955] by mixing equimolar amounts

of CaO and TiOs and pelletizing at 5000

Ib/in^ . The pellets were then heated to

1000 to 1200 °C for four hours in an ox- idizing atmosphere.

Color

Yellowish white

Optical data

Almost isotropic, N = 2.4

Structure

Orthorhombic, Pnma (52), Z=4, distorted

perovskite [Kay and Bailey, 1957] .

Lattice constants

NBS , sample

at 25 °C

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

5.4405

±.0002

7.6436

±.0005

5.3812

±.0003

Density

(calculated) 4.036 g/cm^ at 25° C.

Reference intensity

I/I , - 2.6

Additional patterns

.

1. PDF card 8-91 [Murdock, 1951] . 2. PDF card 9-365 [Padurow and Schusterius , 1955] , 3. Coughanour et al. [1955].

0 Internal standard W, a = 3.16516 A

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

d (A) I UK I

3 .824 14 101,020 23.24

3 .423 3 111 26.01

40 200 32 . 92

2.701 100 121, 002 33 . 14

2.563 1 210 34 . 98

2.428 1 201 37.00

2.413 2 102 37.23

Z • J ± J 4 211 38. 91

2.303 7 031 39.08

2.217 6 220 40 . 67

2.201 4 022 40.97

2.121 2 131 42.59

o n n z . uou 2 221 44. 14

2.040 1 122 44 . 36

1.911 50 040 47 . 53

1.860 2 230 48.93

1.856 3 212 49.04

J- • / J / 1 231 51 . 99

1.752 1 132 52.15

1.746 1 013 52.35

1.719 2 301 53.26

1.710 3 222,141 53.53

1 7m 2 103 53 . 77

1.676 3 311 54.71

1.663 1 113 55 . 17

1.567 14 321 58.89

1.563 16 240 59.04

25 042 59.30

1.529 <1 232 60 . 50

1.4978 <1 142, 203 61. 90

1.4702 1 051, 213 63.19

1.4663 <1 033 63 .38

1.4246 1 331 65.46

1.3603 3 400 68. 98

1.3522 11 242 69.45

1.3455 5 004 69.85

1.3393 2 410 70.23

1.3190 <1 401 71.46

1.3056 <1 104 72,31

1.2938 1 251 73 .08

17
Calcium Titanium Oxide (perovsl(ite), CaTiOj - continued

d {A) I hkl 5>*V°) \ 1

1 .2913 1 152 , 233 73 „ 24

1. 2780 1 341 74. 13

1. 2578 < 1 313 75.53

1. 2356 <1 124 77 . 13

1.2138 2 402 78.78

1. 2088 7 161 79. 17

1. 1995 1 430 79.91

1 . 1942 <1 252 80 . 33

1 . 1913 <1 214 80 . 57

1,1622 <1 134 83 .02

1. 1421 1 351 84 . 82

1 . 1399 1 333 85 . 02

1 . 1378 1 153 85 . 22

1 . 1080 2 440 88.09

1.1000 2 044 88.90

1 .0958 1 432 89.33

1.0702 <1 071, 314 92 .07

1.0668 1 501 92 .45

1 .0565 1 511 93 . 62

1.0425 <1 423 95.27

1.0395 <1 324 95 . 63

1.0274 1 521 97 . 14

1,0244 3 422 97 . 51

1.0237 4 361 97 . 61

1.0202 5 163 98.06

1.0176 6 125 98, 39

. 9840 1 531 103 .04

. 9564 2 404 107 .30

, 9555 1 080 107 .44

.9491 <1 414 108.50

.9308 1 541, 235 111.69

. 9279 <1 424 112 , 23 .9235 1 531 113 .05

. 9215 < 1 371 113 .42

.9066 <1 600 116,34

. 9039 1 523 116,89

.9012 4 363,280 117.45

.8997 4 325 117.78

References

Coughanour, L.W. , R.S. Roth, S. Marzullo,

and F. E. Sennett (1955). J. Res. Natl.

Bur. Std. 54, 149.

Kay, H. F. and P. C, Bailey (1957), Acta

Cryst. 23, 219.

Murdock, J, (1951). Am. Mineralogist 36,

513.

Padurow, N, N, and C. Schusterius (1955).

Ber. Deut. Keram. Ges . 32, 292.
Calcium Tungsten Oxide, CajWO

Sample

The sample was prepared by a solid state

reaction of CaCOs and HWO3 when heated

at 1000 °C for 24 hours.

Color

Colorless

Optical data

Low birefringence, N 2.00

Structure Monoclinic, P2i /n (14), Z=2, by analogy

of the powder pattern with that of

NagFeFe . Steward and Rooksby [1951] con- sidered that the structure of CaaWOg was similar to (NH-i )3PeFe but departed con- siderably from cubic symmetry, and they

suggested that the atomic arrangement

might be identical to that of NagAlFg

Lattice constants

NBS,

sample

at 25°C

a(A) b(A) C(A) /3(°)

5.547

±.001

5.808

±.001

8.002

±.001

90.15

±.01

Density

(calculated) 5.154 g/cm^ at 25° C.

Reference intensity

corundum ~ 2 » 9

Internal standard W, a = 3.16516 A

ai A = 1.54056 A; temp, 25 "C

d(A) / hkl

4.701 60 Oil 18.86

4. 562 45 101, 101 19.44

4 008 65 110, 002 22 . 16

3 . 589 4 ill, 111 24.79

2 ,905 30 020 30.75

2.83 5 100 112 31. 53 2,776 30 200 32.22

^ . ^ J 2 210 35.85

2.451 16 121, 121 36.64

2.425 7 013 3 7.04

2.403 16 103 37 .39

2.393 20 211 37 . 56

2.350 4 022 38,26

2.283 2 202 39,43

2.278 4 202 39,53

2.220 4 113 40,60

2.164 3 122,122 41,71

2.005 30 220 45. 18

2,002 30 004 45.26

1,964 2 023 46.19

1,945 3 221,221 46.65

1.882 4 031 48,32

1 . 853 8 123 49,13

1.827 12 130,213 49.87

1.802 6 301,301 50.62

1.791 17 222 , 114 50 . 94

1.762 4 310 51.84

1.721 2 311,311 53 . 19

1.662 18 132,132 55.21

1.648 14 024 55.75

1.624 8 204 56.62

1.620 13 204 56.78

1.614 20 312 57.02

1.611 19 312 57.11

1.566 2 033 58.91

1.558 8 231,231 59,28

1.543 4 015 59.90

1.538 4 105 60,11

1.531 4 321 60.40

1.522 3 303 60.82

I/I

19
Calcium Tungsten Oxide, CajWOg - continued

T

i hkl '^"{ 1 1.518 2 303 61.00 Additional patterns

1.507 2 133 61.47 1. PDF card 20-244 [Chang et al., 1966].

1.452 3 322,040 64.09 2. Baglio, J. A. and S. Natansonn [1969]

1.417 8 224 65.85

1.415 10 224 65.96

1. 3 86 6 400 67 . 51

1.384 6 l41, 141 67 .63

1.365 5 233 , 042 68. 71

1,360 6 125 68. 97

1.349 8 410, 134 69.65 Refe rences Chang, L.L.Y., M.G. Scroger, and B. Phill1.337 2 330 70.35 ips (1966). J. Am, Ceram. Soc. 49, 385,

1.331 4 411 70.74 Steward, E, G. and H, P, Rooksby (1951).

1.324 2 314 71.13 Acta Cryst. 4, 503.

1.321 2 314 71.36 Baglio, J. A. and S. Natansohn (1969). J. 1.312 2 402 71.90 Appl. Cryst, 2, 252,

1.309 2 402 72.10

1.266 10 116 74.93

20
Cobalt Chromium Oxide, CoCr204

Sample

The sample was made by heating a mixture

of CoO and Crs O3 overnight at 900 °C.,

grinding, and reheating for 17 hours at

1200 °C.

Color

Dark bluish green

Structure

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

[Natta and Passerini, 1929]

.

Lattice constants

a(A)

NBS, sample at 25 °C 8.3299

±.0002

Density

(calculated) 5.215 g/cm^ at 25° C.

Reference intensity

I/I , _ 1.8

Additional patterns

1. PDF card 1-1122 [New Jersey Zinc Co.,

Palmerton, Pa.]

0 Internal standard W, a = 3.16516 A

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

d (A) 1I hbl

4 . 82 14 111 18,41

2 • 947 35 220 30.30

2.512 100 311 35,72

2.405 8 222 37.36

2 . 084 25 400 43 . 39

1 . 700 12 422 53.90

1 . 5027 35 511 57.45

1.4721 45 440 63 . 10

1,4081 2 531 66.33

1 . 3 17 i 4 620 71.58

1.2702 10 533 74.66

1.2556 5 622 75.68

1.2023 3 444 79 . 68

1.1664 1 711 82 . 65

i . il3 i 5 642 87 . 58

1 . 0844 14 731 90.52

1 . 0409 4 800 95 .46

.9818 2 822 103 .36

.9618 7 751 106.42

. 9554 4 662 107.46

.9313 4 840 111.61

.9141 1 911 114.84

.8880 2 664 120.33

.8732 7 931 123 .81

.8502 13 844 129.92

.8168 3 10- 2-0 141.12

.8053 10 951 146.08

References

Natta, G,, and L. Passerini (1929), Gazz

.

Chim. Ital. 59, 280.

21
Cobalt Iron Oxide, CoFe204

Sample

The sample was prepared by adding Co (0H)3

dissolved in NaOH to a FeCls solution

acidified with HCl. This mixture was heated to 80 °C while CoFe2 04 was precipitated by adding NaOH to a pH of 10.

The precipitate was heated to 950 °C in

air for 40 hours.

Color

Black

Structure

Cubic, Fd3m (227), Z=8, spinel

[Natta and Passerini, 1929]

,

type

Lattice constants

NBS, sample at 25 °C

a(A)

8. 3919

±,0001

Density

(calculated) 5.304 g/cm^ at 25° C.

Reference intensity

I/I , ' '= 2.7 corundum

Additional patterns

1. PDF card 1-1121, incorrectly labelled

CoFe304 [New Jersey Zinc Co., Palmerton,

Pa.]

Internal standard W, a = 3.16516 A

CuKoj A = 1.54056 A; temp. 25 "C

d (A) / hkl

4. 847 10 111 18,29

2 . 968 30 220 30,08

2.531 100 311 3 5.44

2 .424 8 222 37 .06

2 . 099 20 400 43.06

1.926 1 331 47,16

1,713 10 422 53 ,45

1. 615 30 711 56,97

1.483 40 440 62.57

1,419 3 531 65.75

1.3273 4 620 70.95

1.2798 9 533 74. 01

1.2652 4 622 75.01

1. 2114 2 444 78. 97

1 , 1749 2 551 81,93

1.1214 4 642 86,77

1,0925 2 731 89,67

1. 0490 5 800 94. 50

. 9891 2 822 102 .30

. 9590 8 751 105 . 29

.9627 4 662 106.29

.9382 4 840 110.38

.9213 1 911 113 ,46

, 8946 2 664 118, 87

, 8797 6 931 122.24

, 8564 14 844 128.16

.8434 1 933 131.93

.8229 3 10- 2-0 138, 80

.8112 8 951 143.43

. 8075 2 10-2-2 145.07

References

Natta, G., and L, Passerini (1929)

Chim. Ital. 59, 280,

Gazz

,

22
Lithium Sodium Aluminum Fluoride, cryolithionite, Li3Na3Al2Fj2

Sample

A natural mineral from Ivigtut, Greenland (National Museum #94311) was used.

It contained a few percent of NaaAlFe

and these lines were disregarded. An a- nalysis by Menzer [1930] of material

from this locality indicated that the

cryolithionite had total impurities of

less than 0.3 weight percent, and that

the Na to Li ratio was 3:2.82.

Major impurities

0.001-0.01% each: Ag, Ba , Ca, Cu, Ni, Pb,

Si, and Ti

.

0.01 -0.1 % each: Cr and Fe.

Color

Colorless

Optical data

Isotropic, N=1.340

Structure Cubic, Ia3d (230), Z=8, garnet type. The

structure was determined by Menzer [1930]

and refined by Geller [1971]

.

Lattice constants

a(A)

NBS, sample at 25 °C 12. 1254

±.0002

Density

(calculated) 2.770 g/cm^ at 25° C. (based on a Na to Li ratio of 1:1).

Reference intensity

I/I ^ = 1.0 ' corundum

Additional patterns

1. PDF card 2-1282 [Menzer, 1930]

References

Geller, S. (1971). Am. Mineralogist

56, 18.

Menzer, G. (1930), Z, Krist, 75, 265,

0 Internal standard Ag, a = 4,08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) 7 hkl [ 1

4 . 95 13 211 17.89

4.28 100 220 20.73

3 .243 5 321 27 .48

3.029 55 400 29.45

2.711 35 420 33 .02

2 . 584 17 332 34,68

2 . 477 1 422 36.24

2,376 35 431 37 . 83

2.213 50 521 40.74

2. . 144 6 440 42.11

1 , 966 55 611 46.13

1 . 917 20 620 47 .39

1.788 2 631 51.05

1.750 10 444 52 . 24

1.715 5 543 53 .38

1.581 16 640 54.53

1 . 649 11 721 55.69

1,619 30 642 56 . 81

1,539 7 732 60.05

T (TIC 1,515 9 800 61. 12

1 , 493 3 811 62. 15

1 , 470 2 820 63 .20

1.449 2 653 64.21

1.429 8 82 2 65 . 24

1 . 410 3 831 66 . 25

1.373 2 752 68.26

1,356 12 840 69.25

1.3 24 2 842 71. 18

1,3077 2 921 72 . 18

1,2928 6 664 73 . 14

1, 27 80 4 851 74.13

1 . 2509 2 932 76,02

1.2378 3 844 76,97

1.2252 8 941 77,91

1,2011 1 10- 1-1 79.78

1.1895 2 10 •2-0 80.72

1,1564 2 10-3 • 1 83 .53

1.1261 3 10 •4-0 86.32

1.1163 3 10-3-3 87.26

1.1072 5 10-4-2 88.17

23
Lithium Sodium Aluminum Fluoride, cryoiithionite, LijNajAljFjj - continued

d (A) I hkl 2e(°)

1. 0980 2 873 89. 10

1 .0804 2 11* 2 •

90 . 95

1.0716 2 880 91. 91

1.0475 2 11-3 -2 94. 67

1.0400 1 10 '6-0 95,58

1 .0248 1 10 • 6 • 2 97 ,46

1 .0177 2 965 98, 38

1.0107 2 12 '0 • 0 99,30

1 . 003 5 <1 12 • 1 • 1 100 , 27

.9965 <1 12-2-0 101,24

. 9903 <1 11 • 5 • 2 102 , 13

. 9836 3 12 • 2 • 2 103 ,09

. 9772 1 12 • 3 • 1 104 , 04

. 9646 1 11* 6 • 1 105 , 98

,9413 2 11-6-3 109.84

, 9356 <1 10 • 8 • 2 110 , 83

, 9193 1 13 • 2 • 1 113 , 83

, 913 9 <1 12 • 4 •

114 , 89

. 9037 3 12 • 6 • 0 116 , 94

, 8987 1 13 • 3 • 2 117,98

, 8939 2 12 • 6 • 2 119 .02

, 8890 1 13 •4-

120 . 10

, 8750 1 888 123 .37

, 8705 1 13 •4-3 124 .48

,8617 1 14 • 1 • 1 126.74

. 8573 2 14 • 2 • 0 127.93

,8448 1 14-3 -1 131.51

. 8408 1 12 • 8 •

.8328 1 14 • 4 • 0 135.33

.8249 7 14 -4 -2 138,05

.8212 3 12 -7 -5 13 9,43

.8138 1 14 • 5 • 1 142,3 6

24
Magnesium Aluminum Oxide (spinel), MgAljO^

Sample

The sample was furnished by H. R. Shell

of the Bureau of Mines, College Park,Md.

He used a carbon electrode furnace and

removed an excess of MgO with hot HCl

after crushing.

Color

Colorless

Optical data

Isotropic, N=1.718

Structure

Cubic, Fd3m (227), Z=8. The structure

was determined by Bragg [1915] and Nishikawa [1915]. Atomic parameters were re- fined by Bacon [1952], using neutron defraction.

Lattice constants

CL(A)

NBS, sample at 25 °C 8.0831

±.0001

Density

(calculated) 3.578 g/cm^ at 25° C.

Reference intensity

I/I

' , = 1.7 corundum

Additional patterns

1. PDF card 5-672[Swanson and Fuyat,1953]

0 Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) 7 hkl

4o66 35 111 19.02

2.858 40 220 31.27

2.437 100 311 3 6.84

n "DOC 2 . J J D 3 222 38.53

2 .020 65 400 44.83

1.650 9 422 55.64

1.5554 45 511 59.37

1.4289 55 440 65. 24

3 531 68.64

1.2780 3 620 74.13

1.2330 8 533 77.32

1.2187 1 622 78.40

lo 1666 5 444 82.64

1 loon 2 711 85.76

1.0802 5 642 90 . 97

1.0524 12 731 94. 10

1.0104 7 800 99.34

0.9527 2 822 107.90

o y J J 'i 8 751 111.22

.9274 1 662 112 .32

.9038 6 840 116.91

.8872 1 911 120 . 50

.8820 <1 842 121.69

. 8616 <1 664 126.76

.8474 8 931 130.74

.8249 17 844 138.07

.8123 <1 933 142.97

.7927 2 10»2'>0 152.70

.7814 11 951 160.65

References

Bacon, G.E. (1952). Acta Cryst. 5, 684.

Bragg, W.H. (1915). Nature 95, 561.

Nishikawa, S. (1915). Proc . Math. Phys

Soc, Tokyo, 8, 199.

Swanson, H.E.,and R.K. Fuyat (1953). Natl.

Bur. Std. U.S. Circ. 53 9,11, 35.

25
Magnesium Sulfite Hydrate, MgSOj-GH^O

Sample

The sample was formed by precipitation

when aqueous solutions of MgClg •6HgO and

Hg SO3 were mixed.

Color

Colorless

Optical data

Uniaxial (-) , No=1.51, Ne=1.46

Structure

Hexagonal, R3 (146), Z=3 . The structure

was determined by Klasens et al. [1935].

Lattice constants

a(A) C(A)

NBS, sample at 25 °C 8.8385 9.080

±.0004 ±.001

Density

(calculated) 1.723 g/cm^ at 25° C.

Reference intensity

I/I 1.6

Major impurities

0.001-0.01% each: Ca and Fe

0.01 -0.1 % each: Na

0 Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 "C

d (A) / hkl 2r'(o)

5 . 85 12 101 15.14

4 .416 0 0 Tin

3 .905 100 012 22.75

3 .524 4 021 25.25

3 .025 65 003 29.50

2.926 30 202 30.53

2.758 duc n oil

2.552 4 300 35.14

2.497 10 113 35 .94

2.439 30 122 36.82

2.208 2 220 40.83

2 . 17 8 4 ft X . 4 J 2.067 7 131 43 .75

1.952 10 024,303 46.49

1 . 924 12 312 47 .21

1 . 872 2 401 48.60

1 . 786 30 0 X • J- J. 1.767 1 015 51.70

1.764 1 042 51.77

1.725 2 321 53 .05

1 . 670 13 410 54.93

1 . 638 3

0 0 T c /I no 1.551 3 134 59.56

1.538 2 125 60.10

1 . 513 <1 006 61.19

1 . 510 1 051 61.33

1.473 <i CODO • HQUo

1.463 3 404,413 63.56

1.451 1 502 64.11

1.4315 3 116 65.11

1 . 3 892 4 3 24 67.35

1 0 3 7 84 3 422 67 .95

1.3591 <1 511 69.05

1.3160 2 152 71.65

1.3014 2 306 72.58

1.2789 3 107 74.07

1.2756 2 600 74.29

1.2484 2 226 76.20

1.2466 3 431 76.33

1.2254 5 520 77 .89

26
Magnesium Sulfite Hydrate, MgSOj-eH^O - continued

d (A) I hkl 2fU°)

1.2198 2 244 78.32

1.2125 2 342 78.88

1.1839 <1 217 81.18

1.1759 <1 514,603 81.85

J.1 . J.17m/ u J- <]_ D U J 9k')

1.1363 <1 523 85.36

1.1311 1 425 85.84

1.1216 2 416 86.75

1.1070 <1 137 88.19

J-1 . S.\J*-i 1 n^R_> 1 440

1.1007 1 434 88.82

1.0883 <1 208 90.11

1.0856 <1 351 90.40

1.0632 1 072 92.85

1.0566 <1 128 93 .60

1.0554 <1 336 93 .74

1.0434 <1 327 95.16

1.03 80 <1 164,443 95.82

1.0333 1 262 96.40

1.0138 <1 710 98.89

Additional patterns

1. PDF card 1-0473 [Hanawalt et al., 1938]

References

Klasens, H.A.,W.G. Perdok, and P. Terpstra

(1935). Rec. Trav. Chim. 44, 728.

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457
Manganese Chloride Hydrate, MnCl2-4H20

Sample

The sample was recrystallized from an aqueous solution at room temperature.

Color

Light pink

Optical data

Biaxial(+), Na=l=583, N0=1.6O8, Ny=1.667

2V is large.

Structure

Monoclinic, P2i /n (14), Z=4. The structure was determined by Zalkin et al.

[1964]

Lattice constants

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

NBS,

sample

at 25 °C 11.194 9.527 6.202 99.75

±.001 ±.002 ±.001 ±.01

Density

(calculated) 2.016 g/cm^ at 25° C.

Reference intensity

i/i_.,„= 1.0

0 Internal standard W, a = 3.16516 A

CuKci A = 1.54056 A; temp. 25 "C

d (A) / hkl ^ ( /

7 .23 4 110 12.24

5 . 52 40 200 16.04

5.15 8 Oil 17.22

5.00 13 101 17.74

4.943 100 111 17.93

4.766 25 210,020 18.60

4.429 75 111 20.03

4.371 25 120 20.30

4.064 20 211 21.85

3 .760 6 021 23 .64

3 .675 6 121 24.20

3,600 5 220 24.71

3.519 11 211 25.29

3 .450 5 121 25.80

3 .433 7 310 25.93

3.268 18 221 27.27

3 .218 11 311 27 . 70

3 .057 40 002 29,19

2.913 75 320,012 30.67

2.817 15 031 31.74

2.808 12 311 31.84

2.778 25 321 32.19

2.762 35 212 32.39

2.753 40 230 32,50

2.709 30 112 33 .04

2.595 45 231 34.54

2.589 20 411, I22 34,62

2 . 572 7 022 34.86

2 .499 17 321, 202 3 5.90

2 .485 20 312 36.12

2.435 10 231 36.89

2.403 9 330 37.40

2.3 87 9 420 37,66

2.343 12 421 38.38

2.328 8 140,331 38.65

2.299 4 411 39.15

2.265 7 322 39.77

2.212 9 222,132 40.75

2.198 15 501 41.03

2.185 6 240,412 41.29

28
Manganese Chloride Hydrate, MnCl2'4H20 - continued

d (A) I hkl

Z xft^ X^ o^ 141, 510 42.01 Additional nattprns

X^ ^1J X X1 AO 1 ft 1. PDF card 1-0362 [Hanawalt et al., 1938]

ITD

T T 0 A 0 1 J X^ , 4-ZX A 0 fin on AT 1 AA nfi 2.031 10 422 44 . 57

^ • VJ J. o 10 241 44 . 89

1 QQQ xo o T An A^ 1

A

1 . 979 25 3 22 45 „ 81

1 . 946 3 103 46 . 63

1.931 6 511 47 .01 References

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

± o y U 3 X / X X J A7 7 n (1938). Ind. Eng. Chem. Anal. Ed. 10,

1 QQP X^ 'iO X A 7 RQ 457

.

1 o otso T/1 0 AR 0 1 Zalkin, A., J. D. Forrester and D. H. Tem1 o o / X

oo

n o "5 u Z J/I R fiO 4tO . DZ pleton (1964). Inorg . Chem. 3, 529.

1.858 5 412 48.99

1.83 9 6 600,242 49.52

1.833 5 43 2 49.69

1.817 6 611 50.16

1.809 17 151 50.40

1.806 8 522,610 50.50

1.780 9 151 51.29

29

,1
Manganese Cobalt Oxide, MnCojO

Sample

MnCls and CoCls in a molar ratio of 1:2 were treated with HNO3 . The product was

dried, heated to 760 °C for one hour and

then heated overnight at 720 °C

.

Color

Opaque black

Structure

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

[Holgersson and Karlsson, 1929]

.

Lattice constants

a(A)

NBS, sample at 25 °C 8,269

±.001

Density

(calculated) 5.564 g/cm^ at 25° C.

Reference intensity

^ corundum ~ 1*3

Additional patterns

1. PDF card 1-1130 [Hanawalt et al., 1938]

0 Internal standard Ag, a = 4.08641 A

CuKa 1 X = 1.54056 A; temp. 25 °C

7 hkl 2e(^)

4.78 14 111 18.54

2.925 35 220 30.54

2.493 100 311 36.00

2 .388 10 222 37 . 64

2 . 067 20 400 43 .76

1 . 687 9 422 54.33

1. 5911 30 511 57.91

1.4613 35 440 63 . 62

1.3976 2 531 66 . 89

J- . J u / / 3 620 72 . 18

1 . 2610 6 533 75.30

1,2463 5 622 76.35

1. 193 5 2 444 80.3 9

1. 1579 1 711 83 .40

1.1047 3 642 88.42

1.0764 9 731 91.38

1.0336 3 800 96.35

0.9746 2 822 104.44

. 9550 5 751 107.52

References

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457.

Holgersson, S,, and A. Karlsson (1929). Z. anorg. u. allgem. Chem. 183, 384.

30
Potassium Aluminum Sulfate, KAKSO^)^

Sample

The sample was prepared by heating

KA1(S04)2 •12HgO at 700 °C for 15 hours.

Color

Colorless

Optical data

Uniaxial (-) , No=1.546, Ng=1.533

Structure Hexagonal, P321 (150), z=l, isostructural with many other dehydrated alums. The

structure was determined by Vegard and

Maurstad [1929]

.

Lattice constants

a(A) C(A)

NBS, sample at 25°C 4.7194 7.9833

±.0001 ±.0003

Density

(calculated) 2.7 84 g/cm^ at 25° C.

Reference intensity

^'^^corundum ~ 3 • 1

Additional patterns

1. PDF card 3-337, Dow Chemical Co., Midland, Michigan

Internal standard W, a = 3.16516 A

CuKoi ^ = 1.54056 A; temp. 25 "C

d (A) I hkl 20 (o)

7.986 25 001 11.07

4.088 4 100 21.72

3 .638 100 101 24.45

2.858 50 102 31.27

2.663 15 003 33 .63

2.361 25 110 38.08

2.264 8 111 39.78

2 .032 4 112 44.56

1.996 1 004 45.40

1.980 4 201 45.78

d (A) / hkl 2()

1.819 13 202 50.10

1.794 9 104 50.86

1.766 ^1 113 51.72

1.621 2 203 56.74

1. 597 <1 005 57 . 56

1.5448 1 210 59.82

1.5238 6 114 60.73

1.5170 7 211 61.03

1.4872 2 105 62.39

1 .4405 8 212 64 . 65

1.4279 4 204 65.29

1.3625 8 300 68.85

1.3358 1 213 70.43

1.3309 1 006 70.73

1 . 3224 3 115 71.25

1.2652 2 106 75.01

1.2580 1 205 75.51

1.2215 3 214 78.19

1„2127 2 303 78.87

1 o 1798 2 220 81 . 52

1.1591 1 116 83 .30

1.1222 3 311 86.69

lollSO 2 206 87 .39

1.1106 1 215 87.83

1 . 0985 <1 107 89 . 05

1.0904 3 312 89.89

1.0787 <1 223 91.14

1.0363 1 305 96.03

1.0267 1 117 97.22

1 .0156 1 224 98. 65

1.0134 1 401 98.95

1.0081 2 216 99.65

.9898 2 402 102,19

.9858 2 314 102.78

. 9694 <1 108 105 . 24

.9518 <1 306 108.06

.9489 1 225 108.53

.9312 1 321 111.62

.9190 <1 118 113 .89

.9129 2 322 115.09

.8967 <1 208 118.42

.8918 2 410 119.48

.8629 2 316 126.42

31

References

Vegard, L. and A. Krist. 69, 519.Maurstad (1929)
Potassium Barium Nicltel Nitrite, K2BaNi(N02)g

Sample

The sample was prepared from an aqueous

solution of Bads , NiCls and KNO3 ac- cording to the method given by Ferrari

and Colla [1931] .

Color

Medium yellow

Optical data

Isotropic, N=1.598

Structure

Cubic, Fm3m (225), Z=4, isostructura

1

with other hexanitrites [Ferrari and

Colla, 193 3]; structure of this group of

compounds was determined by van Driel

and Verweel [1936]

,

Lattice constants

a(A)

NBS, sample at 25 °C 10.797

±,001

Density

(calculated) 2,904 g/cm^ at 25° C.

Reference intensity

I/I , = 2.9

corundum

Additional patterns

1. Ferrari and Colla [1931]

References van Driel, M, , and H.J

Krist, 95, 308.

Ferrari, A., and C. Colla

ale accad. nazl. Lincei

Ferrari, A., and C, Colla

ale accad. nazl. Lincei

Verweel (1936) . Z

,

(1931) . Atti re- 14, 43 5,

(1933) , Atti re17, 3 90,

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

d (A)

6. 22

5.39

3 . 815

3 .254

2.699

2.477

2.414

2.203

2.078

1. 9080

1. 8247

1.7994

1. 7069

1. 6464

1.6277

1. 5580

1. 5114

1.4969

1.4423

1.4056

1.3492

1.3187

1.3094

1.2721

1.2470

1. 2387

1. 2072

1. 1851

1. 1782

1. 1507

1. 1316

1. 1018

1.0852

1.0796

1.0586

1.0439

1.0390

1.0069

1.0025

. 9858

. 9735

. 9542

.9433

. 9398

.9260

15

90

100

30

95

25

55

85

9 20

7 11

20

56

3

37 25

6

5

3

5

hkl

111

200

220

311

400

331

420

422

511

440

531

600

620

533

622

444

711

640

642

731

800

733

820

822

751

662

840

911

842

664

931

844

933

lO-O-O

10- 2-0

951

10-2-2

953

10-4-0

10- 4-2

11- 1-1

880

971

10-4-4

10-6-0

32
Potassium Calcium Nickel Nitrite, K2CaNi(N02)e

Sample

The sample was prepared from an aqueous

solution of CaCls , NiCla and KNOs ac- cording to the method given by Ferrari

and Colla [1931] .

Color

Medium yellow

Optical data

Isotropic, N=1.640

Structure

Cubic, Fm3m (225) , Z=4, structure determined by van Driel and Verweel [193 6],

isostructural with other hexanitrites

[Ferrari and Colla, 1933]

.

Lattice constants

a(A)

NBS, sample at 25 °C 10o361

±.001

Density

(calculated) 2.705 g/cm^ at 25° C.

Reference intensity

l/I , - 1.6

Additional patterns

1. PDF card 3-837 /(Michigan Alkali Co. Wyandotte, Michigan)

2o van Driel and Verweel [1936]

3. Ferrari and Colla [1931]

o Internal standard W, a - 3.16516 A

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

d (A) 1 nRl

5.98 6 111 14,80

5.18 40 200 17,12

3 .66 55 220 24 . 27

3.124 3 311 28,55

2 .993 30 222 29.83

2.591 100 400 34,59

2 .377 2 331 3 7.81

2.317 45 420 3 8.84

2.116 75 422 42.69

1.994 5 511 45 .44

1.83 3 18 440 49,71

1.752 3 531 52.17

1. 726 2 600 53 .01

1.638 15 620 56.09

1.495 2 444 62 .02

lo450 3 711 64.17

1.4366 3 640 64.85

1,3 847 25 642 67 . 60

1.3488 2 731 69.65

1.2950 5 800 73 .00

1.2659 2 733 74.96

1.2207 4 822 78.25

1„1964 2 751 80.16

1,1886 3 662 80.79

1.1584 5 840 83 ,36

lol310 2 842 85.85

lol045 6 664 88,44

1.0576 3 844 93 .49

1.0161 5 10 •2-0 98.59

References van Driel, M. , and H.J. Verweel (1936), Z. Krist. 95, 308.

Ferrari, A., and C, Colla (1931), Atti re- ale accad. nazl. Lincei 14, 435.

Ferrari, A., and C. Colla (1933), Atti re- ale accad. nazl, Lincei 17, 390.

33
Potassium Copper Chloride Hydrate (mitscherlichite), K2CuCl4'2H20

Sample

The sample was prepared by slow evaporation at room temperature of a 2:1 aque- ous solution of KCl and CuClg .

Color

Brilliant greenish blue

Optical data

Uniaxial (-)

,

Nn=1.638, Np=1.613

Structure

Tetragonal /mnm (136), Z=2, isostructural with (NH4 )g CUCI4 • 2H2 O and Rt^CuCl4

•2H30 [Hendricks and Dickinson, 1927].

The structure was refined by Chrobak

[1934] .

Lattice constants

a(A) C(A)

NBS, sample at 25°C 7 .454 7.909

±.001 ±.001

Density

(calculated) 2.416 g/cm^ at 25° C.

Reference intensity

^ corundum 1 • 8

Additional patterns

1. Chrobak [1934]

2. PDF card 1-1073 [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 2B(°)

5.42 70 101 16.34

5.27 7 110 16.81

3 . 96 002 9 9 AA

3 .73 5 200 9'^ R9

3 .335 ±.'-1 9 1 n 9fi ^ 7 1 \J / X

3 . 164 50 112 28. 18

3 .072 25 211 29.04

2.711 z w ^ J J . W X 2.635 inn Z9 90Z U 2.549 0 1 9 J D . Xo

2 .486 11 103 36.10

2.371 5 301 37.91

2 . 192 7 9 9 9 ^ X , X 3

2 .067 Q 91? 90 t J . / D

2 .024 44**** . 7/ DR

1. 999 Q J Z X 4 R '5 ft J . J J 1.977 25 004 45.86

1.864 17 223,400 48. 82

1. 807 5 303,410 50.46

i . 7 o3 3 411 51.82

1.701 2 214 53 .87

1.643 5 412 55.88

1.627 4 323 56.51

1.606 5 332 57.31

1.5814 25 224 58.30

1. 5476 3 105 59.70

PDF card 13-203

Hartung, 1959]

[Kleber and SteinikeReferences

Chrobak, L. (1934). Z. Krist. 88, 35.

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

(1938) o Ind. Eng. Chem. Anal. Ed. 10, 457.

Hendricks, S.B. and R.G. Dickinson (1927).

J. Am. Chem. Soc . 49, 2149.

Kleber, W. and U. Steinike-Hartung (1957)

Z. Krist. Ill, 213.

Major impurities

0.01 -0.1 % each: Si

34
Potassium Iron Cyanide, K3Fe(CN)g

Sample

The sample was obtained from City Chemical Corp, , New York, N,Y,

Color

Deep reddish orange

Optical data

Biaxial(+) N =1.561, Na=1.562, N =1.576,

CC p Y 2V is medium.

Structure

Monoclinic, P2i /c (14), Z = 4 [Gottfried

and Nagelschmidt, 1930]

,

Lattice constants

NBS,

sample

at 25°C

a(A) b(A) C(A) /3r>

13 .471

±.002

10.417

+ .001

8.402

±.001

90. 11

±.01

Density

(calculated) 1.855 g/cm^ at 25° C.

Reference intensity

I/I = 1.6

Polymorphism

K3Fe(CN)6 is reported to undergo a change in crystalline state at about

130 °K [Barros and Oosterhuis, 1970]

.

Additional patterns

1. PDF card 1-423 [Hanawalt et al.,1938]

Internal standard W, a = 3.16516 A

CuKai ^ = 1.54056 A; temp. 25 °C

d (A) / hkl

6 . 74 12 200 13 , 12

6. 54 3 Oil 13 ,53

5.90 2 111, 111 15,00

5.21 7 020 16,99

4.691 2 211,211 18.90

4 . 120 100 310, 220 21.55

4 .012 20 102, 102 22 . 14 3.742 3 112, 112 23 .76

3.367 7 212,400,+ 26.45

3 .205 5 031,410 27.81

3 . 178 4 122 , 122 28.05

3 .086 30 230 28. 91

3 .067 35 302 29.09

2.945

] 45 i 312, 222 30,32

2 . 938 f \ 312, 222 30,40

2 . 64

1

25 322 3 3 , 91

2 .625 20 402, 132 34, 14

2 . 605 15 040 34,40

2.448 1 141, 141 36.68

2.429 2 240, 123 36, 97

2 . 300 4 521,332,+ 3 9 . 14 2.265 4 502 39,76

2 . 215 7 512,042 40.70

2 . 183 9 142 41.32

2.097 10 432,432 43 . 10

2 . 077 14 522 , 104 ,

43 . 54

2.059 25 440,014 43.93

1.986 2 342, 342 45.65

1.938 <1 251,251 46.84

1.899 1 532 47. 85

1 . 885 1 630 48.25

1.870 7 224,314 48,65

1,828 1 433 , 541,+ 49,83

1.781 3 134,404 51.26

1,772 <1 450 51.54

1,756 1 343,414 52 .05

1,748 1 702 52.28

1.735 1 060, 234 52.70

1.7230 3 352, 160 53.11

1,7099 1 542 53.55

35
Potassium Iron Cyanide, K3Fe(CN)g - continued

d (A) ; hkl 20 C') 1,6812 6 260 54.54

1.6571 2 722 55.40

1,6341 2 514,452 56.25

1,6027 1 820 57,45

X , J 7 ^ o

•3 152 162 D / , OD

1.5616 <1 802,732 59.11

1,5429 1 460 59. 90

1,5341 1 552, 552 60. 28

1, 5107 1 362,362 61.31

X • D <J ^ _> 51.68

1,4893 <1 415 62,29

1,4694 8 624,444,+ 63,23

1,4514 2 742 64,11

1,4133 1 515, 750 65,05

i , *T ^ O / 902

1,3961 1 544, 912 66,97

i , 3 y iy 1 823 57 , 20

1,3790 1 562,435 57.91

1,3750 1 930 58. 14 1.3725 1 I 272 68.28

1.3597 1 ' 216,922 69.01

References

Barros, F.de S. and W.T. Oosterhuis (1970)

,

J. Phys. Chem. 3, 279.

Gottfried, C. and J.G, Nagelschmidt (1930)

Z. Krist. 73, 357.

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

(1938), Ind. Eng. Chem, Anal. Ed, 10, 457.
Potassium Iron Fluoride, KjFeF

Sample

The sample was prepared by adding a so- lution of FeCls in HF to a solution of

KF with an excess of HF.

Color

Colorless

Optical data

Isotropic, N

fine grained)

1.410, (sample was very

Structure

Cubic, Fm3m (225), Z=4, [Bode and Voss,

1957]-. Peacock [1957] found KaFeFs to be

tetragonal with a=8.59 and c=8.66. Our

sample showed no evidence of being noncubic .

Lattice constants

a(A)

NBS, sample at 25 °C 8.622

±.001

0 Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 "C

d (A) / hkl

4.98 111 X17/ « 7/ Q7 4.312 17 200 20.58

3 .048 100 220 29.28

2.598 3 311 34.50

2.490 8 222 36.04

2.155 AH ADD ft- J. OO

1.978 3 331 45.84

1.929 3 420 47.08

1.760 25 422 51.92

1.658 7 511 55.35

1.524 11 440 60.74

1 . 4b7 4 531 63 .82

1.437 3 600 64.84

1.364 5 620 68.78

1.3151 1 533 71.71

1.2446 3 444 76.47

1.2074 3 711 79.28

1.1519 4 642 83.93

Density

(calculated) 2.975 g/cm^ at 25° C.

Reference intensity

Additional patterns

1. PDF card 3-0589 [Dow Chemical Co.]

Midland, Mich.

References

Bode, H., and E. Voss (1957). Z. Anorg.

Allgem. Chem. 290, 1. Peacock, R. D. (1957). J, Chem. Soc. 1957,

4684.

37
Potassium Nitrite, KNO2

Sample

Reagent grade KNOs was obtained from Allied Chemical Co., Morristown, N.J. The

sample was maintained in a dry atmosphere .

Color

Colorless

Optical data

Uniaxial (-) Nq=1.466, Ne<1.400

Structure , Hexagonal, R3m (166), Z=3 [Chang, 1963],

[Tanisaki and Ishimatsu, 1965] . KNOs was earlier reported to be monoclinic [Ziegler, 1936].

Lattice constants

a (A) C(A)

NBS, sample at 25 °C 4.994 10.253

±.001 ±.001

Density

(calculated) 1.914 g/cm^ at 25° C.

Internal standard W, a = 3.16516 A

CuKoi A zz 1.54056 A; temp. 25 °C

li /A 1 T

I nKl

3 .98 4 101 22.31

3 .42 <1 003 26.07

1 nn m 9 Z D • -L^ 1 9 X X VJ

2.117 5 021 42.67

2.016 6 113 44.92

X1 • QQ9 Z/^Z A Z u z X . oD D z muxo /I Q no

z uu o _) J • D O

1.653 1 024 5 5.54

1.615 2 211 56.96

J- • D D / XzTOO^

c;q 9 q D 7 • Z 7 lo488 <1 205 62.35

X • 44X < X

"3 nn J UU b4 . bX

1.410 1 116 66.23

1<,387 <1 107 67.48

1.378 1 214 67.95

1.328 1 303 70.89

1.279 <1 125 74.07

1.229 <1 018 77. 61

1.213 <1 027 78.86

Polymorphism

KNO3 undergoes a phase transition at

70°C, above which it is cubic [Tanisaki

and Ishimatsu, 1965]

.

Additional patterns

1. PDF card 1-668 [Hanawalt et al.,1938]

2. Ziegler [1936]

References

Chang, Sh-C. (1963). Dissertation Abstr.

24, 1668.

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

(1938). Ind. Eng. Chem., Anal. Ed. 10,

457.

Tanisaki, S., and T. Ishimatsu (1965). J. Phys. Soc. Japan, 20, 1277.

Ziegler, G. E. (1936). Z. Krist. 94, 491.

38
Potassium Oxalate Hydrate, K2C204'H20

Sample

The sample was reagent grade material

recrystallized from aqueous solution.

Color

Colorless

Optical data

Biaxial(+) N(^ = 1.440, Np = 1.496, Ny=1.562,

2V is very large.

Structure

Monoclinic, A2/a (15), Z=4 [Hendricks,

193 5] . Two refinements of the structure

have been published [Chidambaram et al.,

1964] and [Pedersen, 1964]

.

Lattice constants

NBS,

sample

at 25 °C

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

10 . 684

±.001

6. 182

±.001

9.226

±.001

110.77

±.01

Density

(calculated) 2.148 g/cm^ at 25° C.

Reference intensity

corundum I/I . - 1.0

Additional patterns

1. PDF card 14-760 [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

5.024 20 Oil X1 7 f^A / , 4. 990 25 200 17.76

4. 916 30 111 18.03

4.316 20 002 20.56

4.160 5 111 21.34

4.048 25 202 21.94

3 . 980 4 211

3.225 10 211 27.64

3 .087 40 020,311 28.90

2.954 35 120 30 .23

2.807 100 202 31.85

2.749 25 113 T 9 2 .695 14 213 33 .21

2 . 628 5 220 34.09

2 .606 ^ 35 r 013 34.38

2.598 f

J

1 402 34.49

2.563 25 •? r>A Q Q J ^ . ^ o 2.546 10 311 35.22

2 .497 55 400 35.93

2.456 75 222 36.56

2 .447 bU 411 36.69

2.327 8 Jo, Ob

2.266 15 320 39.75

2 . 240 5 322 40.23

2 . 188 6 413 41.22

2.156 12 004 41.86

2.079 14 9 O 0 4J . bU

2 .026 20 404 44.69

2 .004 10 031,511 45.20

1.943 6 420 46.72

1.916 3 231 47.42

1.910 8 513 47 . 58

1. 891 2 402 48.08

1.845 2 224 49.35

1.83 5 4 124 49.64

1.833 9 322 49.71

1.809 10 231 50.40

1.793 5 324,313 50.90

1.780 5 602 51.27

1.769 8 024,215 51.61

1.750 1 522 52.23

39
Potassium Oxalate Hydrate, K2C204'H20 - continued

o d (A) 7 20(°)

1.744 3 315 52 ,43

1.738 6 115,511 52.61

1.697 4 233 53 .98

1.687 1 611 54.32

1.677 2 520 54 . 68

1.664 4 600 55.14

1.660 5 124 55.29

1.631 2 431 56.38

1. 6125 3 422 57 .07

1. 5706 5 524 58. 74

1. 5686 3 413,515 58.82

1.5554 2 115 59.37

1.5429 4 622 59.90

1. 5332 6 206,224 60.32

1.4971 2 233 ,406 61 . 93

1.4910 1 611 62.21

1.4644 4 142 63 .47

1.4538 5 711 63 .99

1.4435 2 242 64.50

1 .4266 1 522 65 . 36

1.4160 2 142 65 . 91

1.4043 5 404 66. 53

1.3961 3 342,602 66.97

1.3861 2 333,513 67.52

1.3745 5 235 68. 17

1.3507 2 606 69. 54

1.3364 2 631 70.39

1.3320 1 802 70.66

1.3274 2 442,435 70.94

1.3253 4 633 71.07

1. 2991 3 526, 804 72.73

1.2789 3 424,342 74.07

1.2749 3 811,433 74.34

1,2489 2 542, 800 76. 16

1.2374 2 626 77.00

References

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

(1938). Ind. Eng. Chem. Ana I.Ed. 10, 457.

Hendricks, S.B. (1935). Z. Krist. 91, 48.

Chidambaram, R.,A. Sequeira, and S.K. Sikka (1964). J. Chem. Phys . 41, 3616.

Pedersen, B.F. (1964). Acta Chem. Scand.

18, 1635.
Potassium Selenate, KjSeO

Sample

The sample was precipitated by adding

H2Se04 to KgCOg in solution.

Color

Colorless

Optical data

Biaxial(+) Na=1.535, Ng=1.539, Ny=1.545,

2V is large [Tutton, 1897] .

Structure O rtho rhombic , Pnam (62), Z=4 [Gattow,

1962], isostructural with pKaSO*. The

structure was refined by Kalman et al.

[1970] .

Lattice constants

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

NBS, sample 25 °C 1

.

654 10.468 5.996

±.001 ±.001 ±.001

Density

(calculated) 3.058 g/cm^ at 25° C.

Reference intensity

I/I 2.0

Additional patterns

1. PDF card 1-857 [Hanawalt et al.,1938]

Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 X

d (A)

5 . 23 4.320

4.304

3 .827

3 . 594

3 . 506

3 . 226

3.175

3 .091

3 .083

015

803

747

695

617

602

2 . 579

2 .477

2 .370

2 .362

2.301

2.289

2. 180

2 . 160

2 . 151

2.060

2.032

2.019

1. 976

1.955

1.914

1.910

1. 902

1.837

1.827

1.821

1.772

1. 744

1.735

1. 676

1780

30

5

<5

12

5 70

100

<5

7 <5

11

7

30

7 30

<5

<5

<5

<5

9

11

11

6

5

7

5 <5

9 11

6

hkl

}30 {

020

120

111

200

210

121

201

130

220

211

031, 002

131

221

112

040

022

230

310, 140

231

202

212

311, 141,+

13 2 240

222

330

241

150

051

232

151,400

312, 142

113

250

340

322

203

060

033

152

16. 94

20. 54

20 . 62

23 . 22

24.75

25.38

27.63

28.08

28.86

28. 94

29. 60

31.90

32 . 57

33 . 22

34.23

34 .44

34 .76

36. 24

37.94

38.07

39. 11

39.33

41.39

41.78

41.96

43 . 92

44. 55

44.85

45.88

46.40

47.47

47 . 57

47.78

49. 58

49.87

50.05

51. 53 52.42

52.73

54.73

41
Potassium Selenate , K2Se04 - continued

d (A) / hkl 9,-Y°;

1, 636 <5 161 56. 16

1.616 9 431 56.95

1.594 6 412 57 .80

1. 587 5 260 58.07

1 . 580 <- 5 ^ .J >j 58.34

1. 5657 5 252 58.94

1. 5623 7 351 59.08

1. 5600 6 342 59. 18

1.5561 5 313 , 143 59.34

z9fi1 O X

1.5076 9 062, 323 61.45

1.4991 7 004 61.84

1.4673 10 170, 243 63 .33

1.4638 7 432 63 . 50

071

1.4459 <5 053 64.3 8 1.4340 <5 333 64 . 98

1.4258 <5 171 65.40

1.4166 <5 124 65.88

OO . WD

1.4024 9 262 , 530 66. 63

1.3960 5 204 66. 98

1.3927 <5 270 67.16

1.3823 -5 403 67 . 73

1 riccici

-L . J 3 D D 9 7 1 1 Q

1.3551 <5 134 69. 28

1.3519 5 253 , 512. 69.47

1.3483 5 224,343 69 . 68

1. 3188 <5 172 71.47

1.3081 <5 080 72 . 15

1. 3006 <5 044 72 . 63

1. 2897 • 5 180,460+ 73 .35

References

Gattow, G. (1962). Acta Cryst., 15, 419.

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

(1938). Ind. Eng. Chem. Anal. Ed, 10, 457.

Kalman, A., J. S. Stephens, and D. W. J. Cruickshank (1970). Acta Cryst., B26,

1451.

Tutton, A.E.H. (1897). J. Chem. Soc . , 71,

846.
Potassium Sodium Aluminum Fluoride (elpasolite), K2NaAIF

Sample

Made by dissolving aluminum in HF, adding KsCOa and NaaCOa , drying, melting,

and annealing 72 hours at 650 °C.

Color

Colorless

Optical data

Isotropic, N=1.376 [Frondel , 1948]

Structure Cubic, Fm3m (225), Z=4, by analogy with

KsFeFs and other hexaf luorides . Helmholz

[1959] also obtained data consistent

with Fm3m using a synthetic sample of

K2NaAlFs in which a small amount of aluminum was replaced by iron. The natural

mineral elpasolite, KsNaAlFs , has been

reported to have space group Pa3 (205)

[Frondel, 1948] , [Menzer, 1932] . Steward

and Rooksby [1953] gave the space group

Pa3 (205) but their photographed pattern

as published does not show the extra

lines that would require Pa3

Lattice constants

a(A)

NBS, sample at 2 5 °C 8. 1220

±.0001

Density

(calculated) 3.002 g/cm^ at 25° C.

Reference intensity

Additional patterns

1. PDF card 8-70 [Frondel, 1948]

0 Internal standard W, a = 3.16516 A

CuKa, ^ = 1.54056 A; temp. 25 X

d (A) / hkl 2 ( I

4.687 20 111 18 .92

4.059 4 200 21 .88

Z • C500 100 220 31 .16

2.345 75 222 38 .35

2.030 90 400 44

1.864 4 331 48 . 82

1.817 1 420 50 .18

J. . D I) o 30 422 55 .35

1. 5633 6 333 59 .04

1.43 56 35 440 64 . Qnyu

1.3730 1 531 68 ,25

1.3539 1 600 69 35

12 620 73 72

1.2245 7 622 77 96

1.1722 8 444 82 lb

1. 1373 2 711 85 27

1.0854 11 642 90 42

2 731 93 54

1.0152 3 800 98 71

0,9924 <1 733 101

.9851 <1 820 102 88

.9572 4 822 107 16

• y J / O <1 751 110 45

.9318 1 662 111 52

.9081 7 840 116 nU4A

.8915 <1 911 119, 55

. 8862 <1 842 120, 74

.8659 4 664 125. 64

.8513 1 931 129. 59

.8289 6 844 136. 63

.8162 1 933 141. 32

.7964 8 10 •2-0 150. 57

References

Frondel, 0.(1948). Am. Mineralogist 33, 84.

Helmholz, L. (1959). J.Chem.Phys. 31, 172.

Menzer, G. (1932). Fortschr . Mineral . Krist

Petrog. 17, 43 9. Steward, E. G., and H. P. Rooksby (1953).

Acta Cryst. 6, 49.

I/I

43
Rubidium Selenate, Rb2SeO

Sample

The sample was precipitated by adding a solution of Rbj CO3 to one of HgSeO^.

Major impurities

0.01 -0.1 % each: Al, Ba, Cr, and Na

0,1 -1.0 % each: Mg

Color

Colorless

Optical data

Biaxial(+) ,N =1.535, Ng=l,539, N =1.545,

2V is large [Tutton, 1B97] .

Structure

Orthorhombic , Pnam (52), Z=4, isostructural with K, Cs, and Tl selenates and

with 3-KgS04 [Gattow, 1962]. The structure of K2Se04 was determined by Kalman

et al. [1970]

Lattice constants

NBS, sample at

25 °C

a(A) h(A) c(A)

1 .°il°> ±.001

10 . 820

±.001

6.174

±.001

Density

(calculated) 3.919 g/cm^ at 25° C.

Reference intensity

I/^' corundum ,=19-i- • ~f

References

Gattow, G. (1962). Acta Cryst, 15, 419,

Kalman, A,, J, S, Stephens, and D. W, J. Cruickshank (1970), Acta Cryst, B26,

1451,

Tutton, A,E,H, (1897), J. Chem. Soc. 71,

846.

Internal standard Ag, a - 4.08641 A

CuKai A= 1.54056 A; temp. 25 °C

0 d (A) / hkl

D ,H /. A n9n u z u i-O 0 J D 4,48 7 120 19.81

4,451 9 111 19,93

XD zUU 22.25

T '7 AO J. J. 9 1 n z XU 23,77

J 0 D Z D X 0 XZ X 24 , 53

3 o351 14 201 25o58

3 ,285 130 27,12

\

) zzU 9 9 n 27 . 74

5 90 9

^ 92 ^ oil ZXl 27 , 84

y Z no! U J 1 28 . 66

3 .088 60 002 28.89

2.902 2 131 30o76

q 0 9 1 Z Z X 31,37

9 "7 HA 1 9 U4U 33 , 10

Xb 230 33,46

2,584 25 310 34 o69

2„543 4 122 35,27

9 A 4 z J

36.59

Z.J 00 zU oil 0 1

37 .72

Z • J DO XJ 14

37 . 99

2.251 8 13 2 40.03

2.239 14 240 40.25

9 99 c: Z , ZZ3 J U 3zl, 222 40 . 50

Z 0 14 z 00 330 42,15

0 1 n tr Z , lU D 5 241 42 , 93

2,088 10 150 43 .29

2,042 2 051 44»32

9 n 9 "3 z , U z 0 XU 331, 232 44 .77

±U 400 45 .46

1 Q Q 0 1 , yoz 6 3 12 45 ,75

1. 962 1 410 4fi 9^^ 1,901 4 250 47,80

1,898 10 401 47,88

1.870 7 123,411 48.65

1.829 3 203 49.81

1.813 16 341,242 50.29

1.802 20 060,213 50.57

1.787 17 033 51.08

1,759 2 332,160 51.94

1,745 9 430, 133 52 .38

44
Rubidium Selenate, Rb2Se04 - continued

d (A) / hkl 2d(°)

1.730 7 152 52.88

1.692 4 161 54.16

1.680 7 431,350 54.59

1.675 8 402 54.74

J- • b D b

0

1.643 4 260 5 5.90

1.631 1 233 56.38

1.619 2 351,252 56.82

1.617 2 342 56.91

1 all J- . b J- -L i. J X J D / • X J

1.605 2 143 57.38

1,587 4 261 58.06

1.558 9 062 59.27

1.543 7 004 59.87

1 con QO con oU .44

1.520 6 432 60.91

1.500 2 071 61.81

1.491 1 053 62.20

1.487 1 521 62.42

1 . 4 D / 1

^ c n a'> "3/1 O J . J4

1.4503 12 361,262 64.16

1.4324 2 403 65.06

1.4204 1 531,413 65.68

1.3961 4 253 66.97

1 . 3 93 8

r-D

O >1 o b / . XU

1.3912 5 224 67.24

1.3745 8 540 68.17

1.3709 4 522 68.37

1.3618 2 172 68.89

1.3 529 X U oU act /in by . 4u

1.3414 1 541 70 .09

1.3370 5 234 70.36

1.3307 4 433 70.74

1.3070 3 461 72.22

1.303 6 5 / 2 . 44

1.2913 2 620 73 .24

1.2842 2 550,263 73 .71

1.2705 2 244 74.64

1.2656 1 443 74.98

1.2572 3 551 75.57

1.2527 3 513 75.89

1.2389 2 082 76.89

45
Silver Cyanide, AgCN

Sample

The sample was obtained from the reac- tion of solutions of KCN and AgNOg

.

Major impurities

0.001-0.01% each: Al, ca, Cr, Fe, Si.

0.01 -0,1 % each: Ba and Mg

.

Color

I Colorless

Optical data

' Uniaxial (+) , Nq=1.685, Ng=1.93 [Winchell and Winchell, 1964]

.

Structure

Hexagonal, R3m (160), Z=3 . Structure

proposed by Braekken [1929].

Lattice constants

a(A) C(A)

NBS, sample at 25 °C 6.0047 5 .2570

+.0004 ±.0005

Density

(calculated) 4.063 g/cm^ at 25° C.

Reference intensity

Polymorphism

A cubic form of AgCN, with AgBr in solid

solution, is reported by Natta and Vecchia [1933]

.

O Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

d (A) / hkl 20(°)

3 . 699 45 101 94 04

3 . 001 100 110 29.75

2.345 h« {

012 38.35

2.329 021 J o . o ^ 1.848

/ '

{

202 4Q Of; 1 . 841 211 49 .48

1.7528 4 003 52 . 14

1.7333 8 300 52.77

1.5745 3 122 58.58

1.5132 4 113 O J. . ^ 1 . 5008 4 220 fil 7 ft

1 . 3 908 2 131 67.26

1.2740 2 104 74.40

1.2645 2 312 75.06

1.2620 1 401 75.23

1.2321 2 303 77 .39

1. 1730 2 024 82 .09

1.1636 2 321 82 .90

1.1403 1 223 84.99

1. 1349 1 410 85.49

Additional patterns

1. PDF card 1-859 [Hanawalt et al.,1938]

References

Braekken, H. (1929). Kgl. Norske Vidensk.

Selskabs Forh . II 1929, 123.

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457

Natta, G., and O. Vecchia (1933). Gazz.

Chim. Ital. 63, 439.

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

Microscopic Characters of Artificial Inorganic Solid Substances" Academic Press

New York and London.

46
Silver Oxalate

Sample

The sample was obtained from the City

Chemical Corp., New York, N.Y.

Color

Colorless

Structure Monoclinic, P2i/n (14), Z=2, It was as- sumed to be isostructural with Na3C204

[Jeffrey and Parry, 1954]

NBS,

sample

at 25 °C

a(A} b(A) C(A) /3(°)

9,368

±.001

6.2039

±.0003

3 .4556

±.0003

97.63°

±.01

Density

(calculated) 5.065 g/cm^ at 25° C.

Reference intensity

^ corundum ~ ^

*

Additional patterns

1. PDF card 14-777 [Griffith, 1943]

References

Griffith, R.L. (1943) . j.chem.Phys. 11, 499.

Jeffrey, G.A,, and G.S, Parry (1954). J. Am. Chem, Soc. 76, 5283.

o Internal standard W, a = 3.16516 A

CuKaj A = 1.54056 A; temp. 25 °C

d(A) / hkl 2fi(°)

5.16 55 110 17.17

4.65 12 200 19.08

3 .363 13 101 26.48

3 . 102 35 020 28.76

2 .996 100 Oil 29. 80

2.957 4 111 30.20

2.760 85 111 32.41

2,664 5 211 33 .61

2.579 10 220 34.75

2 .464 20 301 36.43

d (A) / hkl 2-(^)

2 .395 8 211 37.52

2 .322 20 400 38.75

2 . 300 6 021 3 9. 14

2 . 280 25 121 39.49

2.187 10 121 41.25

2 , 158 17 301 41 , 83

2 . 018 19 130 44 . 88

1 . 949 14 411 46 . 57

1 . 930 25 321 47 .05

1. 889 1 230 48.13

1 , 859 5 420 48. 97

1. 771 30 321,031 51. 57

1 . 740 5 411 52 . 54

1 . 7 19 18 330 53 . 23

1.713 14 002 53 .43

1. 6932 2 231 54. 12

1. 6623 6 112 55.21

1. 6177 5 231 56 . 87

1. 5906 2 112 57 , 93

1. 5507 8 040 59,57

1. 5473 10 600 59,71

1 . 5410 10 202 , 312 59. 98

1 .4991 7 022 61. 84

1 ,4749 2 402 62 . 97

o O J . J. D

1,4566 4 431 63 . 85

1.4533 3 122 64.01

1.4449 9 611 64 .43

1.4086 3 141 66.30

1.3 847 13 312, 620 67.60

1.3634 2 431 68. 80

1.3318 3 422, 241 70.67

1 , 3 248 3 13 2 71. 10

1 . 3 144 7 611 71.75

1.3124 6 341 71. 88

1, 2971 4 710 72.86

1. 2897 4 440 73 .35

1 , 2600 4 341 75.37

1 , 2326 2 602 77.35

1,2298 2 150 77 . 56

1 . 2066 3 631 79.34

1. 1960 3 721 80.19

1 . 1851 1 701

1,1709 2 332 82 ,27

1.1666 4 051 82,64

1, 1513 4 350, 151 83 , 99

1. 1494 4 042 84,16
Sodium Chromium Oxide, NajCrO

Sample

The sample was prepared by heating

Na2Cr04 •4H3O at 600 °C for 60 hours.

Color

Brilliant yellow

Optical data

Biaxial (+) , N^= 1.765, Ny= 1.788, 2V is

large

Structure

Orthorhombic, Amam (63), Z=4. The structure was determined by Miller [1936];

the space group designation was corrected by Niggli [1954]

Lattice constants

NBS,

sample at 25 °C

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

7 . 1462

±.0004

9.2635

±.0004

5.8640

±.0003

Density

(calculated) 2.771 g/cm^ at 25° C.

Reference intensity

I/I 1.2

Additional patterns

1. PDF card 1-927 [Hanawalt et al.,193B]

References

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 845.

Miller, J.J. (1936). Z. Krist. 94, 131.

Niggli, A. (1954). Acta Cryst. 7, 776.

0 Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 °C

d (A) / hkl ^ ( /

4.96 20 Oil 17.88

4.64 4 020 19.12

4.073 111 9 1 sn 3.885 0 D 9 9 fi7 3.574 9A RQ

2.932 60 002 30.46

2.897 100 211 30.84

2 .733 / u UO X 2.553 XJ X J'i<^D . XZ19

2.477 \J £. £. 9^

2.342 4 122 38.41

2.317 3 040 38.83

2 . 203 An

2.171 X J ^ J J. Al ^fi ffrX . Do 2.119 00 A9 fi"?

2.035 19 222 44.46

1.944 12 240 46.68

1.848 A XXo AQ 97

1.795 XI) J J X OU • oX

1.787 ± 0 Ann O X • u 0

1.761 3 142 51.87

1.715 4 151 53.38

1. 686 Q0 1.681 D ft J. J. '^A 1=; 1.661 0 An R 97

1.651 11 033 55.63

1.6195 19 242 56.80

1. 6089 XJo D

c^7

/ • ZX91 1.5836 A / D X P 9 1 D 0 . ^ X 1.5438 / uou D y 00

1.5256 4 402 60.65

1.5090 3 160 61.39

1.4951 14 431 62.02

1.4661 7 004 63.39

1.4493 2 422 64.21

1.4453 1 342 64,41

1.4187 5 351 65.77

1.3718 5 124 68.32

1.3 664 4 062,520 68.63

1.3570 4 333 69.17

48
Sodium Chromium Oxide, Na2Cr04 - continued

/A \ a {A) JI nRl 20 (°) 1.3419 5 162 70„06

1.3215 2 153 71.31

1.3014 4 224 72.58

1.2762 2 262 74o25

J-1 . ^97/ J?7/ 2

1.2587 1 253 75.46

1.2385 1 044,522 76.92

1.213 2 7 433 78.83

1.2058 1 324 79.41

1 . 1912 1 600 80 . 58

1„1850 2 362 81.09

1.1705 5 244 82.31

1.1682 2 460 82.50

1.1577 2 611,080 83.42

1 . 1485 1 lis

1.1451 3 513 84.55

1.1432 2 180 84.72

1.1332 3 404 85.65

1.1112 1 551 87.77

1 . 1062 2 215 88 . 27

1.0963 1 035 89.28

1.0917 1 631 89.75

1.0849 2 462 90.47

1.0838 1 135 90.58

1 o 0769 1 082 . o o

1.0732 2 622 91.74

1.0650 2 182 92.65

1.06:^2 1 064 92.85

1.0478 2 273 94.64

1.0417 1 380 95.37

1.0189 1 264 98.23

1.0136 1 091 98.92

1.0110 1 613 99.27

1.0035 2 191 100.28

0.9962 2 642,335 101.29

49
Sodium Chromium Oxide Hydrate, Na2Cr04'4H20

Sample

The sample was obtained from J.T. Baker

Chemical Co., Phillipsburg , N.J. and was recrystallized from aqueous solution at room temperature.

Color

Brilliant yellow

Optical data. Biaxial (+) Na=1.564, Ng=1.568, Ny=1.590,

2V2=5° .

Structure

Monoclinic, P2i /c (14), [Geslin et al.,

1968] . Z is assumed to be 4.

Lattice constants

NBS,

sample

at 25 °C

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

6.199

±.001

11.183

+ .001

12.218

±.001

104.94

±.01

Density

(calculated) 1.899 g/cm' at 25° C.

Additional patterns

1. PDF card 1-334 [Hanawalt et al.,193B]

2. Geslin et al. [1968]

.

References

Geslin, M., M. Gaultier and G. Pannetier

(1968). Bull. Soc.Chim. France, 1968#3,939

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

(1938). Ind. Eng. Chem, Anal. Ed. 10, 457.

Internal standard Ag, a = 4.08641 A

CuKci A= 1.54056 A; temp. 25 °C

d (A) I hkl 2e(^)

8.12

5 . 99

5.91

5.60

5.29

6 11

20

8 45

Oil

100

002

020

111,110

10.89

14.78

14.97

15.82

16.74

5.224

5.055

4.878

4.467

4.088

7 80

5 100

13

012

021

102

112

121,120

16.96

17.53

18.17

19.86

21.72

3.712

3.666

3 . 569

3.555

3.216

10

12

30

40

55

013

121

113

031,112

023

23.95

24.26

24.93

25^03

27.72

3.170

3 . 162

3.122

3.113

2.995

2 .989

I 45 ( J 1 10

6

} 25 1

131

130

123

122

200

211

28. 13 28.20

28.57

28.65

29.81

29.87

2 . 963

2.895

2.865

2.855

50

20

20

25

13 2 212,210

114

014

30.14

30.86

31.19

31.31

2.795

2.719

2.712

2.658

2.647

3 14

16

17

11

040

041

221

211

133

32.00

32.91

33.00

33.68

33.83

2.641

2.614

2.535

2.529

2.468

8

5 11

94

132, 220,+

123

141, 140

042

223

33.92

34.27

35.38

35.47

36.38

2.458

2.426

2.412

2.3 83

2.359

4

8

8

34

221

142, 141

104

214,231

114

36.52

37.02

37.24

37.72

38.12

50
Sodium Chromium Oxide Hydrate, Na2Cr04-4H20 - continued

o r

i flKl ^t>( )

2.339 4 232 38.46

2.315 9 133,034 3 8.87

2.278 5 043 39.52

2.245 20 143 40.14

* ^ £. ~j J-1 9^ ^S AO Rf^

2.212 3 233 40.75

2.197 2 051 41.05

2.176 4 025 41.47

2.103 4 215 42.97

2 . 095 14

2.041 3 234 44.34

2.036 4 232,144 44.45

2.031

1 11 . J I 143, 106,+ 44.58

2.029 044, 135 44.62

2 . 026 12 1 3/1 q 1 9

2.022 3 311 44.79

1.994 4 035, 115 45.45

1.967 4 006 46.10

1.960 5 243 46.29

1. 939 7 015 Afi *i-D . RlOX

1.931 14 322,321 47.02

1.923 15 153 47.23

1.904 4 125 47.73

1.897 5 304 47.92

1 D"? c: X . C5 / O / o n /I 48 . 52

1.864 10 060,311 48.82

1.856 7 026,216,+ 49.03

1.838 9 244 49.56

1.803 11 045,332 50.58

1.784 10 153,226,+ 51.17

a (A) r/ uri

1.778 6 135, 160+ 51.33

1.762 3 333 51.85

1.737 12 312 52.64

1.724 4 117 53.08

1. 700 4 245 53 . 89

1.695 4 243 54.05

1.683 3 063,325 54.46

1.667 6 017, 127 55.04

1.656 5 341 55.43

<j- 1 \j 3 y -J

1.623 2 340,055 56.66

1.609 3 316,046 57. 19

1.595 5 335,227 57.75

1.582 7 071,260 58.28

X . ^ / 0 10 XO J , w 0^ _> 0 . J X

1.5619 2 326,246 59.10

1.5436 2 170,253,+ 59.87

1.5231 2 413 60.76

1.5186 2 172,171 60.96

1.4995 3 404 fi 1 R9

1.4910 3 353,336 62.21

1.4757 5 165,008,+ 62.93

1.4624 1 018,065 63 . 57

1.4493 1 424 64.21

1.4419 3 327 64.58

1.4344 1 228 64.96

1.4128 2 138 66.08

1.4058 4 265,346+ 66.45

1.3885 3 081 67.39

51
Sodium Hydrogen Sulfate Hydrate, NaHSO^-H^O

Sample

The material was from the Specialty

Chemicals Div . of Allied Chemical Corp.,

Morristown, N. J.

Color

Colorless

Optical data

Biaxial(-) Na=1.43, N3=1.46, Ny=1.48, 2V

is large.

Structure

Monoclinic, Aa(9),Z=4. The structure was determined by Pringle and Broadbent,

[1965] ,

Lattice constants

NBS , sample

at 25 °C

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

8. 213

±.001

1 . 812

+ .001

7 . 805

±.001

120.04°

±.01

Density

(calculated) 2.124 g/cm^ at 25° C.

Reference intensity

l/I , = 1.6 ' corundum

Additional patterns

1. PDF card 1-546 [Hanawalt et al,,1938]

Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 °C

d (A ) 1

I UK I 2^'(°)

5 , 18 19 ill 17, 12

5. 110 35 oil 17,34

3 . 909 5 020 22,73

3.633 30 211 24.48

3.557 100 111, 200 25,01

3.462 70 202 25.71

3 .422 55 120 26,02

3.378 18 002 26,36

2,759 20 122 32,42

2 . 629 15 220 34,08

2.591 2 222 34, 59

2.555 022 35,09

2 . 550 J 311 35, 16

2 . 509 6 211 35,76

2 .43 8 6 131 3 6.84

2.431 7 031 36. 95

2.421 11 113 37.11

2 .213 9 313 40.73

2 . 204 11 322 40,91

2 . 182 10 131 41,34

2, 164 6 013 41.71

2. 159 9 122 41.81

2 . 054 4 402 44.06

2 . 027 5 320 44,68

1, 999 5 202 45,32

1.951 2 204 46, 51

1,919 2 411 47.32

1, 893 4 311 48,03

1, 889 5 413 48, 13

1, 883 4 140 48,28

1 , 857 2 231 49 , 02

1. 83 9 4 113 49,53

1, 830 3 233 49.78

1. 818 10 422 50. 14

1. 780 6 222 51.29

1.778 3 400 51.34

1.745 2 224 52.40

1.731 4 404 52.80

1,727 5 333 52.97

1,711 4 240 53,52

52
Sodium Hydrogen Sulfate Hydrate, NaHSO^-H^O - continued

J hkl ^' { 1

1.703 6 033 53 .78

1.690 8 042,004 54.24

1.685 6 124 54.42

1.618 2 420 56.85

1 . 591 3 5 13 D / , yj

1.576 1 431, 342 58,51

1.561 2 331 59, 12

1. 550 2 024 59, 59

1.527 1 511 60. 58

1. 523 1 U5 1 bU , / /

1.5085 3 522 61,41

1,4803 1 322 62.71

1.4445 <1 115 64.45

1,4231 2 524 65. 54

1,4145 3 442 oD . yy

1,3967 1 242 66.94

1,3879 2 124 67.42

1,3800 3 244 67.86

1,3605 2 344 68.97

1 , 3487 3 by . OO

1,3455 2 251 69.85

1,3365 2 531,520 70.39

1,3315 2 015, 153 70.69

1,3255 1 431 71.06

1 , 3 146 1 440 , 3 13 7 1 . 74

1,2950 2 204 73 .00

1,2802 2 160, 13 5 73.98

1,2773 1 044 74.18

1,2724 1 206 74.51

1, 2643 <1 611 7 5.07

1.2531 1 422, 511 75.86

1.2351 <1 162 77 . 17 1.2294 <1 2 24 77.59

1.2266 1 77.80

1. 2227 1 535, 260 78. 10

1.2197 2 351 78,33

1.2114 <1 633 78,97

1 , 2054 1 115 79,44

1.1868 <1 333 80,94

1, 1758 1 526 81,86

1, 1701 1 362 82,34

1, 1632 <1 162 82.94

References

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

(1938). Ind. Eng. Chem, Anal. Ed. 10,457.

Pringle, G,E,, and T,A, Broadbent (1965).

Acta Cryst. 19, 426,
Sodium Iron Fluoride, Na.FeF

Sample

The sample was prepared by adding FeCls

solution to one containing NaF in HF

.

Color

Colorless

Optical data

Almost isotropic, lSP^1.41,very finely divided .

Structure

Monoclinic, Z=2 [Croft and Kestigian,

1968], Space group P2j /n (14), by analogy with the powder pattern of cryolite,

NasAlFg .

Lattice constants

NBS,

sample

at 25 °C

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

5,513

±,001

5,728

±,001

7,964

±,001

90,40

±,01

Density

(calculated) 3.154 g/cm^ at 25° C.

Reference intensity

I/I

' , = 0.4 corundum

Additional patterns

1. PDF card 1-0991 [Dow Chemical Co.,

Midland, Michigan]

2. PDF card 21-1125 [Croft and Kestigian

1968]

O Internal standard W, a = 3.16516 A

' CuKai A = 1.54056 A; temp, 25 "C

d(A) / hkl

4,65

4.54

4.52

3,98

3,56

75

}45 {

100

9

Oil

101

101

002, 110

111

19.07

19.52

19.62

22.34

24.98

3,55

2.864

2.819

2.806

2.756

8 35

} ^5 {

25

111

020

112

112

200

25.04

31.20

31.72

31.87

32.46

d (A) / hkl 20(o)

2 . 542 6 120 35.28

2 .484 20 210 36. 13

2 .424 25 121 37 .06

2 .398 15 103 37.47

2 , 384 1 r 103 37.70

2,376 } ^° { 211 37 .83

2,326 4 022 38.67

2 , 212 11 113 40.76

2,202 16 113 40.95

2 . 146 122 42 . 07

2 , 139 } { 122 42 . 21

2 . 115 4 212 42 .72

1. 987 85 220 45 .62

1.947 6 023 46.61

1. 929 6 221 47 . 07

1. 925 4 221 47 . 18

1. 857 3 031 49.00

1 . 838 7 123 49. 54

1.804 17 130 50.54

1. 792 10 301 50. 91

1. 780 222 51.28

1. 776 } 25 ( 114 51.40

1. 760 16 131, 131 51.91

1.750 5 310 52.22

1.722 2 032 53 . 16

1. 707 4 311 53 .65

1.643 30 I32, 132 55 .90

1 . 634 25 024 56.24

1.619 7 204 56,81

1. 606 45 312 57 .32

1. 598 25 312 57 . 54

1. 547 7 320 59 . 74

1 . 541 g 23

1

60 . 00

1.535 9 015 60.25

1. 519 5 321 60 . 93

1. 5163 7 J321^ J- f 303 J \J -J 61.06

1 . 4908 4 133 62 .22

1.4579 3 232 63 .79

1.4318 4 040 65.09

1.4096 11

_224, 041 66 . 25

1,4023 10 224 66.64

1,3859 3 140 67.53

1.3782 3 400,034 67.96

1.3657 2 141, 141 68.67

54

References

Croft, W.J,

Res. Bull,

and M. Kestigian

3, 571.

(1968), Mat.
Sodium Selenate, Na2SeO

Sample

The sample, obtained from K & K Laboratories, Inc., Plainview, N.Y. , was re- crystallized and dried at 50 °C.

Color

Colorless

Optical data

Biaxial(+), Ncj = 1.506, Np=1.520, Ny=1.534

2V is large.

Structure

Orthorhombic , Fddd (70), Z=8, isostructural with Na2S04 , form V (thenardite)

.

The structure was determined by NaraySzabo and Argay [1963] and refined by

Kalman and Cruickshank [1970].

Lattice constants

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

NBS , sample

at 25 °C 10.171 12.587 6. 1038

+ .001 ±.001 ±.0003

Density

(calculated) 3.212 g/cm^ at 25° C.

Reference intensity

Additional patterns

1. PDF card 1-272 [Hanawalt et al.,1938]

2. Naray-Szabo and Argay [1963]

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

d (A) / nkl

4. 831 100 111 18.35

3 .959 45 220 22 .44

3.273 70 131 27 . 22

3 . 150 45 040 28.31

2 . 884 90 311 30 . 98

2 .746 55 022 32 .58

2.618 5 202 34.22

2 . 543 1 400 35.26

2 . 42

1

; 25

[ 331 37 . 10

2 .418 222 37 . 15

2.012 8 242 45 .01

1. 97 8 10 440 45.83

1. 940 2 260 46 . 79

1. 918 35 351 47 . 37

1. 865 16 422 48 . 78

1. 801 2 133 50.63

1.753 2 531 52 . 13 1.728 30 062 , 313 52 . 95

1.700 1 171 53 . 87

1 . 659 2 442 55.33

1. 6370 5 620, 262 56. 14

1. 6104 12 333 57 . 15

1 . 5733 2 080 58. 63

1. 5635 5 153 59 . 03

1.5373 9 371 60 . 14

1.5258 3 004 60. 64

1.4816 8 602 62 . 65

1.4336 6 353 65 .00

1 .4295 8 462 , 513 65 . 21

1 . 423 7 5 224 65 . 51

1 , 4047 2 711 66.51

1.3729 6 044 68. 26

1.3606 1 533 68.96

1.3510 2 191 69.52

1.3482 4 282 69. 69

1.3396 13 731 70.20

1.3379 13 480 70.31

1.3360 11 173 70.42

1.3253 2 244 71.07

1.3184 7 660 71. 50

I/I

55
Sodium Selenate, Na2Se04 - continued

1 hkl Oh) / o 1

1.3152 1 571 II.IQ

1.3084 3 404 72,13

1.2814 1 AO A 73 .90

1.2647 2 391 75 .04

1. 2523 2 373 75 . 92

1. 2325 1 751 77 .36

1.2218 1 2 • 10 0 78. 17 1.2080 2 AAA 79.23

1.2065 2 115 79,35

1. 1993 2 264 79 , 92

1,1774 2 713 81,72

1.1637 3 0-10 2 82 . 89

1. 1537 1 oz Z 83 .77

1. 1450 2 193 84. 55

1 . 1440 2 315 84 . 65

1. 13 83 1 733 85.17

1. 1346 1 2-10 2 85.51

1.13 2 5 1 D y X 85,71

1.1181 3 1-11 1 87,09

1. 1162 4 624 87 , 27

1.1076 5 335 88. 13 1.0955 3 084 89.36

1,0920 3 155 89.72

1.0788 2 91,12

1,0741 1 931 91,63

1,0706 2 2 84 92 ,02

1,0678 2 3-11 1 92 ,34

1,0581 1 4-10 2 93 ,43

1,0491 1 0-12 0 94.49

1,0452 1 355 94,95

References

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457

Kalman, A. and D.W.J. Cruickshank (1970),

Acta Cryst. B26, 436,

Naray-Szabo, I. and Gy. Argay (1963). Acta

Chim, Hung. 39, 85.
Tin Sulfide (berndtite), beta, SnSj

Sample

The sample was prepared by heating NH4CI,

Sn amalgamated with Hg , and sulfur in excess until all the Hg was driven off.

The remaining material was recrystallized by sublimation within an almost closed tube

.

Major impurities

0.01 -0.1 % each: Al, Bi, Cd, Hg, and Pb

Color

Deep yellow brown

Structure

Hexagonal, P3ml (164), Z=l, isostructural with Cdig [Oftedal, 1928] .

Lattice constants

a(A) C(A)

NBS, sample at 25 °C 3 .6486 5.8992

±.0001 ±.0003

Density

(calculated) 3.854 g/cm' at 25° C.

Reference intensity

corundum ~ 4.6

Polymorphism

Moh [1969] found three additional lines

in the pattern of this phase and con- cluded that it was of lower symmetry. Above 692 °C SnSj appears in a different

crystal form (a). PDF card 21 -1231

[Guenter and Oswald, 1968] represents a polytype with c_ doubled which we did not

observe

.

References

Guenter, J.R. and H.R. Oswald (1968) . Naturwiss. 55, 177.

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457.

Moh, G.H. (1969). Neues Jahrb. Mineral.

Abhand. Ill, 227,

Oftedal, I. (1928), Z, Physik. Chem. (Leipzig) 134, 301.

0 Internal standard W, a = 3.16516 A

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

d (A) I hkl 20

5.89 100 001 15 .02

3 . 162 30 100 28 . 20

0 Q 1 ^ . -L 5 002 30 . 26

2 .784 55 101 3 2 .12

2.155 25 102 4

1

PP

1.9665 5 003 46 . 12

1. 8240 30 110 49 .96

1 "7/1 T 1 20 111 52 .45

1.6693 8 103 54 .96

1.5801 4 200 58 . J D

1. 5521 4 112 59 .51

1. 5263 8 201 60 .62

4 004 62 . 97

1.3928 5 202 67 . 15

1.3374 6 113 70 . J J

1.2314 2 203 77 .44

1. 1942 2 210 80 .33

1 1 "7 QQ 1 005 81 .51

1. 1705 5 211 82 .31

1. 1469 7 114 84 •5 o

. J

1. 1069 5 212 88 .20

1. 1050 5 105 88 .39

1 n "7 "7 p <1 204 91 .23 1.0534 4 300 93 .98

1.0370 2 301 95 . 94

1.0208 3 213 97 .98

0 . 9909 2 115 102 ,04

<1 006 103 . 15

.9454 1 205 109 .13 .9385 1 106 110 . 33

.9285 2 303 112 .12

.9121 2 220 115 .24

. yu Id 2 221 117 39

.8762 1 310 123 .06

.8715 <1 222 124 22

.8669 2 311 125 39

.8571 3 3 04 127 99

.8400 3 312 13 2 98

. 8393 3 215 133 21

Additional patterns

1. Oftedal [1928]

2. PDF card 1-1010 [Hanawalt et al,1938]

3. Moh [1969]

4. Guenter and Oswald [1968]

I/I
Vanadium, V

Sample

High-purity electrolytic vanadium crystals were obtained from the U.S. Bureau

of Mines. The sample shipped in argon

had the following Bureau of Mines analysis: aluminum 10 ppm

carbon 16

chromium <40

copper < 5 hydrogen 42

manganese 5 nickel 6 nitrogen 10

oxyg en 3 5 silicon 15

At NBS the crystals finer than 60 mesh were removed and annealed by R.M. Waterstrat for one minute at 1600 °C in a vacuum of 10"^ mm Hg using a thoria crucible. The sample was then mounted in

silicone grease for x-ray measurements.

Intensity values were obtained from fine

powder of unknown oxygen content.

Color

Metallic silver

Structure

Cubic, ImSm (229), Z=2 [Hull, 1922]

.

Lattice constants

a(A)

NBS, sample at 25 °C 3 .0274

±.0001

Density

(calculated) 6.097 g/cm^ at 25° C.

Reference intensity

I/I 2.4

o Internal standard W, a = 3.16516 A

CuKaj A = 1.54056 A; temp. 25 X

d (A) / hkl 20(0)

2.1411 100 110 42.17

1.5141 12 200 61.16

1,2363 19 211 77.08

1.0704 5 220 92.04

0.9575 8 310 107.12

.8739 3 222 123.63

.8091 11 321 144.37

Additional patterns

1. PDF card 1-1224, [Hanawalt et al., 19363

References

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

(1938). Ind. Eng. Chem. Anal. Ed. 10,457.

Hull, A.W. (1922). Phys. Rev. 20, 113.

58
Zinc Chromium Oxide, ZnCrjO

Sample

Equimolar amounts of ZnO and CrgOa were

mixed, pressed into pellets and heated

to 900 °C for two hours. The pellets were ground, and reheated to sharpen the

pattern.

Color

Light olive gray

Structure Cubic, Fd3m (227), Z=8, spinel type.

[ Passerini , 1929]

.

Lattice constants

a(A)

NBS , sample at 25 °C 8,3275

±.0001

Density

(calculated) 5.3 67 g/cm^ at 25° C.

Reference intensity

I/I

' , = 4.0 corundum

Additional patterns

1. PDF card 2 1-1476 [Kohlmuller and Omaly

1968]

.

2. PDF card 1-1123 [New Jersey Zinc Co.

New Palmerton, Pa.]

0 Internal standard Ag, a = 4.08641 A

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

d (A) hkl ^ ( /

4 . 807 6 111 18.44

2 . 947 45 220 30,30

2.511 100 311 35.73

2 .405 7 222 37 .36

o n o o 16 400 43 .41

1 . y±i 2 331 47,53

X. . byy

o

13 422 53 . 90

1.6025 35 511 57 ,46

1.4719 40 440 63.11

1 . 4Uo4 2 531 66.31

1 . 3 158 5 620 71.60

1 . z /U± 10 533 74. 67

1.2558 4 622 75.67

1.2023 3 444 79.68

1 '\ CCA 2 711 82.66

6 642 87.61

12 731 90 . 57 1.0409 5 800 95,46

.9814 4 822 103 ,42

. yblb 8 751 106.46

o c c o

. y D DZ 3 662 107 .49

.9310 3 840 111.66

. 8877 3 664 120.39

. 8730 7 931 123 .85

.8499 10 844 130,01

. 8370 2 933 133,93

.8165 3 10 •2-0 141.24

.8050 9 951 146.22

.8013 4 10- 2-

2

148.00

References

Kohlmuller, R.,and J. Omaly (1968). Bull.

Soc. Chim. France 1968, 4383.

Passerini, L, (1929) , Atti reale accad.

nazl, Lincei 9, 338,

59
Zinc Iron Oxide (franklinite), ZnFe.O

0 The sample was prepared by co-precipita- Internal standard Ag, a = 4,08641 A

tion of the hydroxides, followed by

heating at 600 °C for 17 hours and one , A = 1.54056 A; temp. 25 °C

hour at 800 °C. o d (A) I 2d(°)

Color

Medium brown

A O "7 O 4 . 8 / J

2 . 984

2.543

1 35

1 nn

111

220

J X X

18.19

29.92

? R 9fi 2 .436 c.o z9 z9 9z J O . OD

Optical data 0z • xu1 n Qy X1 7/ Ann A'iZ9 . HAO'l- Isotropic, N>2.00

J- . y J / <1 331 46.87

1.723 12 422 53 . 12 Structure 1.624 ^ X X Cubic, Fd3m (227), Z=8, spinel type. 1.491 35 440 62 . 20

[Posnjak, 1930]. X . ^ z / u 1 531 65.34

1.3348 4 620 70.49

X1

. 9Z R7o / 9Z 9 533 73.51

1.2721 4 622 7A R'^ 1.2184 2 AAA 7 R A?

; Lattice constants 1 1 R9n 711 Rl ?A

a(A) X1

e XZ1 9RnOU 5 642 86. 14

11 731 89.00

NBS, sample at 25 °C 8.4411

±.0002

1. 0553

0 . 9949

A2 Hnn

822

7fi 101 .47

6 751 104.42

.9684 2 662 105.39

. y'y- J y 2 840 109.38

.8999 1 664 117.73

.8848 5 931 121.04

Density .8616 8 844 126.77

(calculated) 5 . 324 g/cm^ at 25 C. .8277 4 10-2 -0 137 .08

Reference intensity .8159 6 951 141.48

I/I , -.3.8 ' corundum .8122 2 10 • 2 • 2 143.00

Additional patterns References

1. PDF card 1-1108 [Posnjak, 1930] Ferguson, R.B. (1962). Geol. Soc. Am. Mem.

2. PDF card 10-467 (natural mineral with 85, 193.

Mn""^ and Fe"^^ ) [Ferguson, 1962] Posnjak, E. (1930). Am. J. Sci. 19, 67.

60
Aluminum Chloride, AICI3

Structure

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

[1947] 

Lattice parameters

a=5.93±0.02, b=10 , 24±0 , 04 , c=6 . 17+0 . 02A ,

3=108° [ibid.]

Density

(calculated) 2.49 g/cm^

Thermal parameters

Isotropic, overallB = 2.0

Atomic positions

Those -used were the arrangement designated as the "ionic structure" [Ketelaar

et al. , 1947] 

Scattering factors

Al°, Cl° [3.3. lA]

Scale factor

(integrated intensities) 1.811

x 10^

Additional patterns

1. PDF card 1-1133 [Hanawalt et al.,1938]

2. Laschkarew [1930]

Calculated Pattern (Peak heights)

d(A) / hkl

A = 1.54056 4

ion 0 0 1 1 . 1 0 5.1? 1? 0 2 0 17.30

20 1 1 L) 17.94

12 -1 1 1 20.10

3.P6 r, 0 ? 1 23.04

3. 36 1 1 1 26.52

2.Q3 30 0 0 2 30.44

2.92 in 1 3 0 30.54

2.8" 1 -1 1 2 30,92

2. n? 31 2 0 0 31 .70

2.?r0 5l> -1 3 1 31 .94

2.U62 96 1 3 1 36.46

2.4145 Sn 0 2 36.72

2.207 1 -2 2 2 40.86

2.084 1 2 2 1 43.38

d (A) / hkl 26(^) A = I.54U56

A 1 . 956 1 0 0 3 4d . J 8 1 ,'^P9 P 0 4 2 47 .OB 1 . 922 11 1 3 2 47.26 1 .907 -2 0 3 47.66 1 .895 2 2 U 0 47.96 1 . 836 1 -3 1 2 49 ,60 1 . 787 I -2 2 3 51.08 1 . 777 10 2 0 2 + C 1 "ZD 51 . 1 .760 1 3 -1 3 3 51 .90

1.710 20 -3 3 1 53.54

1.707 20 0 6 0 .06 1 . 679 I 2 2 2

all to 54 , b2

1.647 o 3 3 0 55.78 1 .638 n -3 3 2 + 56. 10 1.517 2 1 3 3 61 .04 1 . 506 1 -2 0 4 61 • 54 1 . 4P4 3 3 3 1 62.52

1.475 3 0 6 2 62 . '-'6 1.471 -3 3; 3 63. 14 1 .467 4 0 0 4 53.34 1 . 460 3 2 6 0 f 63.68

1.420 1 -4 2 1 65.68

1.415 2 0 3 0 \> . y 4 1.410 4 4 0 0 66.22 1 .404 5 -1 3 4 66.54

1.400 8 -2 6 2 00 t f n 1 . 2 P 4 1 4 0 1 ^ 1 "7)1 7 J . / 4 1.272 1 -2 6 3 ' 4 , n 6 1 .231 3 2 6 2 77.43

1.223 1 -4 0 4 78. 10 1 . 174 1i 0 0 5 82.0 4 1.119 3 86,98

1.112 0 6 4 4- 87.64

1.108 o -3 3 5 4- 88,08 1 .089 1 2 6 3 90,00 1 n A7 2 4 6 0 ^0,26

1.084 -zJ 1 9 1 90 .60 1 n R ^ -5 3 3 90.70

1.081 2 -4 0 5 90 ,88

1.003 1 5 3 1 100.36

.995 1 -]

Q 3 101.40

.994 1 -4 6 4 101 .60

.988 i -6 0 2 10 2.42

.986 1 -3 9 1 102.74

.972 1 3 3 4 104.76

.967 1 0 6 5 105.60

.963 1 -3 3 6 106.22
Aluminum Chloride, AICI3 - continued

Calculated Pattern (Integrated)

d (A) /

^ = 1.54056 A

83 0 0 1 15. on 5.1? I'l 0 2 0 17.31

17 1 1 0 17. '^4 4.U1 1

-1 1 1 20.10

3. 86 0 1 23.0^

3.36 1 1 1 26.5?

2.93 29 0 0 2 30 . 44 2.92 1 3 0 30.59

2.P2 1 -2 0 1 30.61

2. A9 1 -1 1 2 30.9?

2.B2 30 2 0 0 31.70

2.00 57 -1 3 1 31 .95

2.462 100 1 3 1 36.47

2.i+'+5

4;? -2 0 2 36.72

2.207 1L -2 ? 2 40 . 86

2.084 2 2 1 43. 3Q

1 . 956 I 0 0 3 46. 3P

1.929 p 0 '4 2 47.07

1.9?5 1 5 0 47. 17

1.922 1

1 3 2 47.26

1.907 7 -2 0 3 47.66

1 .a°5 \ 2 4 0 47. '^6 1.B36 -3 1 2 49.61

1.7P7 1 -2 ? 3 51.07

1.777 1 P 2 0 2 51.37

1.771+ ? 1 5 1 51 .45

1.761 22 -1 3 3 51.89

1.710 ?c n.^ -3 3 1 53.53

1.707 J.1 Pc 0 5 0 53.66

1.703 1L 2 t\ 1 53.78

1.679 1 2 2 2 54.6?

1.647 3 3 0 55. 7«

1 .639 0 5 1 56. 07

1 . 638 -3 3 2 "^6.12 1.517 0 3 61.04

1.506 1 -2 0 4 61.53

1.484 3 3 3 1 62.5?

1.475 T, 0 5 2 62 . 9"^

1 .471 x1 -3 3 3 63. 1"^ 1.467 (1 0 Q (4 63. 35

1.460 3 2 6 0 63.68

1.459 ? -4 n 2 63.74

1.421 1 -4 2 1 65.67

1.415 3 2 0 3 65.94

1.410 5 4 0 0 66.23

1.404 6 -1 3 4 66.54

1.402 1 -1 7 1 66.68

1.400 9 -2 6 2 66.79

1.379 1 -3 5 2 67.89

1.284 1 4 0 1 73.74

d (A) /

A = 1.54056 A

1.272 p -2 6 3 74.56

1.234 1 I 3 4 77.24

1.231 s 2 2 77.47

p -4 Q 14 78.10

1.174 Q U K 82.04

1.119 ? 3 3 3 86.98

1.113 1 -5 3 1 87.61

1.112 p Q 4 87.64

1 1 n Q 1

1. ~4 D p 87.99

1.108 1 — q \ 88.07

1. 108 p -3 3 5 88. 10 1.089 ? 2 6 3 89.99

1.0 87 f, 0 90 .25

X . U 0 H 3 Q 90.61

1.083 3 -5 3 90.71

1.081 1 -4 0 5 QO .88

1 .033 ] 1 3 5 Q6.40

1 .026 1 n C.

j[ 97.3?

i • \j r c.

11 q p Q7 RP 1.019 1 — ^ z QB.21

1.003 P 5 3 1 10 0.36

.905 ? -1 9 3 101.40

.<^94 p -4 6 4 101 .6P

f5 D Q 11 -6 0 2

p -3 9 1 102.73

• 972 3 3 4 104.77

• 7 D / p 0 6 5 105. 60

.963 ? -3 3 6 106.2?

.923 1 5 3 2 1 1 3.20

.915 1 -1 Q 4 1 14.63

.913 1 -4 6 5 1 15.00

Reference

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457.

Ketelaar, J. A. A., C .H.MacGillavry, and P. A. Renes (1947). Rec. Trav . Chim. 66, 501.

Laschkarew, W.E. (1930). Z. Anorg. u. allgem. Chem. 193, 270,
Barium Oxide, BaO

Structure

Cubic, Fm3m (225), Z=4 [Gerlach, 1922]

Lattice parameters

a=5.5393A, (published value: a=5.539l2±

0,00013A) [Zollweg, 1955]

Density

(calculated) 5.992 g/cm^

I

I Thermal parameters

Overall temperature factor, 1.0

Scattering factors

Ba"^^ [Cromer and Waber, 1965]

O"^ [Suzuki, 1960]

Scale factor

[integrated intensities] 6.438 x 10*

Additional patterns

1. PDF 1-746 [Hanawalt et al., 1938]

Reference

Cromer, D.T. and J. T. Waber (1965) . Acta

Cryst. 18, 104.

Gerlach, W. (1922). Z. Physik 9, 184.

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

(1938). Ind. Eng. Chem. Anal. Ed. 10,457.

Suzuki, T. (1960). Acta Cryst. 13, 279.

Zollweg, R.J. (1955). Phys . Rev . 100 #2 , 67 1

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

3. 1^74 100 1 1 1 27. 88

2.7693 86 ? 0 0 32. 30

1 . P'iSS 1+) 2 ? 0 46. 32

1 .6704 32 3 1 1 54. 92

1.5909 1 't p ? 2 57

60

1.3R47 6 <+ 0 0 67. 60

1.2708 in 3 3 1 74. 62

1 .2387 1

U / D • o n 1.1307 H 4 2 2 B5. 88

1 .0650 6 5 1 1 + 92. 54

. 9792 4 4 0 103. 74

.936<+ 5 3 1 110. 70

.9232 4 4 2 f 113. 10

.•^75^ 6 2 0 123. 16

5 3 3 131

52

.8351 6 ? 2 134. 56

.7996 1 4 4 4 14"^. 90

Calculated Pattern (Integrated)

d (A) I hkl 2d(')

A = 1.54056 A

3. 19H1 ion 1 1 1 27.87

2.7697 2 0 0 32.30

1.9584 5B 2 2 0 46.3?

1.6702 43 3 1 1 54.93

1.5991 18 2 2 2 57.59

1 .3848 8 4 0 0 67.59

1.270H 16 3 3 1 74.62

1.2386 20 4 2 0 76.91

1 .1307 15 4 2 2 85.88

1.0660 Q 5 1 1 92.53

1.0660 3 3 3 3 92.53

.9792 5 4 4 0 103.74

.9363 14 5 3 1 110.71

.9232 2 6 0 0 113.10

.9232 10 4 4 2 113.10

.8758 10 6 2 0 123.16

.8447 8 5 3 3 131.53

.8351 11 6 2 2 134.56

.7995 5 4 4 4 148.9]
Beryllium, alpha, Be

Structure

Hexagonal, Z=2, isostructural with magnesium [McKeehan, 1922] . PGa/mmc (194)

[Neuberger, 1932]

Lattice parameters

a= 2,2859 ±,0002, c= 3 , 5844 ± , 0003 A , (published values: a=2,2858 ±.0002, c=3,5843

±,0003A) [McKay and Hill, 1963]

Density ' !.

' (calculated) 1,845 g/cm^ ]'/

Thermal parameters

Isotropic, overall B = 2.0

Polymorphism

A second hexagonal modification of beryllium exists. It has different alloying properties and a volume 29% larger

than the one described here [Sidhu and

Henry, 1950]

Scattering factors

Be° [3.3,lA]

Scale factor

(integrated intensities) 5,998

Additional patterns

1, PDF card 1-1291 [Hanawalt et al.,1938]

2, Jaeger and Zanstra [1933]

Reference

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457.

Jaeger, F.M. and J.E. Zanstra (1933 ) , Proc.

Acad, Sci, Amsterdam 36, 536,

McKay, K.J.H. and N.A. Hill(1963). J.Nucl.

Materials 8, 263.

McKeehan, L.W. (1922). Proc. Natl. Acad. Sci.

US 8, 270.

Neuberger, M.C.(1932). Z. Phys. Chem. Bl7,

285.

Sidhu, S.S. and CO. Henry(1950), J, Appl.

Phys. 21, 1036.

Calculated Pattern (Peak heights)

o d (A) I hkl

1.1795 30 1 0 0 45.80

1 .7925 25 0 0 2 50.90

1 . 733n 10 0 0 1 R? 7R

1.32S7 Q 1 0 2 70.86

1. 1(130 9 1 1 0 84.74

1 . 0230 0 1 n 3 97.70

.9898 1 2 0 0 102.20

.9636 '1 1 1 2 106.14

.gsf+i 6 7 n 1 107.68

.8961 1 0 0 ^ 118.54

.866t+ 1 2 0 2 125.50

.8163 1 1 0 141.32

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

1 .9797 21 1 0 0 45.80

1.7922 2 '3 0 0 2 50. PI 1.7329 100 1 0 1 52. 7R

1.3286 11 1 0 2 70.87

1 .1429 12 1 1 0 84.74

1.0229 12 1 0 3 17.70

. 9898 2 n 0 102.1"

.9637 14 1 1 2 106.13

. 9541 10 2 0 1 107.67

.8961 2 0 0 4 118.54

. 8665 3 2 0 2 125.50

.8164 7 1 0 4 141.31

1
Beryllium Lanthanum Oxide, 862^-^2^5

Structure

Monoclinic, C2/c (15), Z=4 [ Harris and

Yakel, 1968]

Lattice parameters

a= 7.5356 ± 0.0006, b= 7.3476 + 0.0017,

c= 7.4387 ± 0.00061, P= 91°33 ' ±1

' [ ibid .

]

Density

(calculated) 6.061 g/cm^ [ibid.]

Thermal parameters

Isotropic: La 0.414

Be 0.412

0(1) 0.564

0(2) 0.480

0(3) 0.404

0(4) 0.666

Scattering factors

La^'*' [Cromer and Waber, 1965] , corrected

for dispersion using Af'=2.6, Af =9,2

Be^* [Cromer and Waber]

O" [3.3.1A]

Scale factor

(integrated intensities) 11.38 x 10"*

Additional patterns

1. Weir and Van Valkenburg [I960].

Reference

Cromer, D.T. and J.T. Waber (1965) . Acta

Cryst. 18, 104.

Harris, L.A. and H.L. Yakel (1968). Acta

Cryst. B24, 672.

Weir, C.E. and A. Van Valkenburg [I960].

J. Res. Natl. Bur. Std. 64A, 105.

Calculated Pattern (Peak heights)

d(A) I hkl

A = 1.54056 A

5.?60 ? 1 1 0 16.84

t± 0 R c: (1 1i 1 7.767 101 2 0 0 23.60

3.717 54 0 0 2 23.92

3.675 73 0 2 0 24.20

3.292 21 n ? 1 27.06

3.064 3'^ -\ J 2 3.009 67 1 1 2 29.66

2.682 30 -? 0 2 33.38

_2.630 79 2 2 0 34. 06

2.612 70 0 2 2 + 34.30

2.494 24 -2 2 1 35,03

2.465 8 2 2 1 36.42

2.376 b 3 t 0 37.84

2.259 1 -1 1 3 39.83

2.227 1 1 1 1 3 + 40.48

p ? p n \ -J \ 4 U . D u 2.166 47 -? 2 2 41 .66

2.128 24 2 2 2 42.44

2. 054 5 n 2 3 44.01+ 2.026 1? -3 1 2 44.70

1 Q Q n C- ) 1 2 + 1.967 17 1 3 2 46.12

1.883 17 4 0 0 48.23

1.859 ? 0 fl 4 48.96

1.R37 8 n 4 0 49.56

1 . « ? 1 -p 2 3 n n fi rj ' 1 • u M- 1.7834 IS 0 4 1 51.18

1 . 7634 2'-) -1 1 4 51 .80

1 .7422 20 1 1 4 52.43

1.7379 I'' -3 1 3 52.62

1 7 n u q -1 tj 3 DO*^ 7 ti • ' 4

1 .6990 lU -4 0 2 + 53.92

1.6P3rt 8 3 1 3 54 . 10

1 .6903 6 1 3 3 54.22

1 .6057 4 -2 0 4 54.38

1 . 6 ' b 1

(lH- nu 54.72

1.6621 4 0 2 55.22

1.651n 7 2 4 0 55.62

1 .6467 'i 0 4 2 55.78

1 .6434 '3 -4 2 1 55.90

1.6263 4 4 2 1 56.54

1.6159 8 -2 4 1 56.94

1.6076 10 2 4 1 57.26

1 .5974 > -3 3 2 57.66

1.5745 S 3 2 58. 5B

1 .5420 -4 2 2 59. Q4

1.531P 1 -2 2 4 60.38

1.5154 6 -2 4 2 + 61.10

1.5021 ? 4 2 61 .70

65
Beryllium Lanthanum Oxide, 6621320^ - continued

d /A) J hkl 2ec)

X = 1.54056 A

1 . 4 R 2 7 -3 1 4 62.60

1.475a 3 0 4 3 + 62.92

1 ,4589 6 -1 3 4 63.74

1.4463 15 3 1 4 + 64 ,36

1.4431 Q -3 ^ 3 64.52

1.4 139 4 3 3 3 65.76

1.4147 3 1 5 1 65.98

1.4041 1 -4 2 3 66.54

1.3B1B 5 -2 (! 3 67.76

1.3665 1 ? (1 3 6B.62

1.3596 7 5 1 2 69,02

1 .3413 ? -4 n 4 + 70.10

1 ,3149 4 0 71 .72

1. 3067 1 0 U 4 72 . 24 l.?^90 -4 4 1 72.74

1 . ?Q07 4 4 1 73,28

1 .2877 5 -3 3 4 73.48

1,2841 5 3 0 73.72

1,2755 1 -3 1 5 74.30

1 ,2636 5 3 3 4 75. 12

1 .259a 5 5 3 1 + 75.38

1 .2582 4 -1 3 5 75.50

1.2553 S 5 0 0 75.70

1 .2492 6 -1 5 3 + 76. 14 1.2472 5 -4 H 2 + 76.26

1 .2439 r) 1 5 3 76.52

1 .2404 ? 0 0 6 76.78

1.2115 4 -1 1 6 78,96

1.2084 7 0 6 1 79,20

1.2049 4 5 3 2 79,48

1.2013 6 1 1 6 79,76

1 .1993 4 -6 0 2 79,92

1 .1961 2 3 5 2 80. IP

1 . 1880 3 6 2 0 80 . 84

1,1779 1 -6 2 1 81.63

1.1743 1 0 2 6 81 .98

1 .1710 5 -5 1 4 + 82.26

1 .1680 4 2 0 6 82.52

1 . 1 521 n -2 f, 1 83.92

1.1492 b 2 f, 1 + 84,18

1.1450 0 -3 3 5 84.56

1. 1412 a 5 I 4 + 84,90

1 .1402 6 -6 2 2 85.00

1.1371 3 1 5 4 35.28

1.1354 3 -3 5 3 85.44

1 .1290 1 5 3 3 86,04

1 .1230 4 3 5 3 + 86,62

1 .1129 1 2 2 6 87,60

1.1105 4 -3 1 6 87.84

1.1079 2 2 6 2 88.10

Calculated Pattern (Integrated)

0 d (A) I hkl ^ 0[ ) A = 7.54056 A

5.260 p 1 1 0 16.8'l 4. 256 4 1 1 1 20.85

3. 766 10'^ 2 0 0 23,60

3.718 52 0 0 2 23. Ql

3.674 75 0 2 0 24.21

3.294 23 0 2 1 27. 05

3.063 37 -1 1 2 29. 13

3.009 72 1 1 2 29.66

2.6R3 3 3 -2 0 2 33.37

2.630 37 2 2 0 34, 06

2.613 54 0 2 2 34.29

2.611 32 0 2 34,32

2. 494 27 -2 2 1 35.98

2,465 « 2 2 1 36.42

2. 376 ,q 3 1 0 37.8^

2,259 1 -1 1 3 39.88

2.228 6 -1 3 1 40.45

2.226 9 1 1 3 40.49

2.217 4 1 3 1 40.65

2. 166 bf^ -2 5 2 41 .65

2. 128 29 2 c 2 42.44

2.055 6 0 2 3 44.03

2.026 15 -3 1 2 44.70

1.981 9 -1 3 2 45.76

1 . 979 27 3 1 2 45.81

1 .966 21 1 3 2 46.12

1 .883 23 4 0 0 48,29

1 . 359 2 0 0 4 48,96

1 . 837 1

1

0 0 49.5'5 1.821 2 -2 2 3 50.05

1.7833 20 0 4 1 51.18

1.7632 35 -1 1 4 51.81

1 . 7533 1 3 3 0 52.12

1 . 7424 27 1 1 4 52.47

1 , 7376 1 -3 1 3 52.63

1,7045 6 -1 3 3 53.73

1,6993 5 3 3 1 53.91

1 . 6986 13 -4 0 2 53.93

1 . 6937 1 3 1 3 54.10

1 .6^03 6 1 3 3 54 .22

1 .6852 2 -2 0 4 54.40

1.6759 19 4 2 0 54.73

1.6620 3 4 0 2 55,22

1.6510 q 2 4 0 55,62

1 .6469 0 0 4 2 55.77

1.6434 4 -4 2 1 55.90

1.6265 5 4 2 1 56.53

1.6158 11 -2 4 1 56.94

1 .6077 13 2 4 1 57.25

1.5975 p -3 3 2 57.66
Beryllium Lanthanum Oxide, 6621320^ - continued

d(A) / hkl 2dC)

\ — 1 t^yinCA A A - / .DH-UDO /i

1 c 7 /I /I 7 3 0 2 S 8 • 5

1 C fi 1 u

1 • b4 1

0

1 C» 1 "7 1 . T 1 1 ft —0 (1 0 • 3 1.515ft & -2 4 2 61 .0^^ 1.5142 5 u ? 2 61. IS

1 c n 0 *t 4 p A

n i • u

"

1 . 4 R 2 6

1 0 i d .J

11 u4 0 <- • 0 u

1 . 4759 1I

11 nu COn 0 9 c • ^ 1.4758 n 4 3 62.9?

1 . 4589 a -1 3 4 63.74

1.4471 1 [I c^ii. r> *+ • ' ' L

1 . 446? 1 -\

.J I 4- A ti f=s

1 . 4443 3 3

£1 (1 ti A D 4- • H *D 1 . 4183 3 3 3 65.75

1.4146 P 1 s 1 65.^9

1.4041 1

-L — ti 2 O 0 • " 4-

1 .3817 '4 — P 4 7 7 7

1 . 3ft66 4

z n cS • D J 1 .3594 11 5 1 2 69.03

1.3424 P 1 5 2 70.0 4

1 . 0 '+ i J ~4 '-r 7 0 in

1 "Z 1 t; n 1 . 1 J(J U 7 1 70

1 "X 0 £1 1i n fi4 4 7 9 9 u; 1.2991 7 -4 1 72.73

1.2907 3 4 1 73.2"

1 n "7 "7 h4

1 0 Q 0 1L [) 7*^ 7P 1.2754 L _ -I 1 _> 7 "^1

4- • J

1 .2636 3 4 75.1?

1 .2599 :> -4 ? 4 75.38

1 n "7 1 . 2 '9 ' c. 11 7Ci Q

1 . 2582 ^ J. 3 D

7 R U 0

1 .2555 U b 0 0 75 • 69

1.2494 6 -1 5 3 76.12

1 .2487 3 1 3 5 76. 17

1 . 2474 -? 5

1 "7 C 07

1.2471 J H- 4 c

"7 0 Q 1.2438 6 1 5 3 1.2393 1 0 0 6 76. 86

1.2324 1 4 2 77.37

1 .2114 1 ] b

"7 Q Q 7 / D . r / 1.2083 0 b

11 79.21

1.2045 4

c: 3 2 79.51

1.2012 Q 1 ] 79 .77

1. 199i+ 4 -6 0 2 79.92

1.1954 t 3 5 2 80.24

1. 1880 5 6 2 0 80.84

1.1778 1 -6 2 1 81 .6t^ 1.1743 5 0 6 81 .98

1.1711 6 -5 1 4 82.26

d (A) / 0

/ ..J tUJ 0 '1

1 1 7 11 0 -4 4 3 ^2.2^-

1 1 7 Q 2 0 6 82 . 53

1 1 R 9 n i • i ^ c U

•7 -2 6 1 p 5 , Qp

1 .1504 1 -5 3 3 84.06

1 . 14 91 6 2 6 1 04.19

1 1 li Ll Q J -3 3 5 84.57

1 1 9 a i • i 4 £i 4-

')c ~ 1 5 4 84.7^

1

1 .

1 ti 1 9 i 4- i c; 1 5 1 4 84 . 9r^ 1.14 01 M -6 2 2 85. on

1 .1367 1 1 5 4 A5.32

^\ -3 5 3 85.44

1 . 129!'! p ) 3

•zD 86. 04

1 1 ? ^7 3 3 5 86 . 5^^ 1.1233 P 6 2 2 86.58

1. 1229 5 3 5 3 86.63

1 11^0 11 2 2 6 87 . 5"

1 1 1 n L . i 1 u h f 1 0 87 .33

1 1 n ft 7 1 2 6 2 88.0?

1 . 0979 2 0 6 3 89.11

1 .0979 -1 3 6 R9.11

1 n Q n 1 3 fa 89 . °r!

1 n A 7 c: 4 1 b QQ , 2 n

X . u 0 J c J. -4 4 4 9 0.65

1.0 822 1 -6 2 3 90.76

1.0676 3 -5 3 4 Q2.36

1 n (1

Q

1 • I. ' D 4 T 7 1 0 92.68

1 n R 7 ti i . U 0 ' 4- ~2 6 3

1 n ^> ti (

i • U J 4 4 -3 4 93.86

1.0^37 1 -6 0 4 93.94

1 . 0507 2 6 3 94.30

1 n ti ti Q 5 3 4 Q4 , QQ

1 n L 1 1 i . U 4- X 1 I0 5 4 '35.44

1 n T Q Q

2 5 5 1 95.71

1.0381 4 -1 5 5 95.81

1.0365 2 6 4 0 96.00

1 n T 9 7 6 1 5 5 Q6 . 4 7

1 n n 1 i • U 0 u i

1J 1 7 1 96.79

1 n P Q7 '4 -6 4 1 96 . '^'^ 1.0291 1 1 7 1 q6.92

1.0274 1 0 4 5 P7. 14

1 .0235 6 4 1 97. 64

1 . 0226 4 0 6 97 .74

1 • n 2 1 1 4 -3 3 6 97. 93

1.0190 5 -4 6 1 98.21

1.0164 4 7 1 2 98.55

1.0150 4 4 6 1 98.74

1.0129 2 -5 2 4 Q9.01

1.0072 1 5 5 2 99.77

1.0042 2 -6 4 2 100.17

1.0031 2 3 3 6 100.33

67
Calcium, Ca

Structure

Cubic, Fm3m (225), Z=4. The structure was determined by Hull [1921]

Lattice parameters

a = 5,5886 ± ,0002A, (published value:

a = 5.5884 ±.0002^) [Bernstein and Smith

1959]

,

Density

(calculated) 1.525 g/cm^

Thermal parameters

Isotropic, overall B=2,0

Scattering factors

Ca° [3.3.1A]

Scale factor

(integrated intensities) 0.9867 x 10*

Calculated Pattern (Peak heights)

d (A) / hkl 26(1 ^ A = 1.54056 A

3.2P&9 100 1 1 1 27.62

2.79'+5 2 0 0 32.00

1.975'+ 2 3 2 2 0 45. PO 1.6R51 23 3 1 1 54 . 40

1 .6133 6 0 2 57.04

1 . 3<^71 0 0 66. °2

1 .2820 6 ^ 3 1 73. Po

1 .2498 [T 4 2 0 + 76. 10

1 . If+OB 3 2 84 . P4

1 .0755 3 5 1 1 + 91 .48

. '^PRO 1

'+ 0 102.46

. 94t+6 ? 3 1 + 109.26

.Q31'* 1

t+ u 2 ill .58

.8336 1 6 2 0 + 121 .32

. B523 1 5 3 3 129.32

.f"t?5 I 6 2 132.20

. 7R25 7 1 1 + 159.63

Calculated Pattern (Integrated) H /A 1 1 hkl * o A = 1.54056 A

3.2266 10 0 1 1 1 2.7943 4H o

0 0 32.00

1 .9759 28 2 2 0 45. 8^1

1 . 6850 30 3 1 1 54.40

1.6133 3 2 2 2 57.04

1 . 3971 3 4 0 0 66. 92

1 .2821 9 3 3 1 73. B5

1.2497 4 4 ? 0 76.11

1 . 2497 4 0 2 4 76 . 1

1.1408 S 4 2 2 ^4 . ^4

1.0755 4 5 1 1 1 . 4 8 1.C75S 1 3 3 3 91 .48

.Q87P 1 4 4 0 102.46

. 9447 3 5 3 1

1 n Q O .9447 3 1 3 5 i U V • (CD

.9314 3 4 4 2 111.53

. hhod I n 2 5 J15r. X

1 • ^ rP .8836 1 6 2 0 121 .32

.8523 o 5 3 3 ] 29.33

.8425 2 6 2 132.20

. S066 1. 4 4 4 145.46

.7826 4 7 1 1 159.67

.7826 4 5 5 1 1 59.67

Additional patterns

1. PDF card 1-735 [Hanawalt et al.,1938]

2, Hull [1921]

Reference

Bernstein, B.T, and J.F. Smith (1959), Acta

Cryst. 12, 419.

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

(1938), Ind, Eng, Chem, Anal. Ed, 10, 457,

Hull, A.W. (1921). Phys. Rev, 17, 42.

68
Cesium Beryllium Fluoride, CsBeF

Structure

Orthorhombic, Pnma (62), Z=4 [ Steinfink

and Brunton, 1968]

Lattice parameters

a=4, 828±.002,b=6.004±.002,c=12.794±.003A

[ibid..]

Density

f calculated) 3.55 g/cm^ [ibid.]

Thermal parameters

Isotropic: Cs 2.62

F(l) 4.22

F(2) 4.39

Be 2 . 44

Polymorphism

Breusov , Novoselova, and Simanov [1958]

described three phases, specifying that

the beta phase occurred between 140 and

360 °C . The material being described

here was thought to be the beta form,

[Steinfink and Brunton , 1968]

Scattering factors

Be * , F~ [Cromer and Waber,1965]

Cs* [ibid.], corrected for dispersion by

Af'=-1.40 and Af"=7.75 [Cromer , 1965]

Scale factor

(integrated intensities) 7,513 x 10*

Additional patterns

1. PDF 17-323 (at 200 °C) . [Breusov and

Simanov , 1959]

References

Breusov, O.N., A.V. Novoselova, and Yu.P.

Simanov (1958). Dokl. Akad . Nauk. S.S.S.

R. 118, 935.

Breusov, O.N. and Yu. P. Simanov (1959).

Russ. J. Inorg. Chem, 4, 1190.

Cromer, D.T. (1965). Acta Cryst. 18, 17.

Cromer, D.T. and J.T. Waber (1965) . Acta

Cryst. 18, 104.

Steinfink, H. and G.D. Brunton (1968) . Acta

Cryst. B24, 807.

Calculated Pattern (Peak heights)

a (A)

rI nm

A = 1.54056 A

5.433 2'1 0 1 1 16.30

3. ftSU 37 1 0 2 23.06

3.610 inn 1 1 1 24.64

3.177 64 n 1 3 2^.60

3.243 1 1 2 27.48

3.197 30 0 0 4 27.88

3.0 02 17 n 2 0 pq , 71+ 2.R22 13 I 1 3 31 .66

2.667 4 1 f 4 33.58

2.414 16 2 n D 37.22

368 55 1 2 2 ^7.96

2. 2^9 1 2 n 2 39 .88

2.239 1 2 1 0 40.24

2.206 R 2 1 1 40.88

2. l'?9 4 n 2 4 41 .20

2. 132 3 n 0 6 42.36

2.116 27 1 1 5 42.70

2.101 o_ 2 c 3 43.02

1 .994 4 1 2 4 45.46

1 . 9P3 13 2 ) 3 45.72

1 . 97B 10 n 3 1 45. R4

1 . 951 ?> 1 n 6 4 6.52

1.927 in 2 fi 4 47.12

1 .P91 4 2 2 0 48.34

I.R29 5 1 3 1 49,80

1 . ft 1

R 0 3 3 50.32

1 . 748 n 7 '^P PR 1.738 P f) 2 6 52.60

1 .696 1 1 3 3 54.02

1 .635 6 1 2 5 56.20

1 .622 ? 2 2 4 56.72

1 . 598 2 2 Q 6 •- 1 .561 1 3 0 2 5q. 14 1.543 4 3 1 1 59.90

1.529 3 2 3 1 60.48

1.S18 o 1 0 8 60.98

1 . 501 0 n 0 " J. . f 0 1.499 4 1 3 5 61 .80

1 .461 I 3 1 3 63.66

1 .44q 4 2 3 3 64.22

1.416 3 2 1 7 65.90

1.411 2 2 2 6 66. ] 8 1.3^9 2 1 4 2 66. 84

1 .385 4 3 2 2 67.60

1.359 1 0 4 4 69.06

1. 355 ^ 1 2 8 69.30

1.350 > 0 3 7 69.60

1.333 1 > n B 70.58

1.330 3 1 1 9 70. RO

1 .329 3 3 1 5 70.86

69
Cesium Beryllium Fluoride, CsBeFj - continued

d (A) / hkl 26(^}

o \ = 1.54056 A

1 . 275 1 4 0 7 Ll 1.248 \ 3 3 1 7 A O O ^ b • c: 1.18 4 1 2 4 4 A 1 1 1.181 2 3 2 6 81 .42

1.178 3 2 3 7 + 81 .66

1.160 1 5 1 1,140 \ 4 1 3 84.98

1.129 1 4 0 4 86.02

1 . 126 1 3 3 5 + 86.30

1.060 1 1 5 5 + 93.16

1.058 1 2 2 1 0 + 03.46

1.049 1 3 1 9 94.50

.901 1 1 5 9 117.52

. 901 1 3 5 5 117.54

Calculated Pattern (Integrated)

c d (A) / hkl 2 60

A = 1.54056 A

5.435 24 0 1 1 16.29

3.854 35 1 0 2 23.06

3.610 100 1 1 1 2t.64

3.477 64 0 1 3 25.60

3.243 1 1 2 27.48

3. 199 32 0 0 4 27.87

3.002 18 0 2 0 29.74

2.821 14 1 1 3 31 .69

2.666 4 1 0 4 33.58

2.414 18 2 0 0 37.22

2.368 62 1 2 2 37.96

2.354 1 0 1 5 38.20

2.259 1 2 0 2 39.88

2.240 1 2 1 0 40.23

2.206 10 2 1 1 40 . 87

2.189 R 0 2 4 41.21

2. 132 3 0 0 6 42.35

2.116 31 1 1 5 42.70

2.101 1 2 0 3 43.02

1 . 994 4 1 2 4 45.46

1 .983 15 2 1 3 45.72

1.977 3 0 3 1 45.35

1.951 2 1 0 6 46.52

1.927 13 2 0 4 47. 13

1.881 5 2 2 0 48.34

1.830 7 1 3 1 49.79

1.812 10 0 3 3 50.32

1.748 6 0 1 7 52.28

1.738 2 0 2 6 52.60

1.696 1 1 3 3 54.0]

1.636 8 1 2 6 56.1°

1.622 4 2 2 4 56.72

1.599 1 0 0 8 57.59

d (A) / hkl 2d(°)

A = 1.54056 A

1.598 2 0 6 57.6"^

1 . 561 2 3 n 2 59. 15

1.543 5 3 1 1 59 . 0

Q

1 .530 4 ?

7 1X 60 .47

1.518 1 0 8 6 0.98

1.510 1 3 1 2 61.32

1.501 3 0 4 0 61.7^

1.499 1 3 5 1.460 ? 3 1 3 63 . 66

1.449 2 3 3 64.22

1.416 5 2 1 7 65.91

1.411 2 ? 6 66. 1°

1 . 3°9 3 1 4 2 66.83

1 . 385 5 3 2 2 67.60

1.359 0 0 4 4 69.07

1 .355 4 1 2 8 69.30

1 . 350 3 0 3 7 69.60

1.333 1 2 0 8 7'U.J" fl . S 9 1.330 3 1 1 9 1.329 3 3 1 5 7 0.87

1.297 1 3 2 4 72.^^9 1.279 1 0 0 1 0 74.04

1 . 275 ? 2 4 0 74.36

1.248 ] 3 3 1 76.21

1.190 1 1 4 6 80.71

1. 184 2 4 4 81.16

1.181 2 3 2 6 81.4?

1.178 1 4 1 1 81.65

1.178 3 2 3 7 81 . 67

1.177 1 0 2 10 R 1 . 7f^

1 . 160 2 1 5 1 83.17

1 . 156 1 0 5 3 83. 58

1.143 1 1 2 10 84 .70

1.14 0

1 4 1 3 1.130 1 2 0 1 0 ~ D . 91> J. 1.129 1 4 0 4 06.0?

1. 127 1 3 9

1 3 3 5 n 0 • J J 1 . 082 1 3 [4 2 1.067 1 1 4 3 1.061 1 3 2 8 93.09

1 . 060 2 1 5 5 93. 16

1 n R a [ 2 2 1 0 ox LLC

1 . 057 1 4 2 4 93. 57

1 .049 1 3 1 9 94.49

1.043 2 5 3 95.27

1.032 2 1 11 96.53

1.005 1 4 3 3 100.14

. 993 1 4 1 7 101.69

.984 1 1 2 12 103.09

.969 1

1 6 2 105.37

.960 1 3 5 1 106.76

70
Hydrogen Borate, beta, HBO2

Structure

Monoclinic, P2i /a (14) , Z = 12 [Zachariasen,

1963] .

Lattice parameters

a=7 . 122±.002,b=8.842±.002,c=6.77l±.002A,

3=93,25±.01° [ibid.]

Density

(calculated) 2.051 g/cm= [ibid.]

Thermal parameters

Isotropic:

^11

II

'ill

'iv

0.72

1.06

0.98

1.01

0.89

1.11

,VI

09

23

15

50

50

50

Polymorphism

There are two other polymorphs of HBOg . One form is orthorhombic [Tazaki, 1940]

,

and the other, cubic [Zachariasen, 1963]

PDF cards 9-15 and 15-403 appear to be

the orthorhombic form. PDF card 15-868

contains the pattern of the cubic form.

Scatteriag factors

H° , b"^ [McWeeny, 1951]

0° [Berghuis et al.,1955]

Scale factor

(integrated intensities) 1.116 x 10*

Reference

Berghuis, J., IJ. M. Haanapel, M. Potters,

B.O. Loopstra, C.H. MacGillavry , and A.

L. Veenendaal (1955). Acta Cryst. 8,478.

McWeeny, R. (1951). Acta Cryst. 13, 403.

Tazaki, H. (1940) . J. Sci. Hiroshima U.AlO,37.

Zachariasen, W.H. (1963). Acta Cryst. 16,

385.

Calculated Pattern (Peak heights)

W /A \ a (A) rI hkl 2dC) ^ A = 1.54056 A

6. 753 n 0 1 13.1 0 5. 54 2 I 1 1 0 15. 9B

D • . . n fi f 0 1 1 16.50

Li Q n 4 • J 1 U o o C.'i 1 1 -1 20.26

l±4- •1 QL

^ 1 n n 1 1 1 21.16

5 2 0 0 25.02

3.3?4 5 1 2 -1 26.80

9 Q 7 q 2 1 0 27.02

o ti 1 1

J. 0t i 1 2 1 27.50

D * c c fZ. 1 ft 2 0 — 1 27.65

3. 157 0 1 2 2 8 . 2 '4 3.071 100 2 c 1 2^n0 2

o 2 1 -1 29 .48

1 1 1 -2 30 . 34

? 1 1 c. 31 . 58

2. 723 7 1 3 0 32.85

2.701 10 0 3 1 33.14

O 1^ ft 1 0 n ? 2 33.34

1 1 1 2 -2 35.16

r • D 4 D 7 1 3 -

"^5.24

12 2 2 1 + 35.54

2 1 -2 37.04

£1 • O n O i 2 0 2 37 .72

1 2 1 2 39 . 1 2

o o O d 3 1 0 39 . 32

2.211 10 0 4 0 40.78

2.206 p 3 1 -1 40.88

o 1 Q n 1 f 2 2 -2 41.13

O 1 /I (1 1 3 -2 42.12

2.128 3 2 3 1 4 2.44

2.111 2 1 t+ 0 42.80

2.025 2 3 2 -1 44.72

o n n Q 1 R 1 n 0 3 + 45.12

1 • 953 6 1 2 -3 46 .32

1 2 3 -2 47.40

1.907 3 1 2 3 + 47.64

10 3 1 2 + 4^5. 24

1 3 2 -2 50.14

1 n n 3 3 -1 50.60

1 7 Q (I 2 (4 1 50.82

1 • 7'^1 3 0 3 3 50.96

1.778 2

t+ 0 0 + 51.36

1.762 1 3 3 1 51.84

1.717 1 3 3 + 53.32

1.711 3 1+ 1 -1 53.52

1.696 t+ 0 1 54.04

1.665 1 4 1 1 55. 10 1.658 3 1 5 1 55.36

1.652 3 3 1 -3 + 55.58

1.622 1

t+ 2 -1 56.70

71
Hydrogen Borate, beta, HBOj - continued

d (A) I hkl o A = 1.54056 A

1.617 g 56.90

1.612 4 0 -2 57. 10

1.SP7 1 1 1 4 57. 6S

1 .583 4 2 1 58. 22

1.538 4 0 2 60.12

1.524 1 2 4 60 .72

1 . U 52 4 2 2 64.06

1.448 ^ 5 -2 64 .26

1.415 2 2 4 65.96

1.3327 1 6 -2 70 .62

1.2913 3 5 2 73.24

1.2833 2 0 -5 73.44

1.2216 1 6 -3 78. 13

1.2185 3 5 -3 78.42

1.1708 1 7 -2 82.28

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

6.760

5.541

5. 370

4.421

4. 3"2

2'^

15

1 20

0

1n

0

1

0

1

12

.1

10

10 -1

13.0"

15. 9<^ 16. 4T

20.07

20,25

4. 1^5

3.555

3.325

3.209

3.241

37

55n

T

12

12

1

10

12

10 -1

0

1

21.16

25.03

26.7"

27.01

27.50

3.223

3. 157

3. 075

3.0^8

2.944

'13 ion

1

1

2

02

2

1

0

10

1

1

-1

2

1 -1-2

27.65

2f*. 24 29.01

29.47

30.33

2.830

2. 723

2.702

2.685

2.550

27 m

9

111

1

10

0

1

13

3

2

2

2

0

12 -2

31.58

32.87

33. 13

33.34

35. 16

2.545

2.525

2.522

2.426

2.303

1^

17

]

12

2

p2

3

2

0

10

-1

1 -2

-2

2

^5.24

35.5^

35.56

37.0:^ 37.7?

2. 301

2.289

2.211

2.205

2. 1"1

r

10

23

03

2

1

14

12

2

0

0 -1-2

39. 12 39.32

40. 7n

40. 8P

41.17

d (A) / hkl 2ec)

\ = 1.54056 A

1 3 -2 42.13

2.128 2 3 1 42.44

2.111 2 1 4 0 42.80

2.025 2 3 2 -1 44.72

2.00a 1 4 0 2 3 45.12

2.005 7 (| 1 45.18

1 • 05^3 7 1 2 -3 46.33

1.916 1 2 3 -2 47.40

1.908 2 1 -3 47.62

1.907 1 2 3 47.65

\ ,549 1 1 1 I 3 1 2 49.24

1 . 847 \ 3 0 4 9.30

1.H18 1 2 50.13

1.302 4

-XJ

7 _ 11 50.61

1.795 5 4

1

J. 50.83

1 .790 1 0 3 3 50.97

1.773 1 4 0 0 51.36

1.777 1 1 4 c. 51.33

1 7 0 1 . ' bed 1

-z-J

•7 11

c; 1 Q c, ^ 1 • ~

1 .718 2

11 3

X 53.20

1 • / 1 0

1i D

n 53.34

it'll 1 711 p 4 1 -1 53.52

1.696 2 4 0 1 54. 04

1.665 1 4 1 1 55. 10

1 A Q 1 5 1 55 • 37

1 ^. c: C) p 1 -3 55.59

1 • c:

1L 3 3 -2 55 .59

1.622 1 4 2 -1 56.70

1.617 1 3 4 0 56.91

1 f> 1 ^ 1 4 0 -2 57.11

1 SQ7 \

1

L

14. 57 . 63

1 n 4 2 1 53.23

P 4 0 2 60. 12

1 .524 P 1 2 4 60.72

1 a t). p 2 64.06

1 tl tl ft 1 • 4 4^ O 11 2

rJ _2 64.28

1 U 1 R 2 2 4 65.95

1.3327 1 1 6 -2 70.62

1.3112 1 2 5 -3 71.95

1

1 3 2 73.23

1 .2883 1 2 0 -5 73.44

1.2216 P 1 6 -3 73. IP 1.2186 1 3 -3 73.41

1. 1787 1 6 0 -1 81 .6.1 1. 1709 I 1 7 -2 32.27

1 .1267 1 0 0 6 86.26

1.0^83 1 4 1 -5 39.07
Magnesium Phosphate, alpha, Mg2P207

Structure

Monoclinic, P2i /c (14), [Calvo, 1967],

Z is assumed to be 4, not 2, as given by

Calvo[1967]

.

Lattice parameters

a=6.891±.005, b=8. 295±. 005 , c=9 . 072± . 005 A, 3=113. 0±.1° [ibid.]

Density

(calculated) 3.18 g/cm^ [ibid.]

Thermal parameters

Isotropic : Mg ( 1

)

0. 26

Mg (2) 0, 33

P (1) 0. 17

P (2) 0. 13

0_ (1) 0. 38

0^ (1)

0^^ (Ic)

O^^^(lt)

0 (2t)

0. 32

0. 37

0. 31

0.

0.0.

57

14

48

Atomic positions

The atomic parameters given by Calvo

[1967] are for a related non-primitive

space group setting B2i/c. Those parameters were converted by a matrix to the

corresponding values for P2i/c,to facilitate computer calculations.

Polymorphism

A high-temperature polymorph, P-MgsPsOy,

has the thortveitite structure. The

transition occurs at 68 °C.with apparent

coexistence of both ct and 3 phases over

an extended temperature interval .[ ibid .

]

Scattering factors

Mg""^ , P° , 0"^ [3.3.1A]

Scale factor

(integrated intensities) 2.543 x 10*

Additional patterns

1. PDF card 8-38 [Menary, African Explosives and Chemical Industries Ltd.,

Transvaal, South Africa]

Calculated Pattern (Peak heights)

d (A) / hkl

\ = 1.54056 A

1 1 0 0 13.78

5.09 3 -1 1 1 17.40

^ . o » — 1X nU 20.32

U 1 U Q X

1 ^o

nU 9 X1 .

u.^ nu 3 • B64- 1X 1

1i pc. p n n

3. Sit 3 1 1 1 ?3.1?

3.714 1 0 2 1 23.94

3 . 490 "7

.} _ 1J rr

1X r. J . - ' U a * c. 1. o

\\T 0

nu

n n 7 1innU u 1 2 2.944 1 0 2 2 30.34

2.R38 2 -1 1 3 31 .50

2.671 1 -p o

c. ]^ 33.52

2 .639 \ Q

1X 3 33 . 94

2.624 p 0 34 . 1 4 2.5M0 q 2 2 0 35.30

2.434 5 1 ?- 2 36.90

2. 174 1

1 3 41.50

2.100 \ \ -2 "Id ? + 4 3.04

2.074 p 1 n + 43 .60

2.0 40 \ -1 3 3 44. 38

2.016 -3 2 2 44 .92

2.012 \ n /i4

1X ti^ . n ?

1 . ft7"^ -X

) «

1

4 c. H o . " D

A . n u f.) n c: u A fin

1 .730 3 3 2 1 52. 8P

1 .707 S 1 2 + 53.64

L . n ^ ^

1

.L I 3

nu ma 1 p

1.1 .. (^m O ^ I. o

C- p d 55 .98

n

1

c:D

f^A IP

1.627 1 n 5 1 + 56.50

1.614 3 0 4 57.02

1.607 1

-L 5

n 4- 57.30

7 J

"20

1 mi 1 X . -J r X o XJ ?

~ ^ . " D 1.503 -> 2 0 4 + 61 .66

1.476 3 -4 3 2 + 62.92

1 Ll 7 1

-X} nu 4 D J . J 4

1 ti 1 7 y o

2 4

c,n n • nou D

1 • o O '

)

6 U 1.358 1 -J IX 5 6«. 12 1.353 0 2 4 3 69.38

1 "7 T D 1 ~5 1 4 + 70 .23

1 .335 o -5 1 1 + 70.50

1.325 4 -2 3 5 + 71.06

1.322 2 2 3 4 71.28

1.318 1 4 1 2 71 .54

1 .270 1 5 1 0 + 74 .68

1 .256 0 1 6 2 75.66

1.217 I 2 U 4 + 78.54
Magnesium Phosphate, alpha, Vig2P207 - continued

Calculated Pattern (Integrated)

d (A) I 2 B(°)

o A = 1.54056 A

6.43 3 1 0 0 13.77

5.09 6 -1 1 1 17.39

tl

•-f • o^ Ao Ao 7 — 1i

r\U o

c. on 4.175 4 f)

I.) o

c P 1 - P f^ U 1 U.7 35 o

r. u 3.R64 1 -1 1 2 23.00

3.B45 5 1 1 1 23.11

7 1 S - n c

11 O • 7 ^ 3 . 4 f^9 6 — 1

J. X PR R 1

_i • c J- o 1 n o

U u P 7 7 (i

3.008 72 -2 1 2 29.67

3.007 ion -1 2 2 29.6°

3.006 86 ]^ U p 29 • 70

2 . '^QB 1 \ 29 .78

4 i nu p Q An

2.943 1 n 2 2 30.35

4 -1 1 3 31. 40

P . 7 1 1X J)7"^0 . SJ -J

Ci • D JJ "

3

0

I .1 vJ . " 4 P A P c;

<c • D c J Q

11 J 4- . X 0 2.542 3 -1 3 1 35.28

2.540 1^ 2 2 0 35.31

o R ti n c • r» H u 4

1

J. 3 U D . O J 1 3 1 d

7 £1 On

<i • J 1

' J 1 n

3 c. 2.245 ? 2 1 40 . 14

2. 1B3 1 -1 1 4 41.33

0 1 7U 81 1

•I fi 1 fx Q

0 inn 22 — oc

-T oc

o n Q Q 9 c. 1 4 J> . U 0 2.0P8 1 0 0 4 43.30

2.074 5 3 1 0 43.60

o n 7 (1 1 4 UIt'K A 1 J • D 1 o n /I rj 2 1 3

"Z J 4 4.38

O fl 1 • U 1 b 4 3 p 2 44.93

2.013 1 0 4 1 45.01

1.974 1 -1 4 1 45.93

1 Q o n

1 ft 3

i1

1 O "7 6 ~ 1 4 2 48.56

1 . 866 4 -3 1 4 48.76

i . O O J 1 6 cl h 1.791 1 1 0 4 50.96

1.751 I -] 3 4 52.20

1.745 1 -4 0 2 52.38

1 .730 7 3 2 1 52. 8P

1.710 1 -1 4 3 53.56

1.708 5 -4 1 2 53.62

1.707 6 1 4 2 53.65

1.707 4 2 3 2 53.65

1.698 1 -3 3 3 53.95

d (A) /

A = 1.54056 A

1.693 3 3 3 0 54.12

1.660 1 3 0 2 55.2^

1.648 1 1 p -> 55.72

1 ^> U P » p

4 p J . / 1 1 .641 3

pc 2

~tJ 56. on

1 .637 5 0 1 5 56.13

1.628 2 3 1 2 56.47

1 .627 3

n

U

cr 1X 56.51

1 Ala 7 0 57.01

1.607 ? 0

n

U 57.30

1.606 5 1 5 0 57.31

1.574 22 -3 3 4 58. 5R

1.550 2 _ -I p

cD 59. 5'3

1 . SUP 1 4 pc 59.93

1 .542 1 U

rr p 59.95

1.542 4 3 2 2 59.96

1.504 1 -? 4 4 61.63

1.503 4 p 0

Ix 61.67

— fx "aJ

pc. AP • 9

1 .476 2 P

c

71 pc 62.94

1.471 7 0 4 4 63. 14 1.452 2 4 ) 1 64. in

1.413 5 2 2 66.07

1 Li n p 1 3 4

11 0 D • 0 ^ 1.395 1 1 2 3 67.02

1.391 I -5 0 2 67.27

1.383 6 0 6 0 67.72

1.364 1 0 6 1 68.77

1 trz Q 2 ~ 1 4 b n H • X 0 1.354 5 2 4 3 69.37

1.339 -5 1 4 70.26

1.338 2 -1 5 4 70.31

1.336 2 1 5

-t 70.42

1 T T

3 1 1 7 n R 1

/ U • ^ X 1.326 4 ~4 1 6 71.03

1.326 9 -2 3 6 71.06

1.320 1 2 3 4 71 .38

1.319 1 U ? D 71.43

1 . . J X 0

11 4 1 p 71.54

1.312 2 3 5 U 71.93

1.270 3 5 1 0 74.67

1.270 1 2 6 0 74.68

1.262 1 1 0 6 75.23

1.256 6 1 6 2 75.65

1.251 -1 1 7 76. 04

1.238 2 0 6 3 76.94

1.237 2 -2 2 7 77.04

1.218 2 -5 3 4 78.48

1.217 2 2 4 4 78.^^4

1 .208 1 -5 0 6 79.20

Reference

Calvo, C. (1967). Acta Cryst. 23, 289.
Manganese Vanadium Oxide, Mn^V^O^

Structvire

Monoclinic, C2/m (12), Z=2. The structure was determined by Dorm and Marinder

[1967]

.

Lattice parameters

a=6.710±.002,b=8.726±o002,c=4.970±.00lA,

0=103, 57±. 01° [ibid.]

Density

(calculated) 3.801 g/cm^

Thermal parameters

Isotropic [ibid.]

Scattering factors

Mn°, V°, 0-1 [3.3.1A]

Scale factor

(integrated intensities) 2.738 x 10*

Additional patterns

1. Brisi [1958]

Reference

Brisi, C. (1958) „ Ann, Chim. (Rome)48, 270

.

Dorm, E. and B. Marinder (1967). Acta

Chem. Scand. 21, 590.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

5. 17 1 1 0 16.96

t . H?8 1 0 0 1 18.36

t.362 6 0 p 0 20.34

3.935 o -1 1 1 22. 5R

3.P55 53 1 1 1 + 27.38

3.230 100 n 2 1 27.52

3 . 056 4 ') p 0

1i 29.20

2.655 1 1 1 3 0 33.72

2.612 1" 2 2 0 34.30

2.'+'t9 5 2 0 1 36.66

2.U2H 4 -1 3 1 37. 00 2.416 0 d 37.18

2.363 5 -1 1 2 37. Q6

2.239 9 1 3 1 40.24

2.20 5 4 -2 0 2 40.90

2. IRl 4 0 4 0 41 .36

2.136 1 2 1 42.28

2.119 15 -3 1 1 42.64

2.112 10 3 1 0 + 42.78

2.051 2 1 1 2 44.12

1.9T9 6 0 4 1 45.58

1.967 1 3 ~2 2 2 46.10

1.R06 1 -3 1 2 50.50

1.790 2 3 1 1 50.98

1 .776 4 ~2 4 1 51 .42

1.754 4 2 0 2 52. 10 1.747 3 ~3 3 1 52 . 34

1.742 5 3 3 0 52.50

1.708 IB 1 3 2 53.62

1.686 3 1 5 0 54.38

1.631 3 4 0 0 + 56. 3B

1.627 6 ? 2 2 56 .52

1.623 3 -1 5 1 56.66

1.619 1 0 4 2 56,82

1.610 1 0 0 3 57.16

1.601 1 -2 0 3 57.52

1 . 562 7 1 5 1 59.08

1 .559 16 -3 3 2 + 59.24

1 .550 7 -p 4 2 59.58

1.548 s 3 3 1 59,68

1.528 2 -4 0 2 60.54

1.503 2 -2 2 3 61.66

1.4634 3 1 1 3 63.52

1.4544 5 0 6 0 63.96

1.4503 3 -3 1 3 64. 16

1.4395 8 -1 3 3 64.70

1.4356 6 3 1 2 64.90

1.4235 3 -1 5 2 65.52

1.3722 3 4 2 1 68.30

1.3634 4 -3 5 1 68.80

75
Manganese Vanadium Oxide, Mn2V20y - continued

/ hkl

X = 1.54056 A

1 .3606 3 3 5 0 68.96

1.3255 1 2 0 3 + 71.06

1.3133 3 0 \ 71.82

c. 1.2560 2 ~5 1J

r>c 74.90

1.25<+5 1 -1+ 2 3 75.76

1.251ti 2

-1+ t+ 2 + 75.98

1.2306 1 -p n

U

14. 77.50

1 O ^ R J. • c ri O D -1 1X 77 A 1.2250 I u 77.92

1. 1996 1 -1 7 1 79.90

1.1902 1 5 3 0 80.66

1 . 1 BOO 1 1 81 .50

1X 0 r>

c. 1+

1 .1307 3 3 85.88

1.12t0 -> -3 s 3 86.52

1.117B 3 5 2 + 87.12

1.0934 \ -3 •7. 3 14. 89,58

1

1 . n O O c -J

(4. n Q

4- 1.0733 U- — 5

I 4- 91 .72

1.0719 1 -2 1+ 91.83

1.0687 1 -1+ 2 1+ 92,24

1.061+0 o fi 4- 92.76

1

J. ] J 14 ^ 0 • U D

1 . 0593 1 — f, p 93.30

1.051+9 6 0 +- 93.80

1 .0536 1 -1+ 2 93.96

1.031+1+ ? p 0 96.26

1.0323 -) -5 2 4- Oft "^P 1.0299 > 7 X1 96.82

1.0113 ? -1 5 1+ 99. 22

.9^73 5 3 2 102.56

.9B3P Tj X1 10 3.06

i — p Q 2 1 n Q R .9673 1 -2 2 5 105,55

. 9663 1 0 Q 5 4- 105.72

.9371 1 -] 3 5 110.56

.932R 1 -1+ 0 5 111.34

.9263 1 2 B 2

4- 112.52

.9129 ? -1+ 1 115.08

.9096 L -7 3 1

+- 11 5.74

.9013 1 -2 8 3 + 1 17.44

.8989 1 -7 1 3 117.94

Calculated Pattern (Integrated)

0 d (A) / hkl

0 iQ/o V

A = 1.54056 A

5.224 1^ 1 1 0 1 6.96

4.831 1 0 0 1 18.35

4 . 363 6 0 2 0 20 . 34

3.935 p -1 1 1 P? • 5r

3.261 t 2 0 0 97 . "^P

3.255 4 9 1 1 1 27.38

3.238 100 0 2 1 27.52

3.056 52 -2 0 1 pq . pn 2.657 12 1 3 0 33.71

p . ft 1 p 2

1

2 2 0

2.450 7 2 0 1 36.65

2.428 4 -1 3 1 37.00

2.416 3 0 0 2 37.19

2.369 6 -1 1 2 37.95

? • P3Q 1 0 1 3 1 ti n P ti

2.204 6 -2 0 2 40.91

2.181 5 0 4 0 41.35

2.136 1 2 2 1 tlO PR

^p . X

1 J1 n0 IB -3 1 1 tl 5 H c. • uD

p 1 1 1 0 2 2 *-» i< • ' ^ 2.110 7 3 1 0 42.83

2.051 3 1 1 2 44. 13

X • " 0 Cj 7 0 4 1 45.59

1 . 967 17 -2 2 2 46 .10

1X •. R0 nI ' ft0 ] -3 1 2 c;n .50

1.790 3 3 1 1 50. 9P

1 .776 5 -2 4 1 51.42

1 . 754 5 2 0 2 52.0°

1.746 ^ -3 3 1 52.35

3 3 0

1.703 1 3 2 53.6?

1 .r^Bb 4 1 5 0

I. • n J X 1 4 0 0

1 A P Q 1 P 4 1

1 9 Q 1 • D ci O 3 p 2 2

1 .623 1 -1 5 1 56.6''- 1.619 1 0 4 2 56.8?

X1 ..

ftn X1 nu

? n 0 3 57.15

1 ft 0 1 X . 0 V ' X p -p 0 3 57.5^

1 . o 0 J g 1 5 1

c^Q n

7

^ ^ . U r

1 .558 12 -3 3 2 59.24

1 .558 7 -4 2 1 59.25

1.551 p -2 4 p 59. 5P

1.548 ft

•7 3 1 59.68

1.528 3 -4 0 2 60.54

1 .503 4 -2 2 3 61.67

1 .4635 5 1 1 3 63.52

1 . 4543 7 0 6 0 63.96

1.4491 P -3 1 3 64.22

1 .4395 11 -1 3 3 64.70

76
Manganese Vanadium Oxide, Mn^VjO^ - continued

0 ^ /A \ a (A) rI hkl 2(9r^

A = 1.54056 A

1 • 3 5 .3 3 3 1 2 64 . 91

1 » 4236 5 -1 5 2 65.51

1.3723 5 4 ? 1 68.20

1.3633 5 -3 5 1 68.81

1 . 3610 3 3 5 0 68.94

J. . sj c J o ? 0 3 71.04

1.3251 1 -4 4 1 71.08

1.3132 5 -2 6 1 71.83

1.2685 2 2 2 3 74 .78

1 . 2667 ? -5 1 2 74 .90

X . ^ J -4 ? 3 75 . 77

1.2515 ?. -4 4 2 75.97

1.2506 1 2 6 1 76.04

1.2306 2 -2 0 4 77. 5n 1.2235 - 3 -1 1 4 77.66

1 . 224-R 1 4 0 2 77.94

1.20 51 1 4 4 1 79. 46

1.1995 2 -1 7 1 79.90

1. 1903 3 5 0 80 .6S

1 . IBOl 5 1 1 81.49

1 . 1 6 4 n P 0 ? 4 82 . 86

1.1308 4 1 5 3 85.80

1.1241 -3 5 3 86.51

1 .1196 1 2 6 2 86.94

1.1183 2 -6 0 1 87. 07

1.11 7a i). 3 2 87. 14

1 . 0933 -3 3 4 89.58

1.0854 3 4 6 0 q0,42

1.0851 3 3 3 3 90.45

1 . 0733 Q -5 3 3 f^l .72

2 7 2 91.73

1.0718 -2 4 4 91.89

1.0685 ? -4 2 4 92. 2"^ 1.0640 4 0 8 1 92.77

1 . 0634 1 -5 5 1 q2 . 33

1.0619 1 1 3 4 ci3,00

1 .059? -6 ? 2 ^3. 31

1.0549 1 2 0 4 P3.81

1.0549 6 2 0 f?3.8j

1 .0535 1 -4 6 2 03.97

1 . 0344 3 2 8 0 P6.2 6

1 .0 330 1. -3 7 2 96.4^

1 • 0323 3 -5 5 2 96.5?

1.0300 2 3 7 1 a6.81

1.0113 3 -1 5 4 09.22

1.0059 1 -5 1 4 99.96

.9961 1 -1 7 3 101.31

.987? 4 5 3 2 1 02.57

.9838 3 5 5 1 1,03.07

.9776 2 -2 S 2 103.98

d (A) / hkl 2ec')

A = 1.54056 A

. 967?) o -2 2 5 105.56

. 9663 o 0 0 5 105.72

.9657 1 -3 1 5 105.82

.9394 -2 6 4 110.16

.9373 1 -1 3 5 110.54

.9326 2 -4 Q 5 111.34

. 9265 1 7 1 0 1 12.47

.9263 1 2 8 2 112.5?

.9152 1 3 3 4 1 14.63

.9143 1 6 0 2 114.80

.9129 3 -4 8 1 1 15.08

.9096 ? -7 3 1 115.73

.9092 1 5 1 3 115.8?

.9014 ? -2 R 3 117.42

.9013 1 5 7 0 117. 45

.9006 1 -7 3 2 1 17.5P

.8989 1 -7 1 3 117. 95

77
Methanesulfonanilide, CgH5-NH-S02CH3

Structure

Monoclinic, P2i /c (14), Z=4 [Klug,1968]

Lattice parameters

a=9. 203±.007,b=8.217±.005,c=ll,026±.006A

3=103. 71°±, 06° [ibid.]

Density

(calculated) 1.41 g/cm^ [ibid.]

Thermal parameters

Isotropic: H(12) through H(20) [ibid.]

S (1) 3 00

0(2) 4 17

0(3) 4 38

N(4) 3 29

C(5) 4 58

C(6) 2 93

C(7) 3 98

C(8) 4 48

C(9) 4 52

C(10) 4 66

C(ll) 3 91

Scattering factors

0° [ 3 . 3 . lA]

C° [Berghuis et al.,l955]

S° [Dawson, 1960]

H° [Stewart et al. , 1965]

Scale factor

(Integrated intensities) 2.385 x 10*

Reference

Berghuis, J., IJ. M. Haanapel, M. Potters,

B.O. Loopstra, C.H. MacGillavry , and A.

L. Veenendaal (1955). Acta Cryst. 8,478.

Dawson, B. (1960). Acta Cryst. 13, 403.

Klug, H.P. (1968). Acta Cryst. B24, 792.

Stewart, R.F., E.R.Davidson, and W.T.Simpson (1965). J. Chem. Phys . 42, 3175.

Calculated Pattern (Peak heights)

d (A) / hkl ' ' o A = 1.54056 A

fl . 93 1

1

L 0 U '^

. 90

6. 21 n 1 1 13.58

6.05 52 1 1 0 14.64

5.67 4 -1 1 1 15.62

5.36 ion 0 0 2 16.54

o . 1 bo 4'5 (

OC 17.16

(+.91+0 5 1 1 1 17.94

'+.'+85 26 0 1 2 1^.78

(+.1+71 29 ? n 0 19.84

4.371 99 -1 1 2 20.30

4 . 1 M U 22 1J. ri

LI 21.24

'+.107 4B 0 2 0 21 .62

3.92B 55 2 1 0 + 22.62

3. 834 9 0 2 1 23.18

3.732 22 1 2 0 + 23.82

J • Odzf 1

— J

1

i. 24,44

3.537 5 -2 1 2 25. 16

3.422 5 1 p 1 26.0 2 3.317 15 -1 1 3 26.86

3.259 30 0 2 2 27.34

J . U "+ £: c.

1X 29 . 34

3.025 2 2 0 29.50

2.966 I -2 1 3 30.10

2.e93 2 1 2 30 . 88

2.879 1 1 1 3 31.04

2. 672 _ -2J 1 i 31.12

2.fl36 34 -2 2 2 31 .52

2.B01 10 3 1 0 31.92

2.7Q6 12 2 2 1 31. "8

2.746 1 -3 1 2 32.53

2.719 1 ~1 ? 3 32.92

2.677 9 0 n 4 33.44

2.654 1 n 3 1 33.74

2.608 16 -1 1 4 34.36

2.546 3

0 1 4 35.22

2.490 p 1

2J 36. 04

2.464 7 -2 1 4 + 36.44

2.457 5 -3 2 1 36.54

2.420 2 -1 3 2 37.12

2.412 2 3 2 0 37.24

2.376 3 3 0 2 37,84

2.335 2 2 3 0 38.52

2.282 5 3 1 2 + 39.46

2.278 5 -3 0 4 39.52

2.262 1 3 2 1 39.82

2.244 2 0 2 4 + 40.16

2.235 4 4 0 0 40.32

2.1^5 2 -3 1 4 41.08

2. 185 2 -1 3 3 41.28

2.180 2 -4 1 2 41.33

78
Melhanesulfonanilide, CgH5-NH-S02CH3 - continued

*^ /A \ a (A) T1 hkl 20r>

X = 1.54056 A

2. 1 '+5 1 ? 2 3 42.10

2.042 1 -3 1 44.32

2.025 1 2 1 4 44.72

2.017 t; 3 3 0 + 44.90

1.996 2 -3 j5 2 45.40

1.925 1 1 1 5 47.1s

1.908 1 4 n 2 47.62

1.867 ? 2 (+ 0 4fl.74

1 . 863 > 4 1 48.84

1 .P'+2 1 ^ 2 3 49.44

1 . fi 1

3 -0 1+ 2 50.10

1 . n09 1. 2 a 1 50.40

1.702 4 -\ 1 5 50.92

1 . 7fi7 -1 4 3

••- 51.06

1.770 p -? \ 51 .60

1.751 -3 3 4 + 52.18

1. 71+5 p -4 3 2 52.40

1.731 4 2 52.84

1 . 6^5 5 -3 1 6 54.40

i.e^+o 1 5 2 0 56. 04

1 .60 8 1 -? 4 4 57.26

1.5B7 ] 0 2 58.0 8 1.511 I -2 3 6 51.28

] .458 ] -3 3 & 63.80

1.451 1 2 5 2 64. 12 1.436 1. -6 2 2 64.90

1.432 1 -3 5 2 65. 10 1.376 1 -4 6 68.10

1.373 1 3 1 6 68.24

Calculated Pattern (Integrated)

d (A) /

A = 1.54056 A

a. 94 q 1 0 0 9.88

6. 52 13 0 1 1 13.57

6.05 4 7 1 1 0 14.63

5.67 4 -1 ] 1 15.61

5. 36 31 0 n 2 16.54

5. 166 42 -1 0 2 17.1^

4.940 5 1 1 1 17. Q4

4.487 21 0 1 2 1 9.77

4.470 18 2 0 0 1^.84

4. 373 ion -1 1 2 20 . 2P

4. 179 2? 1 0 2 21 .24

4.109 47 0 2 0 21.61

3.CI27 56 2 1 0 22.62

3.919 3 -2 n 2 22.67

3.536 T 0 2 1 23.17

3.733 21 1 2 0 23.81

3.725 5 1 1 2 23.87

3.639 1 -1 2 1 24.44

3.537 5 -2 1 2 25. 1"^ 3.422 5 1 2 1 26.0?

3.317 15 -1 1 3 26.86

3.260 32 0 2 2 27.34

3.042 8 -2 1 29. 34

3.025 1 2 2 0 29.50

2.967 1 -2 1 3 30.09

2.893 2 2 1 2 30.89

2.880 1 1 1 3 31.03

2.872 2 -3 1 1 31.12

2.836 38 -2 2 2 31.52

2.802 8 3 1 0 31.92

2.7^6 a. 2 2 1 31 .98

2. 747 1 -3 1 2 32.57

2.718 1 -1 2 3 32.92

2.678 10 0 0 4 33.4?

2.654 1 0 3 1 33.75

2.609 19 -1 1 4 34.35

2 . 546 3 0 1 4 35.22

2.490 0 -3 1 3 36. 0 4 2 .464 7 -2 ]^ 4 36.43

2.462 1 1 pc 3 36 .47

2.457 1 -3 1 36. 55

2.420 2 -1 3 2 37.12

2.412 1 3 2 0 37.24

2.376 4 3 0 2 37.83

2.335 2 2 3 0 38.52

2.286 2 -1 2 4 39.33

2.282 4 3 1 2 39.45

2.278 3 -3 0 4 39.52

2.262 1 3 2 1 39.81

2.245 1 -2 3 2 40.13

79
Methanesulfonaniiide, CgHg-NH-S02CH3 - continued

d (A) / hkl

A = 1.54056 A

2 . 2M-3 0 2 4 40.16

4 0 0 40.32

-3 1 4 41. OP 2.1«5 -1 3 3 41 .2(5 £•1*31 1 -4 1 2 41.36

2 . 1'+ b

^ 2 2 3 42.10

2 • 042 -3 3 1 44.3?

2.02b 1 2 1 4 44.72

2.017 1 0 4 1 44.89

I

.J 3 3 0 44.91

1 . 996 ~3 3 2 45 . 4

n

1.963 1 4 2 0 4 6.20

1.P41 1 -1 3 4 46.76

1 .925 1. 1 1 5 47. 18

1 . POfl 1L 4 0 2 47.61

1 D CL "7

c. 2 4 0 48 . 74

1 . B61+ ] 4 2 1 4 8.83

1.842 ] 3 2 3 49.45

1.819 3 -2 4 2 50.0^5

1 ana 1L 2 4 1 50.41

1 "7 n o

1 . 7^c: 4 -1 1 6 50.91

1.787 1 -1 3 51.05

1.785 1 0 0 6 51.12

1.770 ? -2 1 6 51.59

1 7 c; o -3 3 4 52.1"^

I . 751 1 3 1 4 52.20

1 • 744 -4 2 52.42

1.732 1 4 3 0 S2.82

1.731 I 4 2 2 52.86

-3 1 6 54.3°

1 . 640 1 S 2 0 56.04

1.608 -? 4 4 57.25

1.5B7 I 5 n 2 58. OR 1.542 1 2 5 0 59.9?

1.512 -2 3 6 61.27

1 .458 ? -3 3 6 63. 7n

1

J- 5 2 64.11

1 .439 1 3 5 0 64.7?

1.436 1 -6 2 2 64.89

1.431 1 -3 2 65.11

1 . 376 1 -4 3 6 68. 10 1.373 1 3 1 6 68. 2U

80
Nickel Chloride, NiClj

Structure

Hexagonal, R32 (155) or R3m (166), Z = 3 (hexagonal cell) [Pauling, 1929] , The

structure was refined and the space

group determined as R3m by Ferrari et

al., [1963].

Lattice parameters

a= 3.478 +.001, c= 17,41 ±.12 [Ferrari

et al. , 1963]

.

Density

(calculated) 3.540 q/cm^

Thermal parameters

Isotropic, overall B = 2.0

Scattering factors

Cl° [3.3. lA]

Ni° [3. 3. IB]

Scale factor

(integrated intensities) 1.668 x 10*

Additional patterns

1. PDF card 1-1134 [Hanawalt et al.,1938]

Reference

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

(1963). Acta Cryst. 16, 846,

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

(1938). Ind. Eng. Chem. Anal, Ed. 10, 457.

Pauling, L, (1929), ProcNatl, Acad,Sci,US

15, 709.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

5.80 ion n 0 3 15.26

2.P7 30 1 0 1 30.0 8 2.48 7Q 1 n 4 36 . 24

2.28 n 1 5 39 . 52

1.93 \ n 0 9 46 . °4

1 .92 10 1 0 7 47.36

1.76 18 0 1 B 51 .78

1 .74 1 7 1 1 0 52 .53

1 .67 8 1 1 3 55. 08

1 . 50 ? 0 2 1 61 .78

1.15 2 0 0 12 64 . 14 1.42 6 0 2 4 65.54

1 .40 5 0 1 11 66 .70

1.38 2 0 5 67.74

1.2° ^ 1 1 9 73.12

1.29 1 0 2 7 73.44

1.24 ? 0 8 76.92

1.14 2 1 1 85.38

1.11 1 1 2 87.48

1.10 ? 1 4 33.76

1,09 1 2 n 11 89.82

1 • U 4 2 1 7 96 .16

1.02 1 C 16 97.64

I. CI 1 2 8 9Q.56

1.00 3 0 0 100.20

.965 1 1 1 5 105.86

,826 3 n 1 2 + 137.82

.320 1 3 4 139.74

.787 2 1 16 156.62
Nickel Chloride, NiCl2 - continued

Calculated Pattern (Integrated)

d (A) I ^ U { / A = 1.54056 A

5.80 9'^ 0 0 3 15.?^

2.97 37 1 0 1 3 0.08

2.B5 I 0 1 2 31.10

100 1 0 1 ^6.21

2.2f^ 11 0 1 5 39. 5"^

1.93 ? 0 0 9 16.93

1 . ^2 1

1 0 7 17.36

1.76 27 0 1 B 51 .78

1.71 2o 1 1 0 52.

1.67 1? 1 1 3 55.08

i.r^o 3 0 2 1 61.70

1.15 1 n 0 1 2 61.11

1.12 11 0 2 1 65.53

1.10 1 0 1 1 1 66.70

1.3R ;> 2 0 5 67.7^

1.29 9 1 1 9 73. 11 1.2° 0 2 7 73.11

1 .21 6 2 n 8 76.92

1.16 1 0 n ] 5 83. 16

1.11 2 1 1 85.38

1.11 7 1 1 12 87.19

1.10 7 2 1 1 88.75

1

1 2 0 1

89. 82

1.08 1 1 2 5 90.77

1 . 02 2 1 7 96. 17

1.02 ? 1 0 1 6 97.65

1.01 5 1 2 3 P9.56

1.00 3 3 0 0 100.21

.965 2 1 1 1 5 105.86

. 921 c. 1 2 1

1 12.91

.8P2 p 0 2 16 121.70

.fl77 1 1 0 19 122.96

.870 O 2 2 0 121.72

.860 1 2 2 3 127.2?

.836 0 1 20 1 31. 17

.831 1 1 3 131.77

.826 2 0 3 12 137.81

.826 3 0 12 1 37.81

.820 5 1 3 1 139.73

.812 1 3 1 5 112.97

.792 O

1 3 7 153. 15

.787 6 2 1 16 156.61

.783 2 0 2 19 159.17

82
Nickel Phosphide, Ni^^P

Structvire

Tetragonal, I4/m (87) ,Z=2 [Rundqvist and

Larsson, 1959]

Lattice parameters

a=8.646, c=5.070l [ibid.]

Density

(calculated) 7.53 g/cm^ [ibid]

Thermal parameters

Overall temperature factor, 0.49 [ibid.]

Scattering factors

Ni° [Thomas and Umeda, 1957]

P° [Tomiie and Stam, 1958]

Scale factor

[integrated intensities] 13.389 x 10*

Reference

Rundqvist, S. and E. Larsson (1959). Acta

Chem. Scan. 13, 551.

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

Phys. 26, 293.

Tomiie, Y. and C.H.Stam (1958), Acta Cryst.

11, 126.

Calculated Pattern (Peak heights)

d (A) / 2 0/")

A = 1.54056 A

^.37 4 n 1 1 2n.30

1.3? 3 0 2 0 20.54

3.07 3 1 1 + 29.02

3.056 3 2 ? 0 29.20

2.735 1 6 3 1 0 32.72

2.535 2 n 0 2 35.38

2.505 n 0 3 1 35.82

£- • JH 1 42 1 ] 2 38.42

• i " D 1

'^5 0 2 2 41.26

2? 2 1 + 41.64

2.162 33 0 4 0 41.74

2. 038 20 3 :^ 0 44.42

1X 9 Q77 f J 65 2 0 46.96

X . n J ^ ion 3 1 2 48 . 96

i • O " D 7 5 0 54 . 04

1.645 3 0 4 2 55,86

1 .636 B 0 5 1 + 56. 16

J. • -J n o

3 3 3 2 58. 02

1 • 537 7 2 tt 2 + 60,14

X • Zj J X 2 2 1 6 n . 4 2

1.458 1 n 3 3 63.80

1.409 5 1 2 + 66.26

1 . 3B1 3 2 3 3 67,78

1 . 367 6 2 0 68 , 60

1.316 1 1 4 3 71,66

1.305 1 5 4 1 72.36

1.280 p 3 5 2 + 74 ,00

1.268 7 0 0 4 74 , 84

1 . ? S 1 0 2 75 . 88

i

1 . OllQ c 4 ^ 1 f) 1 76.14

1.223 6 7 1 0 + 78. 10 1.209 2 0 5 3 79.18

1 9 n ^ 1

p 2 + 79 . fSO 7 6 0 + 79. 83

1 1 R n

->, ]^ 4 84. 12

1.135 3 7 0 85,46

1.101 in 5 5 2 + 88.76

1 n Q 3 0 4. 4 qq , 53

1 n D 14. 5 4 2 90.58

L • un X

1+ f, 5 1 + 90,84

1.076 3 3 3 4 91.40

1 .060 m 2 4 4 + 93.22

1.049 4 R 1 1 + 94 .43

1.015 5 1 4 98.70

1.005 1 5 7 0 100.06

.969 3 2 R, 2 105.32

.957 3 4 B 0 + 105.68

.955 1 1 9 0 107.56

.934 2 5 7 2 + 111,08

.929 2 6 2 4 111.94

83
Nickel Phosphide, NijjPs - continued

0 rl /A 1 1

1 hkl

A = 1.54056 A

.^26 1 6 5 3 112.56

.922 1 7 6 1 113.30

.911 1 g

» 115.33

• y U D 3 Qo 1i 116.58

.880 7 1 122.16

.875 1 0 5 5 123.44

.871 ? 6 124.34

.865 1 Q 1X 125.96

a l\ c 2 3 7 131 .24

.8U0 I q 133.06

.837 5 1 1 6 133.92

.820 1 7 6 3 + 139.90

.818 3 6 8 2 + 140.54

(5 0 7 • n U / 6 3 1 6 145.16

.805 5 8 3 146.08

.801+ 7 10 2 2 + 146.68

.803 1 10 0 147.32

.797 '+ 9 5 2 + 150.16

.790 1 6 q 1 + 154.62

.788 2 5 7 t 155.96

.783 3 1 11 0 159.50

Calculated Pattern (Integrated)

d {A) / hkl 2ec)

A = 1.54056 A

4.37 3 0 1 1 20.29

4. 32 2 0 2 0 20.53

3.07 c.p pc

1

i. 1X 2Q , 0

3.075 1 1X C.

1X PQ n

3. 057 p p c. nu PQ . 1 Q

2.734 14 3 1 0 32.73

2.535 1 0 0 2 35.36

2 . 505 a Q

•I 35.81

2. 342 4 0 \

1X 2 38.41

2.187 \ 7 n p 2 41.25

2. 168 2 3 2 1 41 .63

2. 168 16 2 3 1 41 .63

2. 162 P"^ r ' 0 H Q 41.75

2.038 1

3 0 44 .4?

1 .938 7 ]^ ]^ 46 .8^

1.933 16 4 2 0 46.96

1.933 4 3 2 4 0 46.96

1 . B59 1 n '1 i U w

11 p HO. ^0

1 . 696 7 J 1 nU . n

1 . 645 fi-f Q

It4 p > 0 . c:» _ 1.637 3 4 3 1 56.15

1 .637 P. 3 4 1 56.15

1 .637 3 Q

c: 1X ^6.1^

1.588 T

,J

•» •I>J c. RJOR • n^ pc 1.537 1I

/I c 0

C- 0 U . X + 1.537 6 2 4 2 60. 14 1.531 1 2 5 1 60.43

1.458 r_ nu D ^ . ' 1 , u 0 Q K c

1 c. Ao AD ? p\ . ^ n 1.409 1

J. 11 c 0c. 0 D . c. D 1.301 3 2 3 3 1.367 5 6 2 0 68. Sn

1.316 1i J 7 1 . 1.305 1 C

4

11 7? A

1 p A n 2

c 3 f • " U

1.280 f> s 2 7tf ,00

1.267 0 n 0 74.85

1 nU 6 c.

1 . ?I4.Q

1 c0

1I 7f; 1 ti

JL1 . ?(C pCI s3 4 f 1 U 7 Q 1 n

1.223 1i c CT nu 7 A in

1 .223 2 1 7 0 78.10

1.209 1 4 3 3 79.18

1.209 1 3 4 3 79. 18

1 .209 1 0 5 3 79. 18

1.203 6 6 2 2 79.6]

1.203 9 2 6 2 79.61

1 .200 1 0 7 1 79. Bo

1 .199 3 6 4 0 79.95

1.150 1 3 1 4 84.11

84
Nickel Phosphide, Nij^P^ - continued

d (A) / hkl

X = 1.54056 A

1.135 3 3 7 0 85.45

1.101 6 5 2 88.76

1.101 3 7 i c 88.76

1.101 .J 7 p 88.76

1.093 4 Q 4

n 89.58

1.0B4 5 6 4 2 90.58

1.082 2 6 5 1 90.83

1.082 1 D I Q0.83

It4- a

J) M Q 1 u n 1.060 4

It d 4- Q3.22

1.060 11 2 4 93.22

1.049 2 7 '+ 1 94.47

1.049, 3 1

11 94.47

1.049 1 1 94 .47

1.015 3 5

11

4, 98.71

1.005 2 5 7 0 10 0.06

.997 1 0 7 3 101.15

.969 4 2 Q 105.31

. 967 1

.1 0, h

'-T Q 10 5.66

.967 3 ^^ Qn

nu 105.66

.955 1 1 9 0 107.56

.934 2 5 7 2 111.06

.934 1 o 5 111.13

.929 -ID g, od. 111 QU

.926 1 c 112.57

.922 1 7 6 1 113.30

.911 2 9 3 0 115.38

.905 3 f)

1

J.

-i. o 1 16.57

.905 1

1. J 1 1 f> S7

.905 O -J 4-

"1 116. 57

.B94 I Q 1 2 1 19. in

.880 1 7 4 122. 16

.880 5 7 1 4 1 22. 16

.880 trTj

crD 4 1

1 5?£- . -1. 1 AD .875 1 0U 5

trD 123.43

.871 6 4

t| 124.34

.865 2 4 q 1 125.87

.865 1 Q b U 125.98

. ft U Q 1

1 n 2 U

1 "7 n CI

. 846 4 o 7 131.25

.840 2 q i> nu 133.05

.840 1 5 Q 0 133.05

.837 3 1 1 6 133.92

.829 1 0 2 6 136.50

.826 I 7 7 2 177.76

.«20 1 2 9 3 1.39.89

. 820 1 7 6 3 139.89

.818 1 a 6 2 140.54

.818 5 6 8 2 1 40.54

.318 2 0 10 2 140.54

d (A) / hkl o A = 1. 54056 A

.808 2 2 8 4 1 44 . 89

.807 I'l 3 1 6 145.15

.806 1 n 145. "52 .804 1 4 1

0

r> 2 1 tLf^ f^A I H D . O ^ .804 8 c. 1 n 2 1 46.68

. 803 1 4 10 0 147.29

.7Q7 1 5 9 2 1 50. 15

.7Q7 11 9 5 2 150.15

.79 7 3 6 5

1 c n p Q 1 T U • "

. 794 2 6 6 4 1 51 .84

.790 2 6 Q 1 1 54.62

.7^0 1 9 6 1 T54.62

.788 7 5 7 4 155.97

.787 1 0 4 6 156.34

. 784 2 0 7 5 1S8.74

.783 12 1 11 0 159.50

85
Phosphorus Oxide (stable form I), P2O5 (orthorhombic)

Structure

Orthorhombic, Fdd2 (43), Z=8. The structure was determined by de Decker [1941]

.

Lattice parameters

a = 16.3, b = 8. 14, c = 5.26 A [ibid,]

Density

(calculated) 2.70 g/cm= [ibid.]

Thermal parameters

Isotropic, overall B = 2,0

Polymorphism

de Decker and MacGillavry [1941] described a metastable rhombohedral form

having the space group R3c (161) . Hill,

Faust, and Hendricks [1943] identified a third phase which was thought to be tetragonal but was later shown to be a different orthorhombic phase with space

group Pnam (62) [MacGillavry et al,,

1949] ,

Scattering factors

0°, P° [3,3.1A]

Scale factor

(integrated intensities) 11,79 x 10*

Additional patterns

1, PDF card 5-318 [Hill et al.,1943]

correctly labelled "at 562 °C").

2. Thilo and Wieker [1954],

(inCalculated Pattern (Peak heights)

d (A) / hkl 26(°)

^ A = 1.54056 A

(+.26 10 0 1 1 1 20.82

f+. 07 4 n 0 21 .80

3. 6'i t; 2 2 0 24.42

3. (+3 14 3 1 1 25.98

2 • 8R 4 1 4 0 31,04

2.62 2 0 5 1 1 34.16

7 1 3 1 37. 68

2.21 0 2 2 40.82

2.06 1 7 1 1 43. P2

2.04 2 0 t|. 0 + 44.48

ft 5 3 1 + 46.82

1.BR9 6 0 2 48.12

1 . S21 ,0 ft 2 0 + 50.04

1.705 1 1 1 3 53.72

1 . 675 3 q 1 54.74

1.517 3 5 1 3 61 .02

1.1+97 5 4 4 2 + 61 .94

1.443 3 9 3 1 64.26

1 .440 1 ft 4 0 64.68

1.404 0 5 5 1 66.56

1.315 1 n 0 4 71.72

1.312 ? 10 2 2 71 .92

1 .263 1 8 4 2 75.18

1.206 p 0 6 2 + 79.40

1.196 1 4 2 4 30.18

1 . 143 1 9 3 3 34.78

86
Phosphorus Oxide (stable form I), P^Oj (orthorhombic) - continued

Calculated Pattern (Integrated)

d (A) /

A = 1.54056 A

4.26 100 1 1 1 20.81

4 . 07 9 4 0 0 21.79

.3.64 6 2 ? 0 24.43

3.43 15 3 1 1 25.97

2.H8 4'^ 4 2 0 31.03

2.62 24 5 1 1 34.15

2.39 q 1 1 J ' . o ^ 2.21 q 0 2 2 40.82

2.06 1 7 1 1 43.9?

2.04 1 R n 0 44 .43

2.03 2 0 4 0 44.4 8

1 . 942 Li

Tll 2 2

1 .939 9 5 3 1 46.82

1.B90 P 6 0 2 48.11

1.B22 -> R 2 0 ^0.02

l.fl21 1 4 4 0 50.06

1 • 7ns 1i

1i 3 \> O • f D 1.67& 4 q 1 1 54.73

1.548 1 1 5 1 S9.67

1 .5] 7 4 5 1 3 61.03

1.498 I 8 ? 2 61 .90

1.497 4 ii

T 2

1 .448 4 9 3 1 64.27

1.440 1 q 4 0 64. 6R

1.421 1 3 3 65.6"^

1.404 3 5 5 1 66.56

1 • 342 1i 5 3 3 7 n n 1.315 1 0 0 4 71.71

1.312 ? 10 2 2 71 .93

1.272 1 10 4 0 74.53

1.263 1 8 4 2 75. 15

1.206 I 13 1 1 79.37

1.206 3 0 6 2 79.4]

1. 196 2 4 2 4 80. 17 1.190 1 1 5 3 80.69

1.180 1 9 5 1 Rl .51

1.143 2 9 3 3 84.78

1.120 1 5 5 3 R6.e7

.924 I 4 s 2 112.91

Reference

de Decker, H.C.J. (1941). Rec. Trav . Chim.

60, 413.

de Decker, H. C. J. and C. H. MacGillavry

(1941). Rec. Trav. Chim. 60, 153.

Hill, W.L., G.T, Faust, and S.B. Hendricks

(1943). J. Am. Chem. Soc. 65, 794.

MacGillavry, C.H., H.C.J, de Decker, and

L.M, Nijland (1949). Nature 164, 448.

Thilo, E, and W. Wieker (1954). Z. anorg.

u. allgem. Chem. 277, 27.
Phosphorus Oxide (stable form II), P^O (orthorhombic)

Structure

Orthorhombic, Pnam (62), Z=4. The structure was determined by MacGillavry et

al, [1949], Using their data, Cruickshank [1964] performed a least squares

structure refinement.

Lattice parameters

a= 9.23, b= 7.18, c= 4 , 94A [ibid.]

Density

(calculated) 2.880 g/cm°

Thermal parameters

Isotropic, overall B=.55 [Cruickshank,

1964] .

Atomic positions

Cruickshank [1964]

Polymorphism

Two other forms are known. One is metastable and has the rhombohedral space

group R3c(161)[de Decker and MacGillavry

1941] . The other is a different stable

orthorhombic phase with space group Fdd2

(43) [de Decker, 1941]

Scattering factors

0°, P° [3.3. lA]

Scale factor

(integrated intensities) 1,041 x 10*

Additional patterns

1. PDF card 5-0488 [Hill et al., 1943].

(incorrectly labelled "at 580 °C")

2. Thilo and Wieker [1954]

Reference

Cruickshank, D.W.J. (1964). Acta Cryst.l7,

677.

de Decker, H.C.J. (1941). Rec . Trav . Chim.

60, 413.

de Decker, H. C. J. and C. H. MacGillavry

(1941). Rec. Trav. Chim. 60, 153.

Hill, W.L., G.T. Faust, and S.B. Hendricks

(1943). J. Am. Chem. Soc. 65, 794.

MacGillavry, C. H. , H.C.J, de Decker, and

L. M. Nijland (1949). Nature 164, 448.

Thilo, E. and W. Wieker (1954). Z. anorg.

u. allgem. Chem. 277, 27.

Calculated Pattern (Peak heights)

o d (A) / hkl 2d(°)

A - 1.54056

5.67 55 1 0 15.62

41 2 0 0 19.22

If. 07 4 0 1 1 21.82

3 « 8B 81 2 1 0 22.90

3. 72 46 1 1 1 23.88

3 . 59 53 0 2 0 24.78

3.37 46 2 0 1 26.40

3.05 100 2 1 29.24

2 .83 7 2 2 0 + 31.54

2 • 77 75 1 2 1 32.28

2 .47 35 0 0 2 36.34

2.45 15 3 1 1 + 36. 53

2.34 9 3 2 0 38.50

2.31 3 4 0 0 39.00

C . i o 13 1 1 2 39.78

2.18 3 2 n 2 41.42

2.15 1

0 3 1 41.90

2.12 '3 2 3 0 42.52

2.11 4 3 2 1 42.78

2.10 2 1 3 1 43.10

2.08 6 2 2 43.38

2 . (1

1

4 \ 1 45.14

1.987 3 ] 2 2 45.62

1 . 941 4 4 2 0 46.76

1 . R 8 9 4 3 3 0 48.12

1 . 862 1 2 2 2 48.88

1.306 4 2 1 50,48

1.762 1 1 ^^ 0 + 51 .84

1 . 697 in 3 2 2 53.98

1 . 690 4 1 3 2 54.24

1 . 686 4

(-1. n 2 54.36

1.681 2 5 1 54.54

1 .673 R 2 0 54.84

1 . 660 1 1 55.30

1 . 642 ? 5 2 0 + 55.96

1.611 1, 2 2 57.14

1 . 584 p ? 4- 1 58,13

1.581 3

1I 3 58.32

1 . 574 n \ 58.58

1 . 5=^3 3 5 2 1 5<?.26

1 .550 7 3 4 0 + 59.58

1 . 538 ? 6 0 0 60.10

1 . 526 2 4 2 2 60.62

1.516 7 2 1 3 61.08

1.504 1 6 1 0 61 .60

1.478 o 1 2 3 f 62.84

1.469 2 6 0 1 63.26

1.462 2 5 3 0 63.60

1.452 1 0 4 2 64.08

1.423 1

;^ 1 3 65.54

A

88
Phosphorus Oxide (stable form

o rla /A \ (A) T1 hkl

A = 1.54056 A

1.419 1 1 5 0 65,76

1.417 1 4 4 0 65.86

1.402 1 5 3 1 66.69

3 2 2 67 . 58

1.367 5 5 2 2 68.58

1 . 364 7 I 5 1 68.78

1.360 4 6 2 1 69.00

1.356 2 0 3

J. . .J

1 1 3 3 70.04

1.317 3 4 1 3 71 .56

1.313 1 3 4 2 71 .82

1.306 5 6 0 2 72.30

1.297 1 7 1 0 72.88

1 . 285 1 6 1 2 73.68

1.258 4 5 3 2 + 75.52

1.255 4 7 1 1 + 75.76

1.252 ? 6 3 1 75.96

1.235 5 n 14 77. 18

X . c ^ " 5 4 t| 2 77.62

1.227 3 6 2 2 77.76

1.219 1 4 5 0 78.36

1.199 1 2 5 2 79,96

1.187 2 1 5 0 80.94

1.177 2 2 1 4 81,76

1.174 1 2 u 3 82.04

1.169 I 4 3 3 82.40

1. 168 1 0 2 4 82.54

1.163 1 5 2 3 R2.9S

1.1 '^U. I

p, 0 0 83 . 76

1.151 1 3 2 84 . 00

1.148 1 7 1 2 84,26

1.146 1 6 3 2 84,44

1. 141 2 ij. 2 84,90

1.139 8 0 85.14

1. 137 1 1 85.32

1. 128 3 2 6 1 + 86. 16

1.125 3 7 3 1 86.46

1.110 1 8 1 1 87.88

X1 . X

1 nI-' 7f I 7 2 2 88.22

1.105 ? 5 1 88.42

1.098 1 a 2 0 89.06

1.093 1 5 3 3 + 89,60

1.092 1 3 2 4 89, 74

1.077 1 0 6 2 91,34

1.075 2 1 5 3 °1.56

1.072 1 6 2 3 91.84

1.034 2 3 1 2 96.26

1.027 1 6 5 1 97.22

1.019 1 7 1 3 9R.24

1.017 1 6 3 3 98.42

I, P2O5 (orthorhombic) - continued

Calculated Pattern (Integrated)

d (A) /

0 ^ / 0 V

A = 1.54056 A

5.67 47 1 1 0 15.62

4.62 36 2 0 0 19.22

4.07 4 0 1 1 21 . 82

3,88 78 2 1 0 22.80

3.7? 42 1 1 1 23.88

3.59 49 0 2 0 24. 7«

3.3^ 46 2 n 1 26.4]

3.05 100 2 1 1 29.23

2.83 0 2 2 0 31 .55

2.83 1 3 1 0 31.61

2.77 BO 1 2 1 32. 2q

2.47 36 0 0 2 36. 34 2.46 4 2 2 1 36,53

2.45 1? 3 1 1 36, 5«

2.34 9 3 2 0 38.50

2.31 3 4 0 0 39.00

, lib 14 1 1 2 39. 78

2.18 3 2 0 2 41.43

2.15 12 0 3 1 41 .91

2. 12 9 2 3 0 42.51

2.11 4 3 2 1 42.78

0 1 A

1 3 1 43.09

2.08 6 2 1 2 43.38

2.01 14 4 1 1 45.13

1.987 1 2 2 45.61

1.941 4 4 2 0 4 6.76

1.889 5 3 3 0 48.13

1.B62 1 2 2 2 4 8.8«

1.807 7 4 2 1 50 .47

1.764 1 3 3 1 51.77

1.762 p 1 4 0 51.85

1 . 697 13 3 2 2 53.98

1 .6°0 4 1 3 2 54.24

1 . 686 ^ 0 2 54 . 36

1 .681 1 5 1 1 54 .54

1.673 b 2 4 0 54.83

1 . 660 I 1 4 1 55.31

1.642 2 5 2 0 55.97

1,642 1 4 1 2 55,97

1.611 ] 2 3 2 57.14

1,585 ? 2 4 1 58, 17

1.5«1 2 1 1 3 58,30

1.575 3 4 3 1 58.53

1.558 4 5 2 1 59, 26

1,551 3 2 0 3 59,56

1.550 6 3 4 0 59, 5P

1 ,538 6 0 0 60,10

1 ,526 3 4 2 2 60,62

1.516 q 2 1 3 61.08

1.504 1 1 6 1 0 61.61

89
Phosphorus Oxide (stable form II), PO, (orthorhombic) - continued

i hkl 26(1

\ = 1.54056 A

1 .479 p 3 4 1 62.76

1.1+77 8 1 2 3 62.85

l.(+69 3 D

n

U

1I 63.26

7

.1 U 63.60

1.452 2

n

U c. 64. 07

1.423 1 3 1 3 65.54

1.419 1 1 5 0 65.76

1.417 0 tl 4 u 65.87

1 (I D 9 2 [5 z 1

JL 66 .67

1 .385 4 C. 4 67.57

1.367 6 5 2 2 68.58

1.364 7 1 5 1 58. 7R

1.359 2 b

0 1 69.0 3

JL • ' n 3 69.1^

1.342 1

1

J 3 70. 05

1.318 4 4 1 3 71.55

1.333 13 3 4 2 71 .83

1.306 6 6 0 2 72.30

1 O O 7 1

,1 ~t

1 1 U 72 . 88

1.2S5 1. 6 1 2 73.68

1.258 1 3 5 1 75.49

1.258 5 5 3 2 75.52

1.256 2 4 2 3 75.68

1 o c /I c. 7 1 1 75 . 77

1.252 2 6 3 1 75.95

1.235 0 0 4 77. 17

1.229 4 4 2 77.62

1.227 3 6 2 2 77.76

1 '5 1 n 1 . £1 1 y

1I 4 5 0 78 . 37

1. 199 2 2 5 2 79.96

1 . 193 1 2 n 4 80.43

1.1R7 3 1 6 0 80 .94

1.177 2 p 1 4 81.76

1.1^4 1 2 4 3 82.05

1.169 1 4 3 3 82.40

1.168 2 0 2 4 82.54

1.163 1 5 2 3 82.99

1.154 1 8 0 D 83.77

1 1 C 1 1 . 1 D

1

1L 7J 5 2 83.99

1.148 1 7 1 2 84.26

1.146 2 6 2 84 . 44

1.141 3 5 4 2 84.90

1.139 1 8 1 0 85.09

1.137 2 6 4 1 85.32

1.129 1 3 4 3 86.06

1.128 4 2 6 1 86.16

1.125 3 7 3 1 86.46

1.124 1 6 0 3 86.51

1.110 2 8 1 1 87.89

1.107 1 7 2 2 88.23

0 Uli /A ) {jf-i.J T

1 hkl 2 6(1

X = 1.54056 .4

1.105 3 5 5 1 88.41

1 . 098 2 8 2 0 89.06

1.093 1 5 2 39.59

1 . 093 1

30 oy • b u 1.092 2

-JL 2 4 89.74

1 . 077 2 0 6 2 Q1.33

1 . 075 1 3 91.55

1.073 1 5 2 3 91 .79

1 .068 1 2 3 4 92.34

1 . 034 4

f> 1 2 96.26

1 .027 2 6 5 1 97.21

1.021 1 3 5 3 97.96

1.019 1 7 1 3 98.23

1.017 1 0 3 3 1.016 1 3 6 2 98.54

.994 2 2 4 4 101 .66

.987 1 5 2 4 102.61

.976 1

It4 6 c. 1 04.24

. 966 3 3 4 4 .963 1 6 0 4 106.23

.957 ? 2 1 5 ] 07.12

. 955 ? 3 7 1 107.57

.953 1

-7

1 5 1 107.86

.953 1 6 4 3 107. 90

. 948 2 1 2 5 t 03.76

. 947 2 6 3 108.79

.946 2 7 3 3 109.11

.94 3

5 3 4 109.48

. 937 1 8 1 3 110.62

.934 5 5 3 111.18

.931 4 4 4 1 11.67

. 930 2 5 6 2 111.80

.913 1 0 3 5 1 15.01

.901 p 4 1 5 1 1 / . 'ty .900 3 1 0 1 1 117.68

. 899 1 8 5 0 117.84

. 894 1 7 1 4 118.92

. 893 ? 1 8 0 119.15

.890 1 9 4 0 119.77

. 386 1 7 6 0 120.74

.885 1 6 5 3 120.97

. 876 2 9 4 1 123.04

.868 1 4 5 4 125.19

.856 4 1 6 4 128.36

.847 1 5 2 5 1 30.99

.843 2 8 0 4 132.03

.840 2 1 8 2 132.97

.838 3 3 7 3 133.70

.837 1 8 1 4 133.83

.837 1 7 5 3 134.08
Phosphorus Oxide (metastable form), P.Ojg (rhombohedral)

Structure Rhombohedral, R3c (161), Z=2 . The structure was determined by de Decker and

MacGillavry [1941] . Using their data,

Cruickshankl [ 1964 ] refined the structure.

Lattice parameters

a= 7.44A, a= 87°, [de Decker and MacGillavry, 1941] . The corresponding hexagonal parameters are a= 10,25, c= 13,55A,

with Z= 6 ,

Density

(calculated) 2,30 g/cxa [de Decker and

MacGillavry, 1941] •

Thermal parameters

Isotropic P(l) 2 13 P(2) 1 95

0(3) 4 74

0(4) 1 81

0(5) 1 99

0(6) 2 70

Atomic positions

Cruickshank [1964]

Polymorphism

de Decker [1941] described a stable or- thorhombic phase of PsOg with a space

group Fdd2 (43), Hill, Faust, and Hendricks [1943] identified a third form

which was thought to be tetragonal but

was later shown to be another ortho rhombic phase with space group Pnam (62)

[MacGillavry et al, , 1949],

Scattering factors

0°, P° [3,3,1A]

Scale factor

(integrated intensities) 3,590 x 10*

Additional patterns

1, PDF card 1-213 [Hanawalt et al,, 1938]

2, Hill, Faust, and Hendricks [1943]

3, Thilo and Wieker [1954]

Calculated Pattern (Peak heights)

d (A) / hkl 2^r>

A = 1.54056

5.39 1 0 0 1 1 0 16.44

5.1? 75 -1 1 0 17.30

7

1

2 0 0 23.96

3.39 1 0 2 1 0 26.28

3.26 2 0 -2 ] 0 27 . 36

3.17 1' 2 1 1 28. 15

3. CI 21 2 1 -1 29.68

2 , 05q -2 1 1 30,18

2 . 563 -2 2 0 34 . 98

7 2 1 37.08

2.384 1 3 1 0 37.70

2.314 4 1 0 38.88

d . c J " g 2 2 2 39. 03

3 1 -1 4 0.44

3 C Q 42.86

2. 067 2 1 43.76

2.014 1 -3 2 0 44.98

p 3 ? -1 45.50

1 OR 1 3 -2 1 46.52

1 7 R n 1 3

OC- c . J J. .do

1 .6=>4 1 4 2 0 54.08

1.677 1 4 2 1 54.68

i • O n H 3 3 2 + 55.14

JL1 • APR D cl O

1X -4 2 0 56.46

X. * -J c c 4 3 0 60.82

1.512 1 4 3 1 61 .24

1.479 3 -4 2 2 62,76

]_ , H2 2 1 -4 3 1 65.62

1 .347 1 -4 3 2 69,78

1.327 1 -5 2 1 70,94

1.302 1 5 3 0 72.52

1.298 2 5 3 1 72.78

1 .246 I -4 3 3 76.34

1.238 1. . 4 4

•-2 + 76.93

1. 176 1 — c, 3 2 81.86

A

91
Phosphorus Oxide (metastable form), P^Ojg (rhombohedral) - continued

Calculated Pattern (Integrated)

o d (A) /

{ )

0 A = 1.54056 A

5.39 100 1 . 1 0 16.44

5.12 76 1 U 1 ^ . <1 V 3.71 4 2 0 0 23.95

3.3=5 11 2 1 0 26. 2B

3.26 23 -2 1 0 27.36

3.17 14 2 1 1 28. 17

3,01 2h 2 1 -1 29 . 6=5 2.959 ? -2 1 1 30.18

2.562 4 -2 2 0 34.99

2.422 8 -2 2 1 37.00

2.3f^t 2 3 1 0 37.70

2.314 5 ~3 1 0 38.89

2.259 11 2 2 2 39. 8P

2.229 6 3 1 -1 40.44

2.109 -2 >^

C. 2 42.85

2.108 •5 3 2 0 42.86

2.067 3 3 2 1 43 . 76

2.014 2 -3 2 0 44.9"

1 .9^2 ? 3 2 -1 45.5]

1.950 11 3 -2 1 46.53

1 .7B0 1 3 2 -2 51.20

1 . 694 1 4 2 0 54.08

1 .677 1 4 2 1 54.6"

1 .665 1 -3 3 1 55.12

1.664 2 3 3 2 55.15

1 .628 1 -4 2 0 56.46

1 . 598 1 4 -2 1 57.64

1.5P3 1 -4 2 1 58.22

1.522 ? 4 0 60.8]

1.512 c 4 3 1 61.24

1.479 4 -4 2 2 62.75

1.421 1 -4 1 65.63

1 .403 I 5 2 0 66.59

1 . 396 I 5 2 1 67.00

1 . 34 7 1 -4 3 2 69.76

1 .327 1 -5 2 1 70.94

1 . 302 2 5 3 0 72.52

1.298 3 5 3 1 72.78

1.263 1 -4 4 1 75. 19

1.246 1 -4 ;^ 3 76.34

1.238 I 6 n 0 76.98

1.238 1 4 4 -2 76.98

i .226 1 -5 ^ 1 77.86

1.176 ? -5 3 2 81 .86

1 .054 1 6 4 1 93. P"

Reference

Cruickshank, D.W.J, (1964). Acta Cryst . 17,

677 . de Decker, H.C.J. (1941). Rec. Trav , Chim.

60, 413.

de Decker, H. C. J. and C. H. MacGillavry

(1941). Rec. Trav. Chim. 60, 153.

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

(1938). Ina. Eng. Chem. Anal. Ed. 10, 457.

Hill, W.L., G.T. Faust, and S.B. Hendricks

(1943). J. Am. Chem. Soc. 65, 794.

MacGillavry, C.H., H.C.J, de Decker, and

L. M. Nijland (1949). Nature 164, 448.
Potassium Hydrogen Diformate, KHCHCOO);

Structiire

Orthorhombic , Pbca (61) ,Z=8 [Larsson and

Nahringbauer , 1968]

Lattice parameters

a=17.7086 ± 0,0009, b= 7.5096 ± 0,0004, c= 7,3774 ± 0.0004i

(published value :a = 17 , 7079± . 0009i) [ibid.]

Density

(calculated) 1.76 g/cm^ [ibid,]

Thermal parameters

Isotropic: K 2.72

0(1) 3.49

0(2) 3.26

0(3) 4.38

0(4) 3.49

C(l) 2.63

C(2) 3.00

Scattering factors

H° , C° [3.3.1A]

0° [3.3.1A] corrected for dispersion by

Af'=0.0 and Af"=0.1 [3.3.2B]

K° [3.3.1a] corrected for dispersion by

Af'=0,3 and -f"=l,l [3,3,2B]

Scale factor

(integrated intensities) 4,047 x 10*

I Reference

Larsson, G. and I. Nahringbauer (1968) .Acta

Cryst. B24, 666.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

8.856 100 ? Q Q 9.9B

5 . 0't6'+ n 1 ] 1 17.56

<+.5?55 5 2 1J 1 19.60

'+.t27l 1

1+ n 0 20,04

3.9277 1 3 1 1 22.62

3.751+2 12 0 2 0 23.68

3 . f>B97 11 0 fi 2 3.6100 25 1 f) 2 24.64

3.i+03f, 1+1 2 0 2 26. 16

3,3881+ 1+4 4 1 1 26.28

3.2877 94 1 2 1 27.10

3. 251+7 -f 1 2 £ ' . J 0 3.1293 41 2 2 1 28.50

3. lOlfS 46 2 1 2 28.76

2.9511 2 6 0 0 30.26

2.9379 7 5 1 1 30.40

2.9117 3 2 1 30,68

2.8878 5 3 2 30.94

2.861+3 6 n 2 0 31 .20

2.831+2 B 4 0 2 31,54

2.71+61 3 6 1 0 32. 5B

2 . 6697 0ei Wn 2 1 33 . 54

2.6513 20 n 1 2 33.78

2.6315 11 0 2 2 34,04

2.6031+ 3 1 2 2 34,42

2.571+1+ 29 6 1i 34. B2

2 . 551+5 5 Q 2 2.5225 45 ? 2 2 35.56

2.1+326 1 5 2 1 36.92

2.1+187 3 5 1 2 37.14

2.1+087 12 2 3 Q 37.30

if 1 7 ft 0 0. 2.3167 1 1 3 + 38.84

2.2B95 6 2 3 \ 39.32

2.2B06 B 7 1 1 39.43

2.2597 2 1 3 + 39,86

Cp -• pc 11

ti*+ nu nU Q tiH

0J • Tof C 2.2036 11 0c 40,92

2.1792 10 14. n 41 ,40

2.1731 B 3 3 41 ,52

2. 1120 1 5 2 2 42.78

2.0897 2 4 3 1 43.26

2.0B6n 2 7 0 2 43.34

2.0670 B 4 1 3 43.76

2.0571 10 0 2 3 + 43.98

2.01+01* IR B 1 1 44.36

2.0171 2 2 3 2 + 44,90

2.0036 1 2 2 3 45.22

1.951+5 1 3 3 2 46,42

1 .9506 1 c

1 3 46,52

93
Potassium Hydrogen Diformate, KH(HC00)2 - continued

d (A) / hkl 2d(°}o A = 1.54056 A

1 OllO~7 1 • C_ f 3 2 3 46 .72

i • L' o y n 0 4 7.60

1 • n * Del -I 4 3 2 48.48

3 0 0 4 + 49.40

1.8399 4 8 1 2 49. 50

i • D O £_

"7 5 1 3 49 . 72

1 A 1 QO 5 n

U 4 1 50.10

1 ft n qr i 1 4 1 50 . 38

1.8058 2 ? 0 4 50.50

1.7879 1 5 3 2 51.04

1 7 R P n 7/ 2 4 1 51.22

1 77 11 11 1 0 0 0 51.56

1 7 R R 1 2 1 4 52.06

1 .7459 1 1 3 3 52.36

1.7385 3 4 1 52.60

1 7 1 1 9 0 2 52 .68

1 7 O Q 7 1 • f cn f 1 4 4 0 52 . 92

1 71^7 I 3 1 4 53.42

1.7025 2 4 0 4 53.80

1.6875 1 6 2 3 54.32

1 A 5 Q 4 4 4 1 + 54.48

1 t:^ 7 O 4 1 0 1 1 54 .64

1 f:. ^ n

1 1 4 2 55, 08

1 .6'+83 1 1 2 4 55.72

1.5939 1 3 2 4 57.80

1.565? 1 10 2 1 58.96

1 . 5504 1 4 2 4 59.58

1 . 5 1 ci 3 3 8 3 2 61.24

1.5083 2 6 3 3 61 .42

1.5052 1 9 1 3 61 .56

1 /I Q Q rt 1 5 2 4 61.80

1 /I Q O 1 1 . 4 y ci 1 3 0 4 3 62 . 15

1 . 4904 2 7 0 4 62 .24

1 .4759 1 12 0 0 + 62.92

1.4717 2 ? 4 3 63.12

1HO^^ 2 10 2 2 63.24

1 /I c c:. "7 2 1 5 1 63.36

1 ( 1 (1 "7 3 3 4 3 + 64 . 34

1.4431 3 1 1 5 64.52

1.4399 2 3 3 4 64.68

1 /I O Q O 1 • troy 1 2 1 5 65.24

1 /I O ^ 1 . +£: DO 1 9 3 2 65 .36

1 Mill 1.4113 1 10 1 3 66.16

1.3R65 1 1 5 2 67.50

1.3854 1 7 2 4 67.56

1.3750 1 5 4 3 68.14

1.3504 2 12 2 1 69.56

1.3399 1 5 1 5 70.18

1.3386 1 6 5 0 70.26

1.3265 2 6 3 4 + 71.00

Calculated Pattern (Integrated)

a (A.)

T1 HkI 2 00

A = 1.54056 A

8.854 83 2 0 0 9.98

c n ti (j 7 51

i. 1

1 17 f^ 7 4.5239 5 2 1 1 19.61

4.4272 1 4 0 0 20.04

3.9282 1 3 1 1 22.62

3.7543 13 0 2 0 23.68

3.6887 1 U 0 2 24.11

3.6112 26 1 0 2 24.63

3.4050 42 2 0 2 26.15

3.3R7P 41 4 1 1 26.28

3.2881 100 1 2 1 27.10

4

11 1 3.1302 4S 2 2 1 28.49

3.1011 4^' 2 1 2 28.76

2.9514 2 6 0 0 30 .26

2.9383 7 5 1 1 30.40

O O 1 1 1 1

' T} d11 -in £L Q

2.8876 5 3 1 2 30.94

2.8636 n 4 2 0 31.21

2. 8339 q 4 0 2 31 .54

2.7469 3 6 1 0 32.57

2.6695 3

ft4- 2 1 2.6514 21 4 1 2 33.78

2.6314 1? 0 2 2 34.04

2.6028 3 1 2 2 34.43

2.5742 33 6 1 1 34,82

2 • r>D4B 1 5

C

0 d. oO .111 2.5223 52 2 2 2 35.56

2.4324 1 5 2 1 36.92

2.4186 3 5 1 2 37. 14 2.4088 14 2 3 0 37,30

2 . 3495 3

11 1 2.3204 3 6 2 0 38.78

2.3169 22 1 1 3 38.84

2.2898 Q 2 3 1 39.31

2.2801 9 7 1 1 39.4°

2 . 2620 1 M- 2

o

d. 39 .8?

2.2596 2 2 1 3 39.86

2.2136 2 8 0 0 40.73

2.2031 2 6 1 2 40.93

2. 1790 12 a 3 0 41.40

2. 1729 3 3 1 3 41.5?

2. 1 122 3 5 2 2 42.78

2.0898 2 4 3 1 43.26

2.0863 1 7 0 2 43.33

2.0667 in 4 1 3 43.76

2.0573 2 1 3 2 43.98

2.0572 10 0 2 3 43.98

2.0404 22 8 1 1 44.36

2.0180 1 7 2 1 44.88 1
Potassium Hydrogen Diformate, KH(HC00)2 ~ continued

d (A) / hkl 2e(°)

\ = 1.54056 A

2.0168 1

"> 3 2 44.^1

2.0 0 3'- I 2 2 3 45.21

1 . 9S4S 1 3 3 2 46.42

1 Q R n A 1i 5 1 3 4 6.52

l."'+26 4 3 3 46.7?

1.9091 1? 6 3 0 47.50

1.B761 3 4 3 2 48.48

1 .8443 2

n Q 49.37

1 A (a. ri

jL . n ^ »J u q 1

1 .r-402 4 8 ] 2 49. 4q

1 .8322 o 6 1 3 49.72

1.8 5 94 3 0 4 1 50.09

1.8 0 99 1 1 4 1 50.38

1.8056 2 n 4 50.50

1 .l^QV. 1 5 3 2 51.04

1.7822 8 p 4 1 51 .22

1 .7709 1 10 0 0 51 .57

1.7556 P

_o 4 52.05

1 • 7457 1

L 1 3 3 52.37

1 .7387 ? 3 52.59

1.7361 1 9 0 2 52. 6«

1.7284 1 4 4 0 52.c»3 1.7140 1 3 1 q. 53.41

11 • 7n/ U ?C_ ^D .J 4 (; L).

1 .6877 I 3 54.31

1 .6828 3 4 4 1 54.48

1.6B16 p 3 3 3 54.53

1.6784 1 0 1i 1 54.64

1 . 6657 1 (| 2 DO. U 1.6482 2 2 14 55.72

1.5350 1 5 0 4 56. 18

1 .6097 3 4 2 57. 18 1.5^39 3 2 4. 57.80

1 . 5652 1

pc

1 .5506 1

\i, oCi| 59.57

1 .5124 c, 8 3 2 61.23

1.5080 1 6 3 3 61.43

1.5052 1 q 1 3 61 .56

1 llQQ7 1 p 1.4922 4 Q

ItH 62.15

1.4903 2 7 n 4 62.24

1.4771 1 7 4 1 62.86

1.4757 1 12 0 0 62.9^

1.4715 1 2 4 3 63,13

1 .4692 2 10 2 2 63.24

1 .4667 1 1 5 1 63.36

1.4480 1 12 1 0 64.28

1 .4467 3 3 4 3 64.34

1.4457 1 10 3 0 64.39

1.4430 2 1 1 5 64.53

d (A) / hkl

A = 1.54056 A

1 .4400 2 3 3 4 64. 6P.

1 .4288 1 p 1 5 65.24

1.4266 1 q 3 2 65.36

1.4114 1 10 3 A0 0 1 • J- 0

1 . 3868 1 1 2 67.4^

1.3852 1 7 2 4 67.57

1.3752 1 5 4 3 63. 1^ 1.3503 2 12 p 1 69.57

1 . 3401 5 71 0\} m 17L 1 1 .3386 1 J g 70.26

1.3271 p 4 5 2 70.96

1.3264 2 6 3 4 71.00

1.2871 1 12 2 2 73.52

1.2804 1 5 2 5 7"^

f D • Q7^ 1 1 .2711 1 1

3 2 74.60

1 .2678 1 1 3 5 74.83

1.2583 1 5 5 2 75.49

1.2340 1 0 6 1 77. 2"^ 1.2037 1 3 0 6 79.57

1. 1965 1 14 0 2 80.15

1 .1890 1 q 4 3 80.76

1 .1778 2 8 5 2 81.69

1 .1523 1 12 0 4 83.90

1.1461 1 12 4 1 84.4 6
Potassium Oxalate Perhydrate, KjCjO^-H^Oj

Structure

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

was determined by Pedersen [1967].

Lattice parameters

a=8.969, b=6.532, c=10.955A,

[ ibid .

]

Density

(calculated) 2.184 g/cm^

Thermal parameters

Isotropic

:

3=108.4'

K 3 .03

Oi 3 .15

Op 3 .80

2 .89 c 2 o91

Scattering factors

K°, C°, 0-1 [3.3.1A]

Scale factor

(integrated intensities) 1.490 x 10*

Reference

Pedersen, B.F. (1967). Acta Chem. Scand.

21, 779.

Calculated Pattern (Peak heights)

d (A) I hkl

A = 1.54056 A

5. 193 10 0 0 2 17.06

5 . 0 1 53 -1 1 1 17.58

4.316 1 1 1 1 20.56

'+.?55 16 2 0 0 20.86

4.081 21 -1 1 2 21 .76

3.962 14 ~2 0 2 22.42

3.361 5

1\ 1 d 26. 50

3.266 2 2 0 27.28

3. 175 34 ~1 1 3 28.0 8 3.116 57 0 2 1 28.62

2.877 72 ? 0 2 31.0b

2 . 766 9 0 2 2 32.34

2.715 20 -3 1 1 32.96

2.654 53 -3 1 2 + 33.74

2.636 31 -2 2 1 33. Q8

2.63 5 9 -2 0 4 34.26

2.599 72 3 1 0 + 34.43

2.525 54 -I 1 4 35.52

2.520 100 -2 2 2 35.60

2.4075 u 2 2 1 37.32

2.376B 1'^ 0 2 3 37.82

2. 3696 1? 3 1 1 37,94

2.2074 3 -2 2 3 39. 16

2. 1 R12 -3 1 4 41.36

2.1592 17 2 2 2 + 41 .80

2.1272 7 4 0 0 42.46

2. 1092 1 3 1 3 0 42 . 84

2.0961 7 3 1 2 43.12

2. 0724 7 -1 1 5 43.64

2. 0360 4 1 3 1 + 44.46

2.0103 -X -1 3 2 45.06

1 . 9R12 21 -4 0 4 45.76

1.9171 7 -3 1 5 47.38

1.9065 15 2 2 3 47.66

1 .9035 21 1 3 2 47.74

1.R675 "1 -1 3 3 48.72

1 .8406 3 3 1 3 + 49.48

1 . 8172 1 -2 0 6 50. 16

1.813] It 1 1 5 50.28

1 . 7991 1 2 D 50.70

1.7892 3 -4 2 3 51.00

1.7827 4 2 0 51.20

1.7597 3 -3 3 1 51.92

1.7510 4 0 2 5 52. 10 1.7471 3 -1 1 6 52.32

1.742M 3 -3 3 2 + 52.46

1.7096 -5 1 1 53.56

1.7043 4 -1 3 4 + 53.74

1 .6846 4 4 2 1 54.42

1.6800 1 3 2 2 4 4- 54.58

96
Potassium Oxalate Perhydrate, K2C20^-H202 - continued

d (A) / hkl 0 A = 1.54056 A

i.6i9n 3 J 1 56.82

1 .6133 2 0 4 1 57.04

1.5873 4 -2 2 6 58.04

1.5B58 4 — [\ 58.12

1 • 5784 pC- 1

J. o il Sft .4?

1.5745 4 2 58,58

1.5552 1 1 1 59.38

1.5336 2 4 1 60.30

1.5096 3 — 0r c 61 .36

1i • D I J D J V) _ 1i 1 7 A 1 0 n X • D c 1.4934 5 n 0 C. 62. 10 1.4891 3 2 2 5 62.30

1 .4844 1 2 4 1 62.52

1.4577 1 — 9c 63.80

X . H J c. H

-XD o

c. n D n H • U D 1.4487 4- od o ^ 64.24

1.4391 1 3 3 3 64.72

1.4344 2 3 I 5 64.96

1.4105 2 _ O od

7 66.20

1 A U "^^ /I D 3 D ' • Odi 1.3603 2 1 1

"7 1 / -r 68.98

1.3538 1 -6 2 3 6Q.36

1.3403 2 -6 2 1 + 70. 16

1.3376 p

Jl 7n.32

i. . o J ^ u 3

M4-

1.3265 1 2

7 71 .00

1.3216 3 -1 1 B + 71.30

1.3168 9 4 2

t+ 71 .60

1.30 76 2 ~4 U QO 72. 18

J ] 3 b 1.2823 1 n 2

cD 73.84

1.274n 2 1 5 1 74.40

1.2705 p 6 n 2 74.64

1.2562 1

ti 4

1X 75.64

1 1 5

2 7 7 (^r\

1 .2266 ? 5 3 P 77.80

1.2243 1 -6 2 6 77.98

1 .2169 1 -5 3 6 7R.54

1.2146 1 _ ofr: 4 b 78.72

1 Q n ti Q 1 /I 2

c 7 n /I Q

1. 1969 1 -3 5 1 80.12

1.1934 1 r 7 80.40

1 .1914 1 -3 1 9 80.56

1 .0888 1 n 6 0 on. 06

1.C74] 1 1 5 5 91 .64

1 .0614 1 7 3 0 93.06

1 .0603 1 -a 2 3 93. 1 3 1.0498 1 ~5 5 3 94 . 40

1.012? I 5 5 1 + 99. 10

Calculated Pattern (Integrated)

d (A) / hkl 2ec)

A = 1.54056 A

1

1

0 0 2 17.05

5.040 55 -1 1 1 17.58

4.318 1 1 1 1 20 .55

17 2 0 0 2 0.86

4 . u n J 24 -1 2 ? 1 . 7S

16 -2 n 2 P? . 4?

3.361 6 1 1 2 56.50

3.266 2 0 2 0 27.28

42 -1 3 28.07

X 1 1 7 I 0 p P3 . fi3

0 a 7 7 89 p 2 2.765 11 0 2 2 32.35

2.716 26 -3 1 1 32.95

• b V D 46 -5 1 2 33.74

c . b D 4 27 1 3 33.74

d . 0 -* b 36 -p p \ 3 3 • y - 2.615 5 -2 0 4 34.26

2.602 5" 3 1 0 34.44

P • 5P9 66 0 n 4 34.48

RQ

1

3 2 2 0 34.59

ci . T £\ 0 43 -1 35.52

2.520 100 -2 2 2 35.50

2.4077 5 2 2 1 37.32

25 0 2 3 3 37 . 97

0 0 Q 7 1; (4. -2 p 3 2.1815 1'^ -3 1 4 41 .35

2. 1624 I 1 1 4 41 .74

0 1 R Q P 2? 2 2 2 41.81

P 1 P 7 A 1 n 4 (1 0 42.45

0 1 n Q (1 d. • X '1 ^ 4 17 0 (i p . 4 2.0^64 3 1 2 43. 11 2. 072n in -1 1 5 43.6^

p n '^«ti dl . ' 0 0 4- 1 3 1 '4 [4. , 4 s

/C . w 0 0 ^. n 2 4 44.52

. LI 1 U 1 — 1 2

1 .9810 30 -4 0 4 45.7fS 1.9173 1 -3 1 5 47.37

1 . 0 b

1 7 2 2 3 4 7.66

23 3 2 4 7.74

1 A 7Q 3 -1 3 3 4 8.71

1 . 8405 2 3 1 3 49.40

1 .8400 2 -4 2 1 49 .50

1.8174 1 — 0 0 6 50.15

1.812P s 1 1 5 50.29

1 .7990 1 -2 2 5 50.70

1.7894 3 -4 3 51.00

1.7B27 q 4 2 0 51.20

1.7594 5 -3 3 1 51. "^Z 1.7538 4 0 2 5 52. 1 1
Potassium Oxalate Perhydrate, K2C204-H202 - continued

d (A) / hkl 2er> A = 1.54056

A 4 -1 1 6 1 . 7'42U 2 -3 3 2 1.7422 1 1 3 3

cr o ho

1.7095 -5 1 1 53.56

1.7043 4 -1 3 4 53.74 1 .7029 2 -5 1 3 7 Q 1 .6844 5 4 1

c;(i

a 7) H • 4 _» 1 . 6804 1 2 ? 4 1.5B01 1 -3 3 3 54.58

1.6192 5 3 1 4 56,81

1.613? ? 0 4 1

c; 7 n (1 1 . 588] 5 -2 2 6

c:Q

n r> o • Li

J 1 • 5858 4 -3 3 4

CZ.

Q 1 O 1.5785 ?. 1 3 4 58.4?

1.5747 c; -4 ? 5 58.57 1 . 555n 5 1 1 69.0^ 1 . 5336 3 -2 4 1 60.30

1.5098 4 -2 4 2

(LI 61.-'.^ 1.5063 5 -1 1 7 61.51

1.4^33 8 -6 0 2 62. 10 1 .4879 \ 2 2 5 62.36 1 . 4845 ? 2 4 1 6 c: . 5 -1 1 . 4772 1 0 4 3 6£: .Mb

1.4576 1 -? 4 3 63.80 1 .4524 4 2 0 6 64.06 1 • 4486 1 -4 2 6 64 . c: T 1 . 4479 1 5 1 2 64 .28 1 .4393 1 3 3 3 6^ • ( i 1 .4343 3 3 1 5 64.97

1.4106 3 -2 2 7 66.19 1 . 3851 1 -2 4 4 6 ' . ^ ' 1.3844 7 ~5 3 2 6 / • 6 1 1 . 3609 ? -3 3 6 68.94

1.3600 3 1 1 7 69.00

1.3538 ' 1 -6 2 3 69.36 1 . 3410 1 5 3 0 70.12 1 . 3407 I 2 4 3 70.13

1.3396

O -6 ? 1 70.20

1.3376 \ 5 1 3 70.3?

1.3346 ? -5 3 4 70.50 1 .3265 1 -4 2 7 71.00 1 . 3219 1 -5 1 7 71.29 1 . 3217 3 -1 1 8 71.29 X . O C U f 1 -6 0 6 71 . 36

1.3166 3 4 2 4 71.61

1.3076 3 -4 0 8 72. 18 1 .2902 6 1 3 6 73.31

1.2824 2 -6 2 5 73.83

1.2740 4 1 5 1 74.40

1.2703 2 6 0 2 74.66

d (A) / hkl 29(1 o A = 1.54056 A 1 . 256? 2 4 4 1 75 . 6M 1.2420 1 ~7 1 4 76.66 1 .2294 3 -I 5 3 77 . 59

1.2268 2 5 3 2 77.79

1.2244 1 -6 2 6 77.97 1 . 2 1 7 0 1 -5 .•^ 6 7B . 53

1.2147 1 ~2 4 o 78.71

1.2050 1 4 ? 5 79.47 1 . l'^69 2 -3 5 1 80.1?

1.1Q32 1 2 2 7 80.41

1.1913 1 -3 1 9 80.57

1.1677 1 f 1 6 82.55

1.1477 1 7 1 1 84.31 1 .1295 1 -2 4 7 85.9°

1.1163 1. 6 2 3 87.27

1.1129 1 -4 2 9 87 .60 1 . 0^47 1 ~3 5 b 8 9.44 1 • 0 887 1 0 6 0 90.07 1 .0840 1 1 1 9 90.57 1 .0795 1 4 4 4 91.0^ 1 . 0741 1 1 5 5 91 . 64

1.0615 1 7 3 0 93.05

1.0604 1 2

-2J 93.18 1 .0558 1 -8 2 4 f53.7n 1 .0498 -5 5 3 94.40 1 .0153 1 4 4 5 98.6^ 1 .0122 1 5 5 1 99. 1 0 1.0115 1 8 2 0 99.20

1.0000 1 -7 1 9 100.76

.9775 1 -3 3 10 104.00
Potassium Sulfate, ^2^2^!

Structvire

Monoclinic, C2/c (15), Z=4 [Lynton and

Truter, 1960]

Lattice parameters

a=l2.35±.005, b=7,31±,005, c=7 . 27± . 005 ?

,

3= 93°7'±4.5' [ibid.]

Density

(calculated) 2.58 g/cm= [ibid.]

Thermal parameters

Isotropic: K 1.77

S 1.12

0(1) 1.97

0(2) 2.00

0(3) 2.02

0(4) 1.34

Polymorphism

Hahle[1968] described a high-temperature

polymorph called the CL_form, and confirmed a transition temperature of 330 °C.

Scattering factors

K"^ , 0° [Berghuis et al., 1955]

S° [Tomiie and Stam, 1958]

Scale factor

[integrated intensities] 2.999 x 10*

Additional patterns

1. PDF card 1-717 [Hanawalt et al.,1938]

2. PDF 21-683 [Bazarova et al., 1968]

3. Hahle and Meisel, [1968]

Reference

Bazarova, Zh.G., G . K. Boreskov , L.M.Kefeli,

L.G. Karakchiev, and A. A. Ostan 'kovich.

(1968). Proc.Acad.Sci. USSR, Phys . Chem.

Sect. (English Transl.) 180, 421.

Berghuis, J., IJ. M. Haanapel, M. Potters,

B.O. Loopstra, C.H. MacGillavry, and A.

L. Veenendaal (1955). Acta Cryst. 8,478.

Hahle, S. and A. Meisel (1968). Z. Chem. 8,

241.

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457.

Lynton, H. and M.R. Truter (1960 ) . J. Chem.

Soc. 1960, 5112.

Tomiie, Y. and C.H. Stam (1958). Acta Cryst.

11, 126.

Calculated Pattern (Peak heights)

d (A) hkl ' ' 0 A = 1.54056 A

6.28 10 1 1 0 14.03

6.16 5 2 0 0 14.35

4.82 4'S -

1

1 1 18.40

25 1 1 1 18.92

3. 654 47 n 2 0 24.34

3.630 10 0 0 2 24.50

3 . 5 B

1

5 3 1 0 2 4.84

3.264 100 0 2 1 + 27.30

3.204 77 -2 0 2 27.82

3.153 15 3 1 1 23.28

3.144 14 2 2 0 28.36

3.083 75 4 0 0 2 8.94

3. 056 9? p 0 2 29.20

2.9] 5 44 ~2 2 1 30.64

2.R55 23 2 2 1 31 .30

2.612 16 ~3 1 2 34.30

2 . 576 1 0 2 2 34,80

2.491 7 3 1 2 36.02

2.415 5 ~4 0 2 37.20

2.3P0 1 3 0 37.60

2.356 14 4 2 0 38. 15

2 • 345 l'^ ? 2 2 38.35

2.277 4 ~1 1 3 + 39.54

2.270 2'T ~4 2 1 39.68

2.277 6 1 1 3 40.28

2.215 2 4 2 1 40.70

2.191 l'^ 5 1 1 41.16

2.096 12 3 3 0 43.12

2. 055 3 6 0 0 44 . 02

2.051 "5 -3 1 3 44. 12 2.018 6 0 2 3 44.88

2.006 2 -1 3 2 45.16

1 . 999 10 3 3 1 45.32

1.9fl7 1 3 2 45.62

1.943 2^ -2 2 3 46.70

1.940 2 4 4 2 2 46.80

1 . ft92 11 2 2 3 48.04

1.837 -3 3 2 49.58

1 .832 -6 0 2 49.72

1.R14 2

0 0 4 50.24

1.791 0 6 2 0 50 .94

1.772 1 0 4 1 51.52

1.767 2 -2 0 4 51 .63

1 .758 -6 2 1 + 51 .96

1.748 6 6 0 2 52. 2B

1.734 4 5 3 0 + 52.76

1.726 6 -5 1 3 + 53. 02

1.720 8 6 2 1 53.20

1.709 2 -2 4 1 53.53

1.697 1 2 4 1 53.98

99
Potassium Sulfate, ^2^2^ i ~ continued

d (A) / hkl 26(°)

A = 1.54056 A

1 .687 2 -7 1 1 54.34

1.672 ? 5 3 1 54,88

1 .654 3 4 2 3 55.50

1 . 632 1 0 4 2 56 . 32

1.602 -4 0 4 57.46

1.5Rfi 4 -5 3 2 + 58.04

1.577 3 2 2 58.48

1.573 2 4 4 0 58.66

1 . 569 1 2 4 2 58,82

1.563 1 3 3 3 5^.04

1.553 I 2 2 4 59. 46

1.545 0 -4 4 1 59.80

1.541 5 5 3 2 50. 96

1

1 • A D c 0 .1 4 4 4- n L) • Do 1.473 2 -6 2 3 63.04

1 .470 :^ -5 1 4 63. 18 1.458 ] 0 4 3 63.76

1.448 1 -8 0 2 64.30

1 . 438 1 1 3 4 64.73

1 . 430 4 -9 4 3 65.20

1 . 428 4 7 0 65.30

1.425 4 -1 5 1 6-5.42 1.409 7 2 4 3 + 66.30

1 . 358 1 -3 1 5 68 .52

1 . 364 7 1 3 68.74

i.s'^a -3 5 1 69. 12 1.351 5 -6 4 1

4- 69,52

1.349 •^ -7 3 2 + 69,64

1 . 345 1 5 2 69.86

1.335 ] -4 4 3 70.46

1.312 0 Q 1 1 71.92

1.301 1 8 2 2 72,62

1.2"5 1 -3 2 72,95

1 . 2 8 1 n 4 4 73,48

1.278 1 -5 3 4 74, 12 1.263 0 -5 1 5 75. 18

1.260 ^ -4 2 5 75,40

1.258 1 5 5 n 75.54

1.241 1 9 1 2 76.72

1.233 1 5 1 77,30

1.230 1 5 3 4 77,52

1.218 1 0 6 0 78,44

1.214 3 4 2 5 + 7P.78

1.204 ? -9 1 3 79,52

1.200 2 -2 0 6 79.90

1 .1^4 ^ q 3 0 80.32

1. 175 1 ? 0 6 81 .'50 1.172 1 4 4 4 + 82.16

1.151 1 -q 3 2 84.04

1. 148 1 n 2 6 84 , 28

Calculated Pattern (Integrated)

d (A) / hkl 2e(°)

A = 1.54056 A

6.29 9 1 1 0 14.07

6.17 4 2 0 0 14,35

4.82 4'+ ~ 1 1 1 18.39

4 . 689 C. J 1 1 1 18.91

3 . 655 0 2 0 24.33

3.630 7 0 0 2 24.51

3.583 6 3 1 0 24.83

3,275 2 9 -3 1 1 27.21

3 . 265 9 7 0 2 1 27 . 30

3.205 85 -2 0 2 27.81

3.182 1 -1 1 2 28.02

3.154 15 3 1 1 28.27

3.144 6 2 2 0 28. 36

3.083 82 4 0 0 28.94

3.055 10 0 2 0 2 29.20

2.915 51 -2 2 1 30.65

2.855 27 2 2 1 31.29

2.613 — 3 1 2 34 . 30

2.575 0 2 2 34.81

2 . 4 ° 2 8 3 1 2 36 . 02

2.415 6 -4 0 2 37. 1^ 2.390 7 1 3 0 37.60

2,357 1 1

1 ( 4 2 0 38.15

2,345 2

1

2 2 2 38 . 36

2 . 2'^0 ~1 1 3 39 . 5n

2.273 -1 3 1 39.53

2.269 24 -4 2 1 39.69

2.259 3 ""5

1 1 39.88

2.238 7 1 1 3 40.27

2.215 P 4 2 1 40.7]

2, 192 25 5 1 1 41.1'=; 2.096 15 3 3 0 43. 12 2,055 4 6 0 0 44.02

2.051 1 -3 1 3 44.12

2.018 0 2 3 44,8"

2.006 1 -1 3 2 45.16

1 .gqg 13 3 3 1 45.33

1 . 987 3 1 2 45,62

1 . 944 3'-> -2 2 3 46.69

1 . 940 13 4 2 2 46. 7'^

1 . P'32 1

'1 2 3 48.04

1 .837 S -3 3 2 49.57

l.«32 I -6 0 2 49.74

1.815 3 0 0 4 50.23

1.7^1 6 2 0 50.93

1.772 ? 0 4 1 51.53

1.767 -2 0 4 51 .6^^ 1.759 -6 2 1 51.95

1.757 1 -1 1 4 52.01

1.748 n 5 0 2 52. 2'^

100
Potassium Sulfate, ^2^2^! ~ continued

d (A) / hkl 20r)

A = 1.54056 A

1.733 5 5 3 0 52.77

1.731 1 1 1 1+ 52.8'=; 1.726 5 1 3 53.01

J") ~1+ 2 3 DO . U 6

1 .720 7 6 2 1 53.20

1.713 1 7 1 0 53.1+6 1.709 2 -2 1+ 1 53.57

1.697 1 1+ 1 53,98

1 7 fi "7 1 1 51+ . 31+ 1.672 3 3 1 51+, 88

1,65'+ 5 1+ 2 3 55,50

1 .632 1 0 1+ 2 56.3?

1.607 1 _ -I 3

•X0 57.30

1 . 603 ^ 0

ri4 T ( . + b 1.5B8 3 0 3 58.01+ 1.5S8 3 -2 1+ 2 58.05

1.577 1+ 6 2 2 58.1+7 1.572 1 '-+ 1+ 0 58.68

i • ODO J 2 1+ 2 58.8?

1.563 1 3 3 3 59.05

1 .553 1 2 2 1+ 59.1+6

1.51+5 3 -1+ 1+ 1 59.80

1 .51+1 5 D 3 2 S9.96

1L • Jc.O C. 1+ 0 1+ 60 . 51+ 1.528 3 1+ 1+ 1 60.56

1.471+ 3 -6 2 3 63.03

1.1+71 ? -5 1 1+ 63.1"

1.1+58 2 0 1+ 3 63.77

d ~P 0 2 61+ . 31

1 .1+38 1 1 3 1+ 61+. 77

1.1+30 5 -5 1+ 3 65.20

1.1+28 5 7 3 0 65.31

1.1+25 2 -

1

5 1 65.1+2

1 u n Q 2 1+ 3 66.2^

1.1+08 6 r> 3 66. 3?

1.1+07 ? -8 2 1 66.37

1.368 1. -3 1 5 68.52

1.361+ 7 1 3 68,75

-3 5 1 69, 1 2 1.351+ 1 3 3 1+ 69.37

1.351 5 _ /- ~b 1+ 1 69.52

1.351 1 -1 5 2 69.52

1.31+9 5 0 2 5 69.62

1.31+9 7 -7 3 2 69.61+

1.31+9 I 3 5 1 69.65

1.31+5 1 1 5 2 69.38

1.335 I -H 1+ 3 70.1+6

1.321+ 1 3 1 5 71.16

1.312 1+ 9 1 1 71.93

1.301 1 8 2 2 72.63

d (A) / hkl zec)

A = 1.54056 A

1.296 2 -3 5 2 72.95

1.288 1 0 1+ 1+ 73.1+8 1.278 1 — R -I,J

(jH 71+. 1?

1 5 7 n \ _pC- 1.263 1 D P 75.11+ 1.263 3 -5 1 5 75. 18

1.260 3 2 5 75.39

1.258 1 nu 75.51+

1 • r 4-

1

Q

1 pc 7 7 0 1.233 ?

cD

11 77.29

1 .230 1 5 3 1+ 77.53

1.218 2 0 6 0 78.1+3

1.211+ 1 7 1i

\\ 78.77

1 . P 1 u 4. q.

C. 5 78.78

1.201+ 3 -Q 1

-K

•J 79.51

1.200 2 -2 0 6 79.90

1 .191+ i( q 3 0 80.32

1 .188 1 80 . 85

1 1 7c; i • J. / J \

r>c U 0 Q 1 Q 1 1.172 1 '4 4- 82. 16 1.171 1 6 3 82.23

1.151 1 -9 2 81+. 0 3 1.149 ] 0 r>c 5 P1+.23

X . i H U 1 -2 p 5

1 . 139 -p 2 85. 12

1. 133 -7 I 5 85.24

1.137 I -1 5 1+ 85.27

1.137 1+ Q 5 85.31

3

1+ 6 0 n D • D 0 1.132 3 2 6 2 85.7°

1 , 130 2 1 5 1+ 85.93

1, 129 1 -5 5 3 06. 06

1,119 1 9 3 2 87.02

1,118 3 -7 1 R7.13

1,10a 1 11 1 0 R8. 07

1,101+ 2 . -11 1 1 88.46

1,0 99 1 7 3 1+ 89.02

101
Rubidium Oxalate Perhydrate, Rb2C204-H202

Structure

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

was determined by Pedersen [1967].

Lattice parameters

a=9.251, b=6.808, c=11.199i, 3=107.45°

[ibid.]

Density

(calculated) 2.892 g/cm^

Thermal parameters

Isotropic: Rb 3.95

Oi 4.61

Op 5.04

Og 3.72

C 4.30

Scattering factors

C°, Rb°, 0-1 [3.3.1A]

Scale factor

(integrated intensities) 4.195 x 10*

Reference

Pedersen, B.F. (1967). Acta Chem. Scand,

21, 779.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 *3

5.3R8 1^ 1i

1i Q 16.44

O 1 1 C. < _ 11 1

11

1 "7 r> n 17,00

77 1i

1i11 19.74

16 pc 1

1

riu 20.10

1. 199 33 -1 ] 2 21.14

1.051 66 0 P 21.92

3 . B 8 1 1 c. 25 . 52

3.f 04 12 nU 2

nU 26. 16

3.?57 8^ M> 11 1

"Z 27.36

3.24 3 100 0 2 1 27.48

2.990 83 0

0 0c 29.86

2. . 8 7 0

-t n

2

pc. 31.14

2.80 8 52 1

11 31.84

2.748 17 1 1 7 32.56

2.735 55 -? 2 1 + 32.72

2.701 3^ X

-J 1 U + 33. 14

0 "7 1 ci • 0 1 1 n nuLi + 33.52

2.606 56 0tr PC 34.38

2.589 32 — 11

1 L| 34.62

2.506 Q ? 2 1 35.80

2.4610 2 4

n C 36.48

r>c 3 / . y D 2.2962 1 p 39.20

2.2468 17 (1 P 40.10

2.2308 8 -3 1

tl 40.40

2.2067 14 n nu 40.86

2 . 1974 1

-)

11 T n 41.04

2.1802 4

7 11 p 41 .38

2. 1243 5 ~ 1 1 R 1. 42.52

2.1008 5 0 2

t+ 43.02

2. 0878 7 ~1 3 d 43.30

2 . 024B 20 ~4 0 4 44 . 72

1.9812 36 1 3 2 + 45.76

1.9585 13 -3 1 5 46.32

1 .Q364 1 -1 3 3 46.88

1.9133 6 3 1 3 47.48

1 . 9073 5 -4 2 1 47.64

1.8725 7 1 1 5 48.58

1.8553 5 ~2 0 cD 49.06

1.8511 10 (4 pc 0 + 49. 18

1.8469 8 -2 2 5 49.30

1 .8434 -4 2 3 49.40

1.B274 ? -3 3 1 49.86

1 .8098 0 2 5 50.38

1 .8058 7 -3 3 2 50.50

1.7971 5 3 3 0 50.76

1.7919 4 -1 1 6 50.92

1.7846 1 -5 1 2 51.14

1.7692 2 -5 1 1 51 .62

1.7628 7 -1 3 4 51.82

102
Rubidium Oxalate Perhydrate, Rb2C204-H202 - continued

d (A) I 20r>

A = 1.54056 A

1 .7515 1^ 4 2 1 f 52.18

1.7404 p -4 2 4 52.54

1.7197 1^ 1 b 53.22

1 Q 1 O I . O O i cl ] R (i R tl D H- • D 4 1.6359 5 "3 4 4- 56. IB 1.6295 4 -p 2 6 + 56.42

1 .6140 7 2 5 + 56.93

1.6055 1

1

t 1 D 57.34

1 Q 1=; Q ~ ?

1 7P 1.5691 o /i4 58.80

1.5443 6 -1 1 7 59.84

1.5410 7 -6 0 2 59 .98

1.5373 3 f) 4 6 0.14

1.5123 p — p 61.24

1.5052 1 1 61.56

1.50 21 3 2 0 6 61.70

1.4951 4 n 4 62.02

1.4802 2

-J

,1 1 D 62.34

1 h *7 Q "I

) O

c. 4 2 nd » 1 o

1 .4467 2 _ O 2 64.34

1 .4336 S -5 3 2 + 65.00

1.4026 2 1 1 7 + 66.62

1.3993 3 6 66. BO

4

"7J + b ' . 1

1 u 1.3916 p 1

-li> + 67.22

1.3879 3 2 1 67.42

1 .3786 3 3 4 67.94

1.3757 p _ C

T> 3 4 68. 10

ft4- 2 4- o o • D U 1.3572 1 2 7 69.16

1.3^55 5 -1 1 8 69.26

1 . 3497 3 1 7 + 69.60

1.3460 2 c: 4

cD 6Q.82

1 '^fJ.ll I • .54- 4- D

o _ />M- 4 3 69.90

1.3356 4 1 3 6 70 ,44

1.3323 3 -4 n 8 + 70.64

1.3278 3 1 5 1 70.92

1.3203 1 b 0 71 .38

1 1 A Q 2 D

"7 1 c n

' -I . b U 1.3076 2 4 1 72.13

1.2781 2 -1 5 3 + 74.12

1.2764 3 5 3 2 + 74.24

1.2545 1 ~6 2 6 4- 75.76

1 .2520 o 4 2 5 75.91+ 1.2503 1 -5 3 6 76.06

1.2475 1 -4 4 5 76.26

1.2456 p -3 5 1 76. 40

1.2431 2 -7 1 5 76,58

1.2347 1 2 2 7 77.20

1.2172 1 -3 1 9 78.52

Calculated Pattern (Integrated)

d (A) /

A = /. 54056 .-l

5.390 1=» 1 1 0 16,4^

5.212 2 2 -1 1 1 17.00

4 . 4'-'3 B3 ] 1 1 19.74

4.413 1 6 2 nu g 20.11

ii 1 Q rt H . J ^ o 36 — 1X

11 p 21.14

4.050 7^^ -2 0 2 21.93

3. 488 -> 1 1 2 25.51

3.404 13 n p 0 26.16

3 . 258 96 -] 11 3 27.3^

3.243 10 0 0 p 2 7.48

2.990 9B 2 n 2 29.86

2.871 3 n 2 2 31.13

2.808 62 -3 ] 1 31 . 84

2.749 1 8 1 3 32.55

2 . 735 49 -p cp 32 .72

2.732 3'1 -3 1 2 32.76

2.700 47 3 1 0 33. 1^

. O " J 3 2 p Q 33.21

6

0 Q 33.52

p . i;, t,

fl . o o o \ — p 1

33. 58

2.606 7') -2 2 2 34.39

2.589 37 -1 1 4 34.61

1

2 P \ 35.7°

5fl .* Q.H u P£_ nI J 3

1X

1 36.46

^ • 4 D U / p A nu c. IO 36.48

2.3679 12 -P 2 3 37.97

2.2966 1 -4 0 2 39.19

di . d D 2 ocl p 40.11

p p n A q — 1X 40.40

p o n 1 8 q. 1

nu 40.87

2. 1*^78 22 1 3 0 41.03

2.1 B04 5 3 1 2 41 . 3"

p 1 p [1

7 — 1 1V 42,52

P 1 P 1 7 11

•X311 42.57

^: • 1 u 1 ^

nu 4 43.01

2.0881 9 -1 3 2 43.29

2.0310 1 2 0 4 44.58

p . n p R

2 B ~4 p 4. 44.71

1 Q R 1 f> i . y o X b p c. -I 45 .75

1 Qft 1 1 i . n X J ? B 11 p 45 . 76

X . ^ " D 4 J.1 B) 1X 46.32

1.9361 1 -1 3 3 46,89

1.9131 8 3 1 3 47,49

1 .9068 4 -4 2 1 47.65

1.8724 10 1 1 5 48.59

1.8556 6 -2 0 6 49.05

1.8526 2 4 0 2 49. 14

1 .8514 q 4 2 0 49.17

1.8472 3 -2 2 5 49.29

1.8435 9 -4 2 3 49.40

103
Rubidium Oxalate Perhydrate, Rb2C204 -14202 - continued

d {A) I hkl

A = 1.54056 A

1.8?7S 2 -3 3 1 49.86

1.8097 9 0 2 5 50 . 38

1 .8060 5 -3 3 2 50.1+9

1 7 Q Q 6 3 3 0 50.77

1.7^13 3 -1 1 6 50.94

1 .781+6 1 -5 1 2 51.14

1.7691 2 -5 1 1 51 ,62

1.7629 10 -1 3 4 51 .82

1.7516 10 4 2 1 52. 18

1.7511+ 7 -5 1 3 52. 18

1 . 7401+ 0 -4 2 4 52 . 54

1.7200 1 -3 1 6 53.21

] .6816 S 3 1 4 54.53

1 . 6808 4 0 4 1 54 . 55

1.6382 2 1 3 4 56.10

1.6361 7 -3 3 4 56. 17

1 .6292 5 -2 2 6 56.43

1.6272 I 4 2 2 56.51

1.6160 I 3 3 2 56 .94

1.61 56 5 5 1 1 56.95

1.611+7 6 -4 2 5 56.98

1 .6051+ 1 1 1 6 57.34

I.506O 6 -2 4 1 57.72

1.5691 4 -2 4 2 58.80

1 .51+66 3 2 4 1 59.74

1 . Si+i+5 7 -1 1 7 59.83

1.51+25 1 2 2 5 59. 9P

1 . 51+13 7 -6 0 2 59.97

1 . "^356 0 4 3 60.21

1.5123 3 -2 4 3 61 .24

1.5055 2 2 61.55

1.5023 2 0 6 61 . 6"

1.4951 4 0 4 62.02

1.4881 3 1 5 62 .35

1 . 4792 1 2 4 2 62.77

1 .4709 1 nu 0 63.16

1 . 4465 4 -2 2 7 64 . 35

1.4370 I -1 6 64.83

1 .4353 1 0 4 4 64.91

1.4336 7 -5 3 2 65.0 0

1.404] 1 — w C p 66 .54

1.4^27 I 1 7 66. 52

1 . 3994 3 -3 3 6 66.79

1 . 3963 1 -6 2 3 66.96

1 . 3954 -I p 4 3 67.01

1.3932 1 5 3 0 67.13

1.3910 2 5 1 3 67. 2"^

1 . 3879 4 -6 2 1 67.42

1 . 3785 3 3 3 4 67.94

1 .3760 p -5 3 4 68.0 8

d (A) 1 / hkl 2dn

A = 1.54056 A

1 . 3689 3 4 2 4 68. 4Q

1.3^72 2 -4 2 7 69. 16

1.3555 2 -1 1 8 69.26

1 . 3501 -6 0 6 69. 58

1.3494 3 -5 1 7 69.62

1.3476 1 4 4 0 69.72

1 .3460 1 -2 4 5 69.82

1.3445 p -4 4 3 69.90

1.3356 6 1 3 6 70 .44

1.3355 1 0 0 B 70.45

1.3332 3 -4 0 8 70.59

1.3313 0 4 5 70.70

1.3276 5 1 5 1 70.93

1.3204 6 0 2

1 .3168 -J -6 2 5 71 .60

1.3076 3 4 4 1 72. 18 1.2783 3 -1 5 3 74. 11 1.2775 1 -7 1 4 74.17

1 . 2764 3 5 3 2 74.24

1.2752 1 -7 1 1 74.32

1.2550 1 ~6 2 6 75.73

1.2543 1 -2 4 6 75. 7^^ 1.2520 2 4 2 5 75.94

1 . 2502 1 -5 3 6 76.06

1 . 2476 1 -4 4 5 76.25

1 .2455 p -3 5 1 76.41

1.2431 1 -7 1 5 76.58

1.2347 2 2 2 7 77.20

1.2171 1 -3 1 9 78.52

1 .1952 1 3 1 7 80.25

1 . 1918 1 7 1 1 80.53

1.1811 1 -1 3 8 81.41

1.1650 1 -2 4 7 82.78

1.1610 6 2 3 8 3. 13

1 .1378 1 -4 2 9 85.21

1. 1347 ] 0 fS 0 85.51

1 .1333 1 -3 5 5 85.63

1 .1284 1 -7 3 4 86. 10

1 . 1243 1 3 5 3 86.49

1 .1209 1 0 2 9 86.82

1.1171 1 1 1 9 87. 19

1 . 1 1 59 2 1 5 5 87.30

l.in33 1 -5 3 3 88.55

1.1021 p 7 3 0 88.58

1 n Qa Q 11 -8 2 3 qq , 1+ p

1.0939 1 -6 4 5 89.52

1 .0836 0 -5 5 3 50 . 0«

1 .0608 1 2 6 2 Q3. 12 1.055Q 1 4 4 5 93.69

1 . 0535 1 5 5 1 ^3.96

104
Sodium, Na

Structure

Cubic, Im3m (229), Z=2. The structure was determined by Hull [1917]

Lattice parameters

a = 4.2908 k ± ,0005. (published value,

a = 4.2906 1 ±,0005) [Aruja and Perlitz,

1939]

Density

(calculated) 0.966 g/cm'^

Thermal parameters

Isotropic, overall B=2.0

Polymorphism

Sodium-has a face-centered cubic structure at -195 °C [Barrett, 1948]

Calculated Pattern (Peak heights)

d (A)

3.0335

2.11+55

1.7515

1.5172

1.3568

1.2387

l.lt67

1.0113

.9595

.81+15

100

15

23

5

6

1^

2

1

1

hkl

0

0

10

0 +

2

1 +

1 +

0 +

1 +

1 +

= 1.54056

29. U2

t2.08

52. 18

61.02

69. 18

76.90

81+. 1+0 99.22

106.80

132.52

159.00

Scattering factors

Na°[3.3,lA]

Scale factor

(integrated intensities) 0.09447 x 10'*

Additional patterns

1. PDF card 1-850 [Hanawalt et al.,1938]

2. Hull [1917]

Reference

Aruja, E.and H. Perlitz (1939). Z. Krist

100, 195.

Barrett, C.S. (1948). Am. Mineralogist 33,

749.

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

(1938). Ind. Eng. Chem. Anal. Ed. 10, 457.

Hull, A. W. (1917). Phys. Rev. 10, 661.

Calculated Pattern (Integrated)

d (A) I hkl 2e(^)

0 X = 1.54056 A

3.031+1 100 1 1 0 29.41

2. 11+51+ 16 2 0 0 42.08

1.7517 29 2 1 1 52. 17

1.5170 3 2 2 0 61.03

1.3569 4 3 1 0 69. IP

1 .3569 4 0 1 3 69. IR

1 .2386 2 2 2 2 76.91

1 .11+68 4 3 2 1 34. 4 P

1 .11+68 4 1 2 3 84.4 0 1.0113 1 3 3 0 99.22

1.0113 4 1 1 99.22

.9591+ 1 4 2 0 106.80

.9591+ 1 0 2 4 106.80

.911+8 1 3 3 2 114.71

.8759 1 4 2 2 123.15

.81+15 1 4 3 1 132.52

.pi+15 1 1 3 4 132.5?

.7834 2 1 2 5 159.01

.7834 0 5 2 1 159.01

105
Sodium Calcium Carbonate Hydrate, pirssonite, Na2Ca(C03)2'2H20

Structure

Orthorhombic , Fdd2 (43), Z=8. The structure was determined by Corazza and Sabelli [1967]

.

Lattice parameters

a=11.32±0.02, b=20.06+0.02, c=6.00±0.02Jl

[Evans, 1948]

Density

(calculated) 2.3 60 g/cm°

Thermal parameters

Isotropic [Corazza and Sabelli , 1967]

Scattering factors

H° ,Na° ,Ca° ,C° ,0° [Cromer and Waber,1965]

Scale factor

(integrated intensities) 6.393 x 10*

Additional patterns

1. PDF card 2-1051 [Dow Chemical Co.,

Midland, Michigan]

2. PDF card 22-476 [Fahey and Mrose,

1962]

Reference

Corazza, E. and C. Sabelli (1967) .Acta Cryst.

23, 763.

Cromer, D.T. and J.T. Waber (1965) . Acta

Cryst. 18, 104.

Evans, H.T.,Jr. (1948). Am. Mineralogist

33, 261.

Fahey, J.Jo and M.E. Mrose (1962). U.S.

Geol. Surv . Profess. Paper 405, 1.

Calculated Pattern (Peak heights)

d (A) / hkl

'\ - I.b4UD0

5.1?. 100 1 1 1 17.30

5.01 4- ' fl n

L' if* DO

(+.93 74 2 2 0 17.98

i+. 15 14 1 3 1 21 .38

3.75 5 ? 4 0 23.63

3.?0 4 0 1 5 1 27.86

3.16 5 8 1

J. \ d n . (T D 2.8P 4^ 3 3 1 + 31 .00

2.S8 41 0 2 2 31.08

2.33 7 4 0 0 31.58

2.7? 53 4 2 0 32.85

2 . 65 9

1

2 f) 2 2.56 93 2 2 2 34.98

2 . 5? 33 1 7 1 35.53

2.51 77 0 8 0 35.78

2.50 81 3 5 1 35.90

2 . 34 R p ti ? JO • ^

o

2.29 28 2 8 0 39.26

2.23 4 0 6 2 40.36

2.16 12 4 6 0 41.78

2.13 53 3 7 1 42,34

p • 1 1 Ob 11

1

J. t±o on

2. OR 3 2 6 2 43,54

2.05 15 1 9 1 44,04

2.02 64 4 2 2 + 44.92

1 .960 1 1 1 3 46,28

oci 11 nU

tiH ft" • J.inu 1.877 10 4 8 0 48,46

1.873 9 5 5 1 48,58

1.854 12 6 2 0 49,10

1.P27 5 3 9 1 49.86

J ) Qo J u U 4- 1.768 48 1 5 3 + 51 ,66

1.763 28 3 1 3 51 .82

1.753 8 4 6 2 52. 14 1.725 4 1 11 1 53,06

1 7n ft 1 J 3

7o

1.a D .J • b U 1.704 17 5 7 1 53,76

1 .668 9 0 10 2 55,02

1 .643 4 6 6 0 55.92

1.636 4 4 10 0 56.16

1.623 5 1 7 3 56,66

1.603 3 2 12 0 57,44

1.599 7 2 10 2 57,58

1.597 4 6 0 2 57,68

1.591 2 4 8 2 57.90

1 .584 1 3 11 1 58.20

1.577 3 6 2 2 58.46

1.557 6 7 1 1 59,32

1.535 5 5 9 1 60.22

106
Sodium Calcium Carbonate Hydrate, pifssonite, Na2Ca(C03)2 •2H2O - continued

d (A) I hkl 2dC)' 0 \ = 1.54056 A

13 6 4 2 + 60.82

1.R07 2 6 p 0 61.46

n 3 7 3 61 .62

1.500 0 n 4 51 . 73

1.U63 6 3 63.56

l.(+55 2 7 5 1 63.92

l.^tl 5 6 6 2 64.62

l.'+37 11 1 0 2 + 64.84

1

J. .

tl^ 1I H. J p n 0 + D " 0 1.393 p j> 1+ 67. 14

1 .3R9 7 3 13 1 67.34

1.3'^6 4 3 q 3 67.54

1.382 2 5 1

1 67.74

1 . ^74- ? 6 1 0 0 68.13

1.371 0 7 7 1 68. 36

1.362 3 8 4 0 63.90

1.330 5 2 6 4 70.76

1.311 4 14. 4 71.73

5 1 15 1 +

1 . 287 1 0 n, 1+ 73.50

1 .2«1 4 4 4 4 73.90

1.279 Q 7 9 1 + 74.08

1.269 1 3 11 3 74.74

1,950 2 ;5 14 2 75 . 34

1.255 3 7 1 3 75.72

1.251+ 2 0 16 0 75. PO 1.247 ] 5 13 1 76.28

p 5 9 3 76.52

1.236 1 7 3 3 77.12

1.234 3 3 1

1 77,28

1 .232 3 4 6 4 77.38

1.229 4 9 1 1 77.64

1.215 5 13 78.72

1 p n n ? 7 5 3 1.1=55 3 D p 80.26

1.186 2 7 11 1 81.00

1.176 2 4 14 2 81.86

1.175 2 X1 nu 81.90

1 1 79 p QOtT0 • 00C U

1 .166 1 n 82.68

1 .162 p 3 13 3 83.02

1. 158 2 5 11 3 33.40

1.155 4 6 12 2 83.63

1.152 3 7 7 3 83.96

1.146 1 4 16 0 84.44

1 .144 4 1 5 5 + 84.68

1.141 3 6 14 0 + 84.92

1.133 2 2 16 2 85.64

1.127 4 3 3 5 36.22

1.106 4 1 15 3 88.24

d (A) / hkl 26n „ A = 1.54056 A

1.100^ ? 3 5 5 88.92

1 . O^i 1 7 q 3 89.38

1.093 p 2 1'' 0 89.58

1 . 0 R 0 1 1 2 0 91.00

] .078 3 0 9 1 9] .26

1 . 075 2 5 13 3 91 .54

1.063 1 9 1 3 92.84

1 . 1162 1 3 7 5 92.98

1 • (1 Q 1 10 0 2 1.047 71 5 3 5 94.72

1 . 038 4 4 12 4 95.76

1 . 036 4 10 4 2 + 96.06

1.031 p 5 17 1 96.70

1.029 1 Q 3 96 . 92

1.028 1 2 18 2 97.04

1.020 1 9 11 1 98. 04

1 . f) 1 9 1 2 14 4 98. 18

1.013 2 11 1 1 + 99.00

1.010 2 10 2 99.44

1.008 5 a 4 99.62

1 . 003 2 3 19 1 + 100.40

.998 1 5 15 3 101.04

.995

j

[1 pc 5 101 .44

. 985 2 Q 5 102.92

. 983 1 1

5 1 103.12

. 980 4 18 2 + 103.62

.976 1 10 8 2 104.23

.Q75 7 1

3 104.40

. 962 0 1

+ 1 06 . 3R

.Q60 1 g, X1 Rn Q 106.78

.957 1 5 9 5 + 107.14

.955 1 11 7 1 107.34

. 955 8 1

2 107.60

. 952 p p 14 X1 nu An . nu nu .945 1 5 X1 Q^ 1X 109.24

.944 1 1 13 5 109.33

. 941 7 17 1 109.80

.940

J

1 2

1 110.04

. <339 t| c. 5 X i I' • c 0 .933 1 2 c u 2 110.38

.936 1 10 10 2 110.68

.919 1 3 13 5 + 113.94

.917 2 8 6 + 114.36

.908 6 14 4 1- 116.04

.906 9 15 1 116.52

.896 12 2 2 118.50

.895 0 10 6 + 118.80

.890 1 15 5 119.30

.886 11 11 1 120.70

. 886 6 20 0 120.36
Sodium Calcium Carbonate Hydrate, plrssonite, Na2Ca(C03)2'2H20 - continued

Calculated Pattern (Integrated)

d (A) / O

5.13 90 1 1 1 17.2"

c n 1 D . U 1 34 t

' 4 0 1 ^ . b ' 4,93 64 2 2 0 17.98

4.15 13 1 3 1 21.37

3.75 3 2 4 0 23.60

3.20 41 1 5 1 27.85

J • I ^ 6

1

-J 1

11

OP, ? 7 2.8R 47 3 3 1 31.00

2.B8 3 ? 6 0 31.04

2. 87 12 0 2 2 31 .09

2.83 q 4 P 0 31. 5P

55 4 U O A f-^

. J r • o o 2.65 100 2 0 2 33.79

2.56 9 3

r) 2 2 34.90

2.52 31 1 7 1 35.58

2.51 74 0 B 0 35.78

^: . dU 6'! -I 5 1 2.34 o 2 4 2 38.38

2. 29 3 2 8 0 39.27

2.23 4 0 6 2 40.36

2. J 6 14 4 6 0 41 .78

2.13 61 3 7 1 42 • 34

2.11 4'1 5 1 1 42 .90

2.08 3 p 6 2 43.54

2.05 17 1 9 1 44.04

2.02 1 T 5 3 1 44.86

2.02 68 4 2 2 4 4.95

1.960 5 1 1 3 46. 2R

1.891 16 2 10 0 48. on 1.089 IS 1 3 3 48. 1?

1 .«77 11 u 8 0 48.46

1 . 873 ' 4 5 5 1 4 8.56

1.854 14 6 p 0 49. 0"

1 . 82S 4 3 9 1 49.85

1 .B?2 38 2 8 2 50.0 3

1.768 6 0 1 8 3 51.66

1.766 1 6 4 0 1.760 4 ^ ] 3 51 .90

1 .753 n 4 6 2 52. 13

1.724 s 1 11 1 53.06

1.708 16 3 3 53.60

1.703 15 5 7 1 53.77

1.668 11 0 10 2 55.02

1 .643 5 6 6 0 55.91

1 .637 5 4 10 0 56. 16

1 .623 7 1 7 3 56.66

1.60 3 3 2 12 0 57.43

1 .60 0 7 2 10 2 57.57

1.597 2 6 0 2 ^,7.67

1.591 2 4 B 2 57. Ql

d (A) / hkl 260

\ — 1 a /\ ~ I .O'*uoo *i

1 . 584 J 3 11 1

Rft - P 1

1 . 577 4 b 2 c. c;DOQ •

/IM- 7/

1 d C 7 1.56/ Q 7 1 1 ^Q "^1 J " • J i 1.S35 5 5 9 1 60.22

1 .522 2^ 6 4 2 60.82

1.521 1 7 3 1 ^ n Q 7 60 . / 1.508 1 b 8 u b 1 » n 1.504 7 3 7 3 b i . b 1 1.500 4 0 0 4 61.80

1.463 8 5 3 3 63.56

1 .455 p 7 5 1 Q 0 1.441 ( b 6 <L n 4- • 0 ri 1.437 3 0 4 4 c ti ft 0 1.437 11 4 10 2 1.435 4 2 2 4

1.415 4 p 0 0 00 • 1.414 1 P 12 2

id c n b D • Ll :^ 1 . 393 3 2 4 4 1.389 9 3 13 1 67.34

1.385 1 3 9 3 67.60

1 . 382 3 5 11 1 67 • !^

1 . 374 3 6 1

0

0

id D 10 1.371 1 7 7 1

ft D ^ • 0 0 1.362 5 8 4 0 68.

1 .338 1 1 11 3 70.2°

1.330 3 ? 5 4 7 n 7 7 1.314 S 4 ? 4 7 1 7 A 1.298 1 4 12 2 7P A P 1.2'^7 n. 1 15 1 72.8^1 1.287 ? 0 p 4 73.51

1.281 5 4 4 4 7 on

1 . 279 1

0

7 9 1 7 ?i n 7

1 .278 1 4 14 0

7tl 11 1.269 3 1] 3 74.74

1 . 260 3 2 14 2 75.34

1 . 255 4 7 1 3 7 c; 70

1 . 2'^4 p 0 16 0 7 HI

1 . 247 5 13 1 76 .

2

1 .244 5 9 3 76.63

1 .236 7 3 3 77. 11

1 . 234 4 3 15 1 77 .28

1.232 2 4 6 4 77 "x n 1.229 5 9 1 1 77.64

1 . P 1 s >5 1 13 3 78.71

1.200 4 7 5 3 79.87

1 .1^5 4 6 2 80.25

1.186 3 7 11 1 81.00

1.176 2 4 14 2 Rl . 84

1 . 1 75 ? 2 10 4 81.91

1 .172 p 4 8 4 82.20

108
Sodium Calcium Carbonate Hydrate, pirssonite, Na2Ca(C03)2 -2H2O - continued

d (A) / hkl

A = 1.54056 A

1 . 166 6 2 4 82 .68

1 . 162 4 3 1

3 83.01

1 . 158 3 5 11 3 83.40

1. 155 6 6 12 2 83.68

1.152 2 7 7 3 83.97

1 . 1 46 1 4 16 0 84.44

1

,

4 1 5 5 84.67

1.143 2 6 4 4 84.72

1.142 1 3 1 5 84.86

1.141 1 6 14 0 84.92

1 . 133 3 2 16 2 85.63

1.127 6 3 5 86.21

1.116 1 0 12 4 87.25

1.108 3 6 6 4 88. 11 1.107 3 3 17 1 88.20

1.106 5 1 15 3 88.25

1.106 1 n 1 0 1^ 88.31

1.100 2 3 5 5 88 . 92

1.095 ? 7 q 3 89.39

1.0^3 p 2 18 0 89.57

1.080 8 12 0 90 . 9'^

1 . 079 1 g 1 0 2 Ql , 1 1 1 . 078 5 9 9 1 91.26

1.075 1 5 13 3 91 . 52

1.063 1 9 1 3 92.85

1 . 062 1 3 7 5 Q2 . 98

1 .059 ? 10 2 93.32

1 . 053 1 10 2 2 94. 00

1.047 3 5 3 5 04. 71 1.039 7 4 12 4 95. 75

1.036 4 10 4 2 96.03

1 . 035 r> 7 1 1

JL 3 96.16

1.031 4 5 17 1 96.70

1 .029 I 9 5 3 96.^32

1 .027 1 2 18 2 97. 14 1.024 1 8 2 4 97 ,58

1.020 0 9 1

98.04

1.019 1 2 14 4 QB , 1 9 1.013 2 1

1 1 ng.oo

1.012 1 1 17 3 99. 10 1.010 10 6 2 99. 44

1.008 10 8 4 4 99,6?

1.003 1 0 20 0 100.34

1.003 1 11 3 1 10 0.37

1.002 0 3 19 1 100.4?

.998 1 5 15 3 101.05

.995 1 0 2 6 101.45

.985 2 2 0 6 102.93

.983 1 11 5 1 103. 1

.980 4 4 IR 2 103.62

d (A) / hkl

0 ^ / 0 I

A = 1.54056 A

. 980 2 2 2 6 103.52

. 976 1 10 2 104.28

.975 1 7 13 3 104.41

.969 1 3 11 5 105.32

.966 1 2 4 5 105.72

. 963 1 7 1 5 10 6.31

. 962 1 9 1

106.35

. 962 2 0 16 4 106.40

.960 1 6 18 0 106.79

.958 1 0 6 6 107.03

. 957 1 5 9 5 107.12

. 956 2 11 7 1 107.34

.954 3 8 14 2 107.61

.952 1 8 8 4 107. Q9

.945 1 5 19 1 109.21

. 944 3 1 13 5 109.37

. 941 2 7 1 7 1 109.81

.940 1 1 21 1 110.04

.939 1 4 2 6 110.2"

. 938 1 2 20 2 110. 3'3

.937 1 10 10 2 1 10.66

.927 1 5 1

3 1 12.35

. 923 11 9 1 113.10

.919 1 9 11 3 113.80

.919 1 3 13 5 113. 94

.917 5 11 5 114.36

.917 3 2 p 6 1 14.36

.^16 1 7 15 3 114.45

.908 3 6 14 4 116.03

.907 2 4 6 6 116.17

.906 1 0 15 1 116.5?

. 900 1 10 2 4 117.73

. 896 2 12 2 2 118.50

.895 3 0 10 6 1 18.79

.895 2 10 12 2 118.85

.890 I 1 15 5 1 19.79

.889 1 1 0 14 120.04

. *<86 11 11 1 120. 68

.886 1 6 20 0 1 20 .85

.884 1 2 18 4 121.33

.883 3 12 (; 0 1 < ± . T

• 876 fi. 12 4 1^3.01

. 875 ? 7 19 1 12 3.46

. 874 1 5 13 5 1 23.64

.872 3 10 6 4 124.03

.R70 4 6 4 6 1 24.56

. 869 1 3 15 5 124.81

.869 1 12 6 2 1 24.86

.867 1 9 ] 5 125.25

.863 ] 5 IQ 3 1 26.35
Sodium Molybdenum Oxide, Na2Mo20

Structure

Orthorhombic, Cmca (64), Z=8. The structure was determined by Seleborg [1967]

„

Lattice parameters

8=7.164±0.006, b=11.837±0.004, c=14.714±

0.002A. (published value: c=14 , 7l3± . 002A)

Density

(calculated) 3.725 g/cm^

Thermal parameters

Isotropic [ibid.]

Scattering factors

Na Mo'3 + 0 [3.3.1A]. The values for

Na"^ and Mo^"^ were corrected for the real

part of the dispersion correction, using

Af=0.1 and Af=~0.5 for the sodium and

molybdenum respectively.

Scale factor

(integrated intensities) 32.52 x 10*

Reference

Seleborg, M. (1967). Acta Chem. Scand.21,

499.

Calculated Pattern (Peak heights)

d (A) / hkl 2d(°)

A = 1.54056 A

7.36 3n 0 0 2 12.02

5.92 12 0 2 0 14.96

5.65 4 1 1 1 1 5.66

5.49 100 0 2 1 16.14

a. 706 91 1 1 2 10. B4

4.609 4 4 0 2 2 19.24

3.B28 3 1 1 3 23.22

3.776 54 0 2 3 23.54

3. 678 6 0 0 4 24. 18

3.363 2 1 3 1 26.48

3.220 68 2 0 2 27.68

3.153 66 1 1 4 28.28

3.125 82 0 2 4 + 28.54

3. 064 92 2 2 0 29. 12

3.000 3t 2 2 1 29.76

2.959 9 0 4 0 30.18

2.901 15 0 4 1 30.80

2.829 1 2 2 2 31 .60

2.746 10 0 4 2 32.58

2.635 14 0 2 5 34.00

d (A) / hkl 26(°)

0 A = 7 sdn5f^ 4

? . 599 1

1

p p 3 34.48

2.566 1 ° 2 n 4 34 . 94

2.534 1 3 0 4 3 35.40

2.518 11 1 3 4 35.62

2.452 3 0 0 6 36.62

2.354 I 2 2 4 38.20

2.305 21 0 (4. 4 39.04

d . C. D . 3 0 2 0 39.76

2.254 6 2 4 1 39.96

2.231 4 3 1 2 40.40

p . T P p 1 5 1 4 0.56

? • 1 4 Q 1

6

5 2 42.00

f-, 2 c 5 42.56

2.113 ? 3 1 3 42.76

2. 0B7 5 n 4 5 43.32

• U O 1 0 2 4 3 43.72

'> n ti C. • U 4- O 1 5 3 44.30

3 3 1 + 44 • 74

1 . 988 2 1 1 7 45.60

1.980 q 0 2 7 45.78

1 . 975 24 3 1 4 + 45.92

1 . 969 1

5

3 3 2 46.05

1.939 1 2 4 4 46 . 82

1.915 13 2 b 47.44

1 .906 4 0 6 2 47.68

1 .886 1 3 3 3 48.22

1.839 p 0 0 8 49.52

1 . 803 13 2 4 5 50.58

1 .798 1 3 7 50.74

1 . 7^1 18 4 0 0 50 > 94

1 7 O 7 1 3 3 4 51.08

cJ1X1i 00 51 . 86

1.757 6 0 2 8 52 . 02

1.734 2 2 2 7 52.76

1.714 3 0 4 7 + 53.42

1 *? n ,.J 4 2 1 53.80

1 • b o ic 1 A i D p D p 54 .50

J. • D ' U P Q 2 4 6 + 54 . 92

1.639 5 3 2 56.08

1.636 7 2 0 8 56.18

1 7 p i| 2 6 3 56 . 34

D g 56 . 64

4 2 3 56.84

1.610 2 4 0 4 57.16

1.606 7 1 7 2 57.32

1 c;. 7 1 • D f D 1 0 2 9 58.52

1.564 7 2 6 4 + 59,00

1 .554 n 4 2 4 59 .44

1.546 6 2 4 7 59.78

1.537 13 0 6 6 60. 14

1 .529 3 3 5 4 60.50

1.524 4 4 4 1 60.72

1.502 3 1 7 4

' 61.70

110
Sodium Molybdenum Oxide, Na2Vlo20y - continued

rla /A \ {A) J1 hkl zec) ^ A = 1.54056 4

1 .500 4 4 4 2 61 .BO

1 . 4"! \ 4 2 5 + 62.68

1 . M 72 ."5 n 1-1 1 63.10

1

.

'+ 6 3 '+ 4 3 63.56

1.4-50 .1 0 <1 2 54 . 1 6 1.446 7 3 1 8 + 64.36

1.443 7 2 2 9 64.54

1.431 1 1 1 0 65.14

1.427 n 2 10 65.32

1.423 3 1 5 3 65.52

1.414 4 4 4 4 66.00

1.405 1 4 ? 6 66.50

1 . 397 5 1 2 66.94

1 . 373 1 0 P. 4 6P .26

1.367 5 3 3 8 + 63.60

1.361 5 2 0 1 0 + 68.92

1.358 3 4 4 5 6Q. 12

1 . 356 3 3 7 2 6^1.20

1 . 354 f.. 1 3 1 0 69.36

1 . 328 4 4 2 7 + 70.88

1.326 6 4 6 0 + 71.02

1.326 5 3 2 71.04

1.317 3 P 3 t- 71.56

1.305 2 n p, 2

•1- 72.36

1 .292 > 3 7 4 73.18

1.2B3 1 4 0 8 73.73

1 . 274 2 1 9 2 74.40

1 . 265 1 5 3 4 75.04

1 .259 3 C- 6 8 75 .42

1 .251+ 4 2 B 75.80

1.246 1 3 1 1 0 76.38

1 .241 2 3

i:; 4. 76.74

1.238 4 4 7 76 . 96

1.231 1 1 5 10 77.46

1.226 4 0 1

+ 77 . B4

1.220 1 1 9 4 73.28

1.219 1 0 ix 1 1 78.38

1.209 ? 5 5 2 + 79. 14

1 . 1944 6 2 B 6 + 80 . 32

1 . 1 786 1 6 n 2 fi 1 . 6 2 1.1772 1 4 8 81 .74

1 .1704 2 6 2 0 82.32

1 . 1 664 7 4 6 6 + 82.66

1 .1539 1 4 ] 1 83.76

1.1507 1 0 10 3 84.04

1.1334 5 2 2 1 2 85.16

1.1356 4 6 0 4 85.42

1.1328 2 0 4 12 85.68

1.1271 2 4 R 2 + 86.22

1.1240 2 2 10 0 86.52

Calculated Pattern (Integrated)

d (A) I hkl

A = 1.54056 A

7.36 26 0 0 2 12.02

5.92 1 1. 0 0 1 4.96

5.66 3 1 1 1 15.6^

5.49 95 0 2 1 16.13

4. 709 9 0 1 1 2 18.83

4.611 4 3 0 2 2 19.23

3.829 1 1 3 23.21

3.77b 55 0 2 3 23.54

3.678 6 0 0 4 24.17

3.365 2 1 3 1 26.47

3.221 73 2 0 2 27.68

3. 1 54 71 1 1 4 28.27

3.128 45 1 3 2 28.51

3.124 57 n 2 4 28.55

3.0 64 100 2 2 0 29.12

3.000 39 p 2 1 29.7'=^ 2.959 in n 4 0 30.18

2.901 17 n 4 1 30 . 79

2 . 829 1 2 2 2 31.60

2 . 74.5 1? 0 4 2 32 . 5°

2.635 16 0 2 5 33. 9"

2. 599 12 2 2 3 34. 4P

2. 566 22 2 0 4 34.93

2.534 n 4 3 35. 4r 2.519 12 1 3 4 35.61

2.452 4 0 0 6 36.61

2.354 I 2 2 4 38. 19

2.306 26 0 4 4 39.03

2.266 4 0 2 6 ^9.7"^

2 . 254- 7 2 4 1 39.96

2.231 4 3 1 2 40.40

2.222 3 1 1 40.57

2. 150 20 1 5 2 4 1 . 9 2. 123 8 2 2 5 42.56

2.113 1 3 1 3 42.77

2.087 6 0 4 5 43.33

2.069 12 2 4 3 43.72

2.043 ? 1 5 3 44.2°

2.024- 1 3 3 1 44.75

2 . 024 1 2 n 6 44.7"^

1 . 9R8 2 1 1 7 45.59

1.981 10 0 2 7 45.77

1.975 24 3 1 4 45.91

1.973 7 0 6 0 45.95

1 .968 5 3 3 2 46.07

1 .939 2 4 4 46.8?

1.918 4 1 5 4 47.36

1.915 15 2 2 6 47.44

1.906 3 0 6 2 47.6=3

1 .886 1 3 3 3 48.21

111
Sodium Molybdenum Oxide, Na2Mo20y - continued

d (A) / hkl 260 0 A = 1.54056 A

2 n 0 8 49.52

1 .803 17 2 4 5 50.58

1.796 1 1 3 7 50 . 80

1 . 791 2 3 n 0 50 . 95

1.706 '\ 51.10

1.762 6 1 1 0 51.86

1 . 756 b 0 2 8 52.02

1.733 3 2> 2 7 52.77

1.716 1 2 f, 1 53.33

1.7m 1 1+ 2 0 53.40

1.7m 3 0 4 7 S3. 42

1 .703 o 4 2 1 53.70

1 .682 2'^ c> 5 2 54.50

1 .670 3 8 2 14 54 . 92

1.670 4 i\ 2 2 54.95

1.639 5 3 5 2 56.07

1.636 8 2 0 8 ^6. 17 1.630 1 2 D 3 56.41

1.624 ,\ 56 .64

1.618 8 i\ pr. 3 56.85

1 .610 4 n 4 57. 16

1,60 6 9 1 7 2 57.3?

1.576 1 Q <i g 58.5?

1.564 Q 2 D [+ 59.01

1 .562 2

r) D0 S9.0ff

1.554 1 1 4 2 4 59.44

1 .546 8 2 4 7 59.77

1.537 ] 9 rj ^, u> 60. 15

1 . 529 4. 60 . 50

1.524 6 4 \ 60.7?

1.502 3 1 1 4 61.69

1.500 6 4 2 61 .8^

1 .481 5

(1 r

c,J 62.67

1 . 4 8 fl > r) f:^ J 62.74

1.472 4 fl 1

J. 63. 10 1.463 4 4 4 3 63.56

1.451 t| 0 a 2 64. 15

1 .446 '1 L). r| 64.36

1 . (1 U. #i

"7

, J

1i Q[) 64 .36

1.442 6 ? r g 64.55

1.431 0 9 65.13

1.431 1 1 1 0 65. 15

1.428 1 0 p 10 65.29

1.423 1 5 8 65.52

1.417 1 0 8 3 65.88

1.414 5 4 4 4 65.99

1.405 1 4 2 6 66.49

1 .3^7 3 5 1 2 66.95

1 .373 1 0 8 4 68.27

1.368 3 2 8 0 68.56

d (A) / hkl 0 A = 1.54056 A

1.367 7 3 3 8 68.60

1 . 362 3 2 8 1 68.90

1.361 4 p U

1 n 68.94

1 . 359 2

i±

'+ \j 69 .05

1.356 3

-X f c. 59.21

1 .354 2 1 3 10 69.36

1.329 1 2 4 9 70.85

1.328 4 u c 71 70. BP

J

1 .. "^P 0 c 7t r>

11 70.99

1 . 326 4 6 U 71.02

1.325 4 5 3 2 71.11

1.318 1 0 4 1 0 71 .56

1.317 3 c 71 .57

1.305 2 D C. 72 . 35

1.305 1 U 2

1 1 ] i 72.37

1.2'^2 3 3 7 4 73.19

1.283 1 4 0 8 73.78

1 . 274 3

11 n d. 74.40

1 • ci n D

1L

c:

y) 3

1 1 4 75.05

1.259 5 2 6 8 75.41

1 .254 3 ^ 2 8 75.80

1.246 1 1 ro 76.39

1.241 3

z

J 5

Q 76.74

1 0 tin 11 8 76 .7^

1 .238 :> II'1 7 76.94

1 .231 ? 1 5 10 77.46

1 .226 '4 0 0 1

2

77.84

1.226 d.

1 1

I i 77. 8S

1i 9 78.28

1.219 1

1

)

4

i 1 78. 3n

1.210 1 0 8 7 79.08

1 .209 3 5 5 2 79. 15

1 .1944 m 0 0 80 . 3?

1 1 Qu n 1

L 7

-J 3

1 n

1 U 80 .35

1 .1831 1 4 2

Q 81 .24

1 .1786 2 6 0 2 81.6?

1.1772 1 4 4 3 81 .73

1.1704 3 2

nU «2.31

A.1 • L

1 n 0ft 7f1L n1

1

1 0 2 82.46

1 .1667 6 2 1 82.63

1 .1664 1? 4 6 6 n2.65

1.1539 1 2 4 1

1

83.75

1 .1507 1 0 10 3 84 .04

1.1463 1 2 8 7 84 . 44 1.1334 1 6 2 3 85. 1 6

1 . 13H4 7 2 2 12 85.16

1 . 1 382 2 3 9 2 85. 18

1 . 1 373 2 4 8 1 85.27

1.1357 3 6 0 4 05.4?

1 .1^28 1 0 4 12 85. 6q
Trimethylammonium Chloride, (CH3)3NHCI

Structure

Monoclinic, P2i /m (11),Z = 2 [Lindgren and

Olovsson, 1968]

Lattice parameters

a=6,088±.003,b=7.033±.002,c=7.03l±.002L

P= 95.73°±.04° [ibid.]

Density

(calculated) 1.060 g/cm^ [ibid.]

Thermal parameters

Isotropic: H 6.00 [ibid.]

Cl 5.68

N 5.04

C(l) 6.08

C(2) 7,56

Scattering factors

H° , C° , N° , cr [3.3.1A]

Scale factor

(integrated intensities) 0.5674 x 10^

Reference

Lindgren, J. and I. Olovsson (1968). Acta

Cryst. B24, 554.

Calculated Pattern (Peak heights)

d (A) / hkl zec)

A = 1.54056 A

6.n5t| 1 0 0 14.62

U.957 1 0 1 1 i7.Ra

4 . 5'30 1J. fiW nJ 1 1 0 1 Q "KO 3.976 1+ -1 1 1 c ^. • ~)'-r 3.711 1

I 1i 1

1J. 3.515 15 0 2 0 3.4 98 41 0 0 2 3.131 0 1 2 + 0 Q ti Q 3.042 0 1 o 0 0 ''^ ti 3.029 1 0 p

nu 0 0 QV ti • H 0 2.906 2 1 0 2 30.74

2. poo 20 -1 1 2 + 30 .92

2.841 7 -1 2 1, ^1 tl 0 J • H D 2. 7fll ) 2 1 0 2.740 -7 1

ft

11 ' «c • 0 b 2.6S5 Q 1 \ 2 + 2.671 6 -2 1 1 33.52

2.507 11 2 1 1 V* n . ^ 8 2.479 + 0 2 2 36 .20

2.412 —

p

nt

pc. 7 on

2.354 1. -1 2 2 3fl.20 2.2^5 1 2 2 0 39.22

2.240 0 1 2 2 /I n 00

2 .222 n 3 1 ti4

nU • ^D D

2 . 1 B5 ^5

(1 4 1 • ? 8

2. 146 -1 1 3 t+2.08 2.103 1 -1 3 1 2.018 1 1 3 1.989 2 2 45,56

1.941 p 3 1 0 /i "7 c:.

1 .8R5 1 -1 3 2 48.24

1 .874 1 -2 1 3 4R.54

1.854 1 p 3 0 /I Q in 1.825 1 , 3 1 1 4c».92

1 .fl20 1 -? 3 1 50 . OB 1.765 1 2 0 3 51 .76

1.758 I 0 4 0 51 .96

1 .751 I 3 ? 0 52.20

1 .749 1^ 0 0 4 52.26

1 .677 1 -1 1 4 54. 6B

113
Trimethylammonium Chloride, (CH3)3NHCI - continued

Calculated Pattern (Integrated)

d (A) I hkl 2 6C)

X = 1.54056 A

6.058 7 1 n 0 14.61

4.960 1 0 1 1 17.87

4.5^0 100 1 1 0 19.32

3 .

"3 7 <^ 4 -1 1 1 22.33

3.711 1 1 ] 1 23.96

3.516 V\ 0 2 0 '5.31

3.498 4^ 0 0 2 25.44

3. 142 1 0 2 1 28.38

3.132 4 0 1 2 28.48

3.041 10 1 2 0 29 . 34

3.029 Q 2 0 0 29. 47

2.906 ? 1 0 2 30.74

2.BB9 21 -1 1 2 30.02

2 . 8B7 1 ~ 2 0 1 30.95

2 . B42 f\ 1 2 1 31.46

2 . 7 P 2 1 2 1 0 32 . 1 5 2.739 A 1 2 1 32.66

2.6P6 7 1 1 2 33.33

2.684 5 2 0 1 33 . 36

2.670 6 ~2 1 1 33.53

2.507 1 2 1 1 35.78

2.480 5 0 2 2 36. 1 9 2.412 3 -2 0 2 37.25

2 . 354 1 -1 2 2 38.20

2. 2^5 > 2 2 0 39.22

2.240 2 1 2 2 40.22

2.223 2 0 3 1 40.55

2.186 2 1 3 0 41.26

2.184 2 2 0 2 41.30

2.146 -

1 3 42 . 0 R 2.133

\ 2 2 1 42.33

2.109 -1 3 1 42.85

2.013 1 1 1 3 44.87

1 .989 ~2 2 2 45.57

1 .941 3 1 0 46.77

1 . 897 -1 2 3 47.91

1 . 885 } -1 3 2 43.25

1.674 1 -2 1 3 43.55

1 . 854 2 3 0 49.10

1.B26 3 1 1 49.91

1 . 820 -2 3 1 50.08

1.771 -3 1 2 51.57

1.765 2 0 3 51.77

1.758 0 4 0 51 .96

1.751 3 2 0 52. IQ

1.749 0 0 4 52.26

1.677 -1 1 4 54.68

114
CUMULATIVE INDEX TO CIRCULAR 539, VOLUMES 1, 2, 3, 4, 5, 6,

7, 8, 9, 10, MONOGRAPH 25, ^

Vol. or sec. Page

4-Acetyl-2 -fluorobiphenyl, C,^H,,OP 8m 91 '^Alanine, C5H7O2N 8m 93 Aluminum, Al 1 11 Aluminum antimony, AlSb 4 72 Aluminum calcium sulfate hydrate (ettringite), AljO,-6Ca0.3S03-31HjO 8 3 Aluminum chloride, AlClj 9m 61 Aluminum chloride hexahydrate (chlor- aluminite), A1C1,-6H,0 7 3 Aluminum fluosilicate, topaz, AljSiO,(F,OH)2 Im 4 Aluminum metaphosphate, Al(POj), 2m 3 Aluminum nickel, AlNi 6m 82 Aluminum orthophosphate (berlinite), A1P0<

(trigonal) 10 3 Aluminum orthophosphate, AlPO< (ortho- rhombic) 10 4 Aluminum oxide, (corundum), alpha Al^O, .... 9 3 .Aluminum oxide monohydrate (bohmite), alpha

AljOj.H^O 3 38 Aluminum oxide monohydrate, diaspore, beta AljO,-HjO 3 41 Aluminum silicate (mullite) 3Al203-2SiOj .... 3m 3 Ammonium acetate, NHi-CHjCO^ 8m 95 Ammonium aluminum fluoride, (NH<)3AlFj .... 9m. 5 Ammonium aluminum selenate hydrate,

NH^Al (SeO,)j.l2H20 9m 6 Ammonium aluminum sulfate dodecahydrate

(tschermigite), NH«A1(S0J,.12H,0 6 3 Ammonium azide, NH^Nj 9 4 Ammonium bicarbonate (teschemacherite),

(NH„)HCO, 9 5 Ammonium bromide, NH,Br 2 49 Ammonium bromoosmate, (NH^)20sBr5 3 71 Ammonium bromoplatinate, (NH.),PtBrs 9 6 Ammonium bromoselenate, (NH<)2SeBr5 8 4 Ammonium bromotellurate, (NH„)2TeBr5 8 5 Ammonium cadmium sulfate, (NH^),Cd,(SO;), 7m 5 Ammonium cadmium sulfate hydrate,

(NH4)2Cd(S04) 2-6H20 8m 5 Ammonium cadmium trichloride, NH^CdClj ... 5m 6 Ammonium calcium sulfate, (NH4)2 Ca2(S04)3 8m 7 Ammonium chloride (sal-ammoniac), NB,C1 . . . 1 59 Ammonium chloroiridate, (NHJ,IrCl,^ . 3 6 Ammonium chloroosmate, (NH^)jOsCl^ .n 6 Ammonium chloropalladate, (NH.)jPdCls 8 7 Ammonium chloropalladite, (NHJ,PdCl^ 6 6 Ammonium chloroplatinate, (NH,)jPtCl,; 5 3 Ammonium chlorostannate (NH^)2SnCl^ 5 4 Ammonium chlorotellurate, (NH„)jTeCl5 8 8 Ammonium chromium sulfate dodecahydrate,

NH„Cr(SO^)2-12H20 6 7 Ammonium cobalt fluoride, NH4C0F3 8m 9 Ammonium cobalt (II) trichloride, NH, C0CI3 6m 5 Ammonium copper chloride, NH.CuCl, 7m 7 Ammonium copper chloride hydrate,

(NH4)3CuC1..2H,0 9m 8 Ammonium dihydrogen phosphate, NH,H,PO^ 4 64 Ammonium fluoberyllate, (NH.)jBeF4 3m 5 Ammonium fluoborate, NH^BF, 3m 6

'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.

1, 2, 3, 4, 5, 6, 8, and 9'

Vol. or sec. Page

Ammonium fluogermanate, (NH,)jGeF„ 6 8 Ammonium fluosilicate (cryptohalite),

(NH,),SiF. 5 5 Ammonium gallium sulfate dodecahydrate,

NH^Ga(S04)j- 12HjO 6 9 Ammonium iodide, NH^I 4 56 Ammonium iron fluoride , (NH4),FeF^ 9m 9 Ammonium iron sulfate dodecahydrate,

NH,Fe(S04)2-12HjO 6 10 Ammonium magnesium chromium oxide hydrate,

(NH,)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(Il) trifluoride, NH^MnF, 5m 8 Ammonium mercury chloride, NH4HgCl3

(revised) 8m 14 Ammonium metavanadate, NH^VO, 8 9 Ammonium nickel chromium oxide hydrate,

(NH4)2Ni(Cr04)2-6H20 8m 16 Ammonium nickel (II) trichloride, NH4NiCl3 . . 6m 6 Ammonium nitrate (ammonia-niter), NH^NO, . . 7 4 Ammonium oxalate monohydrate (oxammite)

,

(NH4)2C2O,.H,0 7 5 Ammonium perchlorate, NH^CIO, (ortho- rhombic) 7 6 Ammonium perrhenate, NH^ReO, 9 7 Ammonium phosphomolybdate tetrahydrate,

(NHj3PO,(IVIo03),,-4H,0 8 10 Ammonium sulfate (mascagnite), (NH4)2SO<

(revised) 9 8 Ammonium yttrium oxalate hydrate,

NH4Y(C,04)2.HjO 8m 97 Ammonium zinc fluoride, NH4ZnF3 8m 18 Ammonium zirconium fluoride, (NH<),ZrF, .... 6 14 Antimony, Sb 3 14 Antimony(IIl) fluoride, SbF, 2m 4 Antimony(III) iodide, Sbl, 6 16 Antimony(III) oxide (senarmontite), SbjO,

(cubic) 3 31

Antimony(III) oxide, valentinite, SbjO,

(orthorhombic) 10 6 Antimony(IV) oxide (cervantite), SbjO^ 10 8 Antimony(V) oxide, Sb^O, 10 10 Antimony scandium, SbSc 4m 44 Antimony selenide, SbjSe, 3m 7 Antimony (III) sulfide (stibnite), SbjS, 5 6 Antimony telluride, Sb^Te, 3m 8 Antimony terbium, SbTb 5m 61 Antimony thorium, SbTh 4m 44 Antimony thulium, SbTm 4m 45 Antimony ytterbium, SbYb 4m 45 Antimony yttrium, SbY 4m 46 Arsenic acid, H5AS3O10 7m 84 Arsenic, As 3 6 Arsenic(lII) iodide, ASI3 6 17 Arsenic trioxide (arsenolite), As,0, (cubic) . . 1 51 Arsenic trioxide, claudetite, As^O, (monoclinic) 3m 9 ^—Ascorbic acid, C^HnOs 8m 99 Azobenzene, C,jH,oN2 7m 86 Barium aluminum oxide, BaAl,©^ 5m 11 Barium arsenate, Ba3(AsO<)j 2m 6 Barium, Ba 4 7 Barium borate. BaB.O, , 7m 10 Barium boron oxide, high form, BaBjO^ 4m 4

115
CUMULATIVE INDEX—Continued

Vol. or sec. Page

Barium boron oxide, BaB,0, 4m 6 Barium bromate hydrate, BaCBrOj) ,-H 2O 8m 19 Barium bromide monohydrate, BaBr^-H^O 3m 10 Barium calcium tungsten oxide, BajCaWOg ... 9m 10 Barium carbonate (witherite), BaCO, (ortho- rhombic) 2 54 Barium carbonate, BaCOjCeubic) at 1075 °C . . 10 11 Barium chlorate hydrate, Ba(Cl03)2-H20 8m 21 Barium chloride, BaCl^, (orthorhombic ) 9m 11 Barium chloride, BaClj, (cubic) 9m 13 Barium fluoride, BaP^ 1 70 Barium fluosilicate, BaSiP^ 4m 7 Barium molybdate, BaMoO, 7 7 Barium nitrate (nitrobarite), Ba(NO,)j 1 81 Barium oxide, BaO 9m 63 Barium perchlorate trihydrate, Ba(C104)j-3HjO 2m 7 Barium peroxide, BaO^ 6 18 Barium selenide, BaSe 5m 61 Barium stannate, BaSnOj 3m 11 Barium sulfate (barite), BaSO„ 3 65 Barium sulfide, BaS 7 8 Barium titanate, BaTiO, 3 45 Barium titanium silicate (fresnoite), BajTiSijO, 9m 14 Barium tungstate, BaWO^ 7 9 Barium zirconate, BaZrOj 5 8 Beryllium, alpha. Be 9m 64 Beryllium aluminum oxide (chrysoberyl),

BeAljO, 9 10 Beryllium aluminum silicate, beryl, Be,Al,(Si03). 9 13 Beryllium calcium oxide, Be,,Ca,,0, 7m 89

Beryllium chromium oxide, BeCrjO, 10 12 Beryllium cobalt, BeCo 5m 62

Beryllium germanate, Be^GeO^ 10 13 Beryllium lanthanum oxide, Be2La205 9m 65 Beryllium niobium, Be,Nb 7m 92

Beryllium orthosilicate, phenacite, BeSi^O^ . . 8 11 Beryllium oxide (bromellite), BeO 1 36 Beryllium palladium, BePd 5m 62 Bis (o-dodecacarborane), QB^oHj^ 6m 7 Bismuth, Bi 3 20 Bismuth cerium, BiCe 4m 46 Bismuth dysprosium, BiDy 4m 47 Bismuth erbium, BiEr 4m 47 Bismuth fluoride, BiP, 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 ortho vanadate, 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), BijSj (revised) 5m 13 Bismuth telluride, BiTe 4m 50 Bismuth telluride (tellurobismuthite), Bi^Te, 3m 16

m—Monograph 2 5. A mineral name in ( ) indicates a syntiietic sample.

Vol. or sec. Page

Bismuth trioxide (bismite), alpha Bi^Oi 3m 16 Cadmium, Cd .3 10 Cadmium bromide, CdBr^ 9 17 Cadmium carbonate (otavite), CdC03 7 11 Cadmium cerium, CdCe 5m 63 Cadmium chloride, CdCl^ 9 18 Cadmium chromite, CdCr^O^ 5m 16 Cadmium cyanide, Cd(CN)j 2m 8 Cadmium imidazole nitrate, Cd(C3H4N2)6(N03)2 8m 23 Cadmium iron oxide, CdPej04 9m 16 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(C10J,-6H,0 3m 19 Cadmium praseodymium, CdPr 5m 64 Cadmium selenide, CdSe (hexagonal) 7 12 Cadmium sulfate, CdSO, 3m 20 Cadmium sulfate hydrate, 3CdS04 -SHjO 6m 8 Cadmium sulfate monohydrate, CdS04.H20 ... 6m 10 Cadmium sulfide (greenockite), CdS 4 15 Cadmium telluride, CdTe 3m 21 Cadmium tungstate, CdWO, 2m 8 Calcium, Ca 9m 68 Calcium aluminate, 12CaO-7:Al,0, 9 20 Calcium aluminum germanate, Ca3Al5(Ge04)3 10 15 Calcium bromide hexahydrate, CaBrj-6HjO ... 8 15 Calcium carbonate (aragonite), CaCOj

(orthorhombic) 3 53 Calcium carbonate (calcite) CaCO, (hexagonal) 2 51 Calcium chromate, CaCrO^ 7 13 Calcium chromium germanate, Ca3Crj(Ge04)3 10 16 Calcium chromium silicate (uvarovite), Ca,Cr,(Si04)3 10 17 Calcium fluoride (fluorite), CaP^ 1 69 Calcium fluoride phosphate (fluorapatite),

Ca5F(P04)3 3m 22 Calcium formate, Ca(HC0j)2 8 16 Calcium gallium germanate, Ca,Ga2(Ge04)3 . . . 10 18 Calcium hydroxide (portlandite), Ca(0H)2 .... 1 58 Calcium iron germanate, Ca3Pe,(Ge04), 10 19 Calcium iron silicate (andradite), Ca,Pe,Si30,2 9 22 Calcium magnesium silicate (diopside),

CaMg(Si03)2 5m 17 Calcium molybdate (powellite), CaMoO, 6 22 Calcium nitrate, Ca (NO,)^ 7 1.4 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 titanium oxide (perovskite),

CaTiO, 9m 17 Calcium tungstate, scheelite, CaWO^ 6 23 Calcium tungsten oxide, CajWOg 9m 19

tri-Calcium aluminate, 3CaO-Al303 5 10 Carbon, diamond, C 2 5 Cerium, antimony CeSb 4m 40 Cerium arsenate, CeAsO, 4m 8 Cerium arsenide, CeAs 4m 51

116
CUMULATIVE INDEX—Continued

Vol. or

sec. Page

Ceriuin(III) chloride, CeCi, Im 8 Cerium copper, CeCu, 7m 99 Cerium(ni) fluoride, CeF, 8 17 Cerium magnesium, CeMg 5m 65 Cerium magnesium nitrate 24-hydrate,

Ce2Mg,(N03),j-24HjO 10 20 Cerium niobium titanium oxide (eschynite),

CeNbTiOj 3m 24 Cerium nitride, CeN 4m 51 Cerium(IV) oxide (cerianite), CeO, 1 56 Cerium phosphide, CeP 4m 52

Cerium(III) vanadate, CeVO, Im 9 Cerium zinc, CeZn 5m 65 Cesium aluminum sulfate dodecahydrate,

CsAl(SOj2-12H20 6 25 Cesium beryllium fluoride, CsBeF3 9m 69 Cesium bromate, CsBrO, 8 18 Cesium bromide, CsBr 3 49 Cesium bromoosmate(IV), Cs^OsBr, 2m 10 Cesium bromoplatinate, CSjEtBr^ 8 19 Cesium bromoselenate , CSjEeBr^ 8 20 Cesium bromotellurate, Cs^TeBr^ 9 24 Cesium cadmium trichloride, CsCdCl3

(hexagonal) 5m 19 Cesium calcium fluoride, CsCaF, 8m 25 Cesium calcium sulfate, Cs,Ca,(SO^), 7m 12 Cesium calcium trichloride, CsCaClj 5m 21 Cesium cerium chloride, Cs,CeCl„ 7m 101 Cesium chlorate, CsClO, 8 20 Cesium chloride, CsCl 2 44 Cesium chloroosmate(IV), Cs,OsClj 2m 11 Cesium chloroplatinate, CSjPtCl^ 5 14 Cesium chlorostannate, CSjSnClj 5 16 Cesium chromate, CSjCrO^ 3m 25 Cesium chromium sulfate dodecahydrate,

CsCr(SO,)j-12HjO 8 21 Cesium cobalt (II) trichloride, CsCoClj 6m 11 Cesium copper sulfate hexahydrate,

Cs,Cu(S0.),-6H,0 7m 14 Cesium copper(II) trichloride, CSCUCI3 5m 22 Cesium dichloroiodide, CsICl, 3 50 Cesium fluoantimonate, CsSbF, 4m 9 Cesium fluoborate, CsBF, 8 22 Cesium fluogermanate, CSjGeF, 5 17 Cesium fluoplatinate, Cs,PtF, 6 27 Cesium fluoride, CsF 3m 26 Cesium fluosilicate, CSjSiFj 5 19 Cesium gallium sulfate dodecahydrate,

CsGa(SO,)j-12H20 8 23 Cesium iodine bromide, CsI,Br 7m 103 Cesium iodide, Csl 4 47 Cesium iron sulfate dodecahydrate,

CsFe(SOJ,-12H50 6 28 Cesium iron sulfate hexahydrate,

Cs,Fe(S0.),-6H,0 7m 16 Cesium lead fluoride, CspbFj 8m 26 Cesium lead(II) trichloride, CsPbCl,

(tetragonal) 5m 24 Cesium lithium fluoride, CsLiF, 7m 105 Cesium magnesium chromium oxide,

CSjMgjCCrO,), 8m 27 Cesium magnesium chromium oxide hydrate,

CSjMg(Cr04)2-6H20 8m 29 m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Cesium magnesium sulfate hexahydrate,

Cs,Mg(S0.),-6H,0 7m 18 Cesium manganese sulfate hexahydrate,

Cs,Mn(S0J,-6H,0 7m 20 Cesium mercury chloride, CsHgCl, 7m 22 Cesium nickel sulfate hexahydrate,

Cs,Ni(SOJ,-6H,0 7m 23 Cesium nickel (II) trichloride, CsNiCl, 6m 12 Cesium nitrate, CsNO, 9 25 Cesium perchlorate, CsClO^, (orthorhombic) Im 10 Cesium strontium trichloride, CsSrClj 6m 13 Cesium sulfate Cs^SO^ 7 17 Cesium vanadium sulfate dodecahydrate,

CsV(SOj2-12HjO Im 11 Cesium zinc sulfate hexahydrate,

Cs,Zn(S0J,-6H,0 7m 25 Chromium, Cr 5 20 Chromium fluoride, Cr,F, 7m 108 Chromium(III) fluoride trihydrate, CrF3-3HjO 5m 25 Chromium iridium 3:1, Crjir 6m 14 Chromium orthophosphate, alpha, CrPO, 2m 12 Chromium orthophosphate, beta, CrPO< 9 26

Chromium(III) oxide, Cr^O, 5 22 Chromium rhodium 3:1, Cr^Rh 6m 15 Chromium silicide, Cr,Si 6 29

Cobalt, Co (cubic) 4m 10 Cobalt aluminum oxide, CoAl^O^ 9 27 Cobalt antimony oxide, CoSbjO^ 5m 26 Cobalt arsenide (skutterudite), CoAs, 10 21

Cobalt(II) carbonate (spherocobaltite),

CoCO, 10 24 Cobalt chromium oxide , CoCFjO, 9m 21 Cobalt diarsenide, CoAs^ (revised) 4m 10 Cobalt fluosilicate hexahydrate,

CoSiFj-GHjO 3m 27 Cobalt gallate, CoGa^G,, 10 27 Cobalt germanate, Co^GeO, 10 27 Cobalt iodide, Col^ 4m 52 Cobalt iron arsenide (safflorite), CoFeAs, ... 10 28 Cobalt iron oxide, CoFe204 9m 22 Cobalt mercury thiocyanate, Co[Hg(CNS)J ... 2m 13 Cobalt(II) oxide, CoO 9 28 Cobaltdl, III) oxide, COjO^ 9 29 Cobalt perchlorate hexahydrate,

Co(C10Jj-6H20 3m 28 Cobalt silicate, COjSiO^ (orthorhombic) 4m 11 Cobalt sulfate, beta, CoSO, 2m 14 Cobalt titanate, CoTiO, 4m 13 Cobalt tungstate, CoWO, 4m 13 Copper, Cu 1 15 Copper antimony oxide, CuSbjO^ 5m 27 Copper(I) bromide, CuBr 4 36 Copper carbonate, basic, azurite, CU3(OH),(C03)j 10 30 Copper carbonate, basic, (malachite),

CU2(OH)jC03 10 31 Copper (I) chloride (nantokite), CuCl 4 35 Copper glutamate dihydrate,

CuC,H,NO,-2H,0 7m 110 Copper(I) iodide (marchite), Cul 4 38 Copper (I) oxide (cuprite), Cu,0 2 23 Copper(II) oxide (tenorite), CuO 1 49 Copper phosphate, alpha-pyro-, Cu,P,0, 7m 113 Copper pyrazole chloride, Cu(C3H<Nj)4Cl2 ... 8m 31 Copper sulfate (chalcocyanite), CuSO. 3m 29 Copper(II) sulfide (covellite), CuS 4 13

117
CUMULATIVE INDEX—Continued

Vol. or sec. Page

Dibenzoylmethane, C, ,H,,0, 7m 115 Dysprosium antimony, DySb 4m 41 Dysprosium arsenate, DyAsO^ 3m 30 Dysprosium arsenide, DyAs 4m 53 Dysprosium galliujn oxide, DyjGa/GaOJ, .... 2m 15 Dysprosium nitride, DyN 4m 53 Dysprosium sesquioxide, Dy^O, 9 30 Dysprosium telluride, DyTe 4m 54 Dysprosium vanadate, DyVO, 4m 15 Erbium antimony, ErSb 4m 41 Erbium arsenate, ErAsO^ 3m 31 Erbium arsenide, ErAs 4m 54 Erbium gallium oxide, Er3Gaj(GaO,)3 Im 12 Erbium manganite, ErMnO, 2m 16 Erbium nitride, ErN 4m 55 Erbium phosphate, ErPO„ 9 31 Erbium sesquioxide, Er^O, 8 25 Erbium telluride, ErTe 4m 55 Erbium vanadate, ErVO< 5m 29 Europium arsenate, EuAsO, 3m 32

Europium(III) chloride, EuCl, Im 13 Europium gallium oxide, EUjGa/GaOJj 2m 17 Europium nitride, EuN 4m 56 Europium oxide, EuO 4m 56 Europium oxychloride, EuOCl Im 13 Europium(IIl) vanadate, EuVO, 4m 16 Gadolinium antimony, GdSb 4m 42 Gadolinium arsenate, GdAsO. 4m 17 Gadolinium arsenide, GdAs 4m 57 Gadolinium chloride hexahydrate,

GdCl,-6H,0 7m 118 Gadolinium fluoride, GdF, Im 14 Gadolinium gallium oxide, Gd3Ga,(GaOJ, .... 2m 18 Gadolinium indium, Gdin 5m 67 Gadolinium nitride, GdN 4m 57 Gadolinium oxide, Gd^O, Im 16 Gadolinium oxychloride, GdOCl Im 17 Gadolinium titanium oxide, GdjTiOs 8m 32 Gadolinium vanadate, GdVO^ 5m 30 Gallium, Ga 2 9 Gallium antimonide, GaSb 6 .30 Gallium arsenide, GaAs 3m 33 Gallium oxide, alpha, GajO, 4 25 Gallium phosphate hydrate, GaP04>2H20 .... 8m 34 Gallium phosphate (oc-quartz type), GaP04. ... 8 27 Germanium, Ge 1 18 Germanium dioxide, GeOj (hexagonal)

(low form) 1 51 Germanium dioxide, GeO^ (tetragonal)

(high form) 8 28 Germanium iodide, Gelj 4m 58 Germanium(IV) iodide, Gel< 5 25 Glyoxime, H2C2(NOH)2 8m 102 Gold, Au 1 33 Gold antimony 1:2 (aurostibite), AuSbj 7 18 Gold(l) cyanide, AuCN 10 33 Gold dysprosium, AuDy 5m 66 Gold holmium, AuHo 5m 68 Gold magnesium, AuMg 6m 83 Gold niobium 1:3, AuNb, 6m 16 Gold potassium cyanide, AuK(CN)2 8m 36 Gold tin, 1:1 AuSn 7 19 Gold titanium 1:3, AuTi, 6m 17

tn—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page Gold vanadium 1:3, AuV, 6m 18 Hafnium, Hf 3 18 Hexamethylenediammonium adipate,

C„H,.N,0, 7m 121 Holmium arsenate, HoAsG^ 3m 34 Holmium ethylsulfate nonahydrate,

Ho[(C,H5)SOj3-9H,0 Im 18 Holmium nitride, HoN 4m 58 Holmium selenide, HoSe 4m 59 Holmium sesquioxide, Ho^Oj 9 32 Holmium vanadate, HoVO^ 4m 18 Hydrogen borate, beta, HBOj 9m 71 Hydrogen iodate, HIjOj 8m 104 Hydroquinone, gamma, C^HeOj 8m 107 Imidazole nickel nitrate, (C,H^N,),Ni (NO,),. . 7m 27 Imidazole zinc chloride, (C,H,Nj)j ZnCl, 7m 123

Indium, In 3 12 Indium antimony, InSb 4 73 Indium arsenide, InAs 3m 35 Indium oxide, In20j 5 26 Indium phosphate, InPO, 8 29

Iodic acid, HIO, 5 28

Iodine, I, 3 16

Iridium, Ir 4 9 Iridium dioxide, IrOj 4m 19 Iridium niobium 1:3, IrNbj 6m 19 Iridium titanium 1:3, IrTij 6m 20

Iridium vanadium 1:3, IrVj 6m 21

Iron, alpha Pe 4 3 Iron arsenide, FeAs Im 19 Iron arsenide (loellingite), FeAs, 10 34

Iron bromide, FeBr, 4m 59

Iron iodide, Fel, 4m 60

Iron(II,III) oxide (magnetite), Fefi, 5m 31

iron sulfate hydrate (melanterite), FeSO„-7H20 8m 38

Iron sulfide (pyrite), FeS, 5 29

bis-(N-Isopropyl-3-ethylsalicylaldiminato)

palladium, (C,,H,.NO),Pd. 7m 144 Lanthanum antimony, LaSb 4m 42 Lanthanum arsenate, LaAsO< 3m 36 Lanthanum arsenide, LaAs 4m 60 Lanthanum borate, LaBO, Im 20 Lanthanum chloride, LaCl, Im 20 Lanthanum fluoride, LaF3 7 21 Lanthanum magnesium, LaMg 5m 69 Lanthanum magnesium nitrate 24-hydrate,

La,Mg3(N03),,.24H20 Im 22 Lanthanum niobium titanium oxide, LaNbTiO„ 3m 37 Lanthanum nitrate hydrate, La(N03)3-6H20 .. . 8m 40 Lanthanum nitride, LaN 4m 61 Lanthanum oxide, La203 3 33 Lanthanum oxychloride, LaOCl 7 22 Lanthanum phosphide, LaP 5m 69 Lanthanum selenide, LaSe 4m 61 Lanthanum zinc, LaZn 5m 70 Lead, Pb 1 .34 Lead boron oxide, PbB,0, 4m 19 Lead bromide, PbBr, 2 47 Lead carbonate (cerrussite), PbCO, 2 56 Lead chloride (cotunnite), PbCl, 2 45 Lead formate, Pb(HCO,), 8 30 Lead fluochloride (matlockite), PbFCl 1 76 Lead fluoride, alpha PbFj (orthorhombic) .... 5 31 Lead fluoride, beta PbF, (cubic) 5 33 Lead(ID iodide, Pbl, 5 34 Lead molybdate (wulfenite), PbMoO^ 7 23

118
CUMULATIVE INDEX—Continued

Vol. or sec. Page

Lead monoxide (litharge), PbO (red) tetrag- onal 2 30 Lead monoxide (massicot), PbO (yellow)

(orthorhombic) 2 32 Lead nitrate, Pb(NO,)j 5 36

Lead(II, III) oxide (minium), Pb,0, 8 32 Lead oxybromide, PbjOjBr, 5m 32 Lead phosphate hydrate, Pb5(POj30H 8 33 Lead selenide (clausthalite), PbSe 5 38 Lead sulfate (anglesite), PbSO^ 3 67 Lead sulfide (galena), PbS 2 18 Lead titanate, PbTiO, 5 39 Lead tungstate (stolzite), PbWO< (tetragonal)

(revised) 5m 34 Lead uranium oxide, pbjUOe 8m 109 Lithium aluminum fluoride, alpha, Li jAlPs .. . 8m 111 Lithium arsenate, LijAsO^ 2m 19 Lithium azide, LiNa 8m 113 Lithium barium trifluoride, LiBaF, 5m 35 Lithium beryllium fluoride, Li,BeP^ 7m 126 Lithium borate, Li2B407 8m 114 Lithium bromide, LiBr 4 ^30 Lithium carbonate, LijCOj 8m 42 Lithium chloride, LiCl 1 62 Lithium fluoride, Li P 1 61 Lithium iodate, LilOj 7 26 Lithium molybdate, LijMoO, (trigonal) Im 23 Lithium niobate, LiNbOa 6m 22 Lithium nitrate, LiNO^ 7 27 Lithium oxide, Li^O Im 25 Lithium perchlorate trihydrate, LiC104.3H,0 8 34 Lithium phosphate, low form (lithiophosphate), LijPO^ (orthorhombic) revised 4m 21 Lithium phosphate, high form, LijPO, 3m 39 Lithium rubidium fluoride, LiRbP, 7m 128 Lithium sodium aluminum fluoride, cryolithionite , LijNajAl^Fij 9m 23 Lithium sodium sulfate, LiNaSO^ 6m 24 Lithium sulfate, LijSO, 6m 26 Lithium sulfate monohydrate, LijSO^-HjO .... 4m 22 Lithium trimetaphosphate trihydrate,

Li,P30,-3HjO 2m 20 Lithium tungstate, LijWO^ (trigonal) Im 25 Lithium tungstate hemihydrate, LijWO^-ViHjO 2m 20 Lithium uranium fluoride, LiUP 7m 131 Lutetium arsenate, LuAsO^ 5m 36 Lutetium gallium oxide, Lu3Ga,(GaOJ, 2m 22 Lutetium manganite, LuMnO, 2m 23 Lutetium nitride, LuN 4m 62 Lutetium oxide, LUjO, Im 27 Lutetium vanadate, LuVO^ 5m 37 Magnesium, Mg 1 10 Magnesiun aluminum oxide (spinel),

MgAl^O, (revised) 9m 25 Magnesium aluminum silicate (pyrope),

Mg,Alj(Si04)3 4m 24 Magnesium aluminum silicate (low cordierite), MgjAl^SijO, J (orthorhombic) Im 28 Magnesium aluminum silicate (high cordierite), Mg^Al^SijO,, (hexagonal) Im 29 Magnesium ammonium phosphate hexahydrate(struvite), MgNH^POveH^O 3m 41 Magnesium boron oxide, Mg^BjO, (triclinic) . . 4m 25

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec

Magnesium bromide, MgBr^ 4m Magnesium carbonate (magnesite), MgCO, .... 7 Magnesium chloride dodecahydrate,

MgCl,-12H,0 7m

Magnesium chromite (picrochromite),

MgCr^O, 9 Magnesium fluoride (sellaite), MgF, 4 Magnesium gallate, MgGajO, 10 Magnesium germanate, Mg^GeO^ (cubic) 10 Magnesium germanate, Mg^GeO^ (ortho- rhombic) 10 Magnesium hydrogen phosphate trihydrate,

newberyite, MgHP0,'3H,0 7m

Magnesium hydroxide (brucite), Mg(OH)j 6 Magnesium molybdate, MgMoO^ 7m

Magnesium oxide (periclase), MgO 1 Magnesium perchlorate hexahydrate,

Mg(C10J,-6H,0 7m

Magnesium phosphate, alpha, MgjPjO, 9m

Magnesium selenide, MgSe 5m Magnesium selenite hydrate, MgSeQj'eHjO ... 8m

Magnesium silicate, enstatite, MgSiOj 6 Magnesium silicate (forsterite), Mg^SiO, 1 Magnesium silicate fluoride (norbergite),

Mg,SiO,.MgP, 10 Magnesium silicate fluoride (humite), 3Mg,SiO,-MgP, Im Magnesium sulfate heptahydrate (epsomite),

MgSO,-7H20 7 Magnesium sulfide, MgS 7 Magnesium sulfite hydrate, MgSOj.GHjO 9m

Magnesium tin, MgjSn 5 Magnesium titanate (geikielite), MgTiOj 5 Magnesium tungstate, MgWO, 1 Manganese, alpha, Mn 7m

Manganese aluminate (galaxite), MnAl^O^ .... 9 Manganese bromide, MnBr^ 4m

Manganese(II) carbonate (rhodochrosite),

MnCO, 7 Manganese chloride (scacchite), MnClj 8m

Manganese chloride hydrate, MnCl2.4H20 .... 9m

Manganese cobalt oxide, MnCo,04 9m

Manganese ferrite (jacobsite), MnPe^O, 9 Manganese iodide, Mnlj 4m

Manganese(II) oxide (manganosite), MnO 5 Manganese(III) oxide (partridgeite), Mn20, ... 9 Manganese selenide, MnSe 10 Manganese sulfide (alabandite), alpha MnS. . . 4 Manganese(II) tungstate (huebnerite), MnWO^ 2m

Manganese vanadiun oxide, Mn2V20, 9m

Mercury(I) bromide, Hg^Brj 7 Mercury(I) chloride (calomel), HgjClj 1 Mercury(ll) chloride, HgCl, 1 Mercury(II) cyanide, Hg(CN)2 6 Mercury(II) fluoride, HgP, 2m

Mercury(I) iodide, Hgl 4 Mercury iodide, Hgia (tetragonal) (revised) ... 7m

Mercury magnesium, HgMg 6m

Mercury(II) oxide (montroydite) HgO (revised) 9 Mercury(II) selenide (tiemannite), HgSe 7 Mercury(II) sulfide (cinnabar), HgS (hex- agonal) 4 Mercury(II) sulfide (metacinnabar), HgS

(cubic) 4 Mercury sulfide chloride, alpha, HgaSjCl, .... 8m

Metaboric acid, HBO2 (cubic) 4m

Page

62

28

135

34

33

36

37

38

13930

2837

30

7370

116

3283

39

30

30

312641

4384 142

35

63

324328

30

366345

3741

1124

75

337273

35

25

493284

3935

17

21 118

27

119
CUMULATIVE INDEX—Continued

Vol. or sec. Page

Methanesulfonanilide, C.Hs-NH-SOjCHj 9m 78 N-methylphenazinium tetracyanoquinodimethanide, C,.H,.N. 7m 146 Molybdenum, Mo 1 20 Molybdenum disulfide (molybdenite), MoS^ ... 5 47 Molybdenum osmium 3:1, Mo,Os 6m 28 Molybdenum trioxide (molybdite), M0O3 3 30 2-Naphthylamine, n-phenyl-, C.^HjjN 6m 29 Neodymium antimony, NdSb 4m 43 Neodynium arsenate, NdAsO^ 4m 28 Neodymium arsenide, NdAs 4m 64 Neodymium borate, NdBO, Im 32 Neodymium chloride, NdCl, Im 33 Neodymium ethylsulfate nonahydrate,

Nd[(C,H5)SOj3-9H,0 9 41 Neodymium fluoride, NdP, 8 36 Neodymium gallium oxide, Nd,Ga2(GaO^)3 .... Im 34 Neodymium oxide, Nd^O, 4 26 Neodymium oxychloride, NdOCl 8 37 Neodymium selenide, NdSe 5m 71 Neodymium vanadate, NdVO. 4m 30 Neptunium nitride, NpN 4m 64

Nickel, Ni 1 13 Nickel aluminate, NiAl^O, 9 42 Nickel arsenic 1:2 (rammelsbergite), NiAs,. . . 10 42 Nickel arsenic sulfide (gersdorffite), NiAsS . . Im 35

Nickel(II) carbonate, NiCO, (trigonal) Im 36 Nickel chloride, NiCl, 9m 81 Nickel ferrite (trevorite), NiFe,Oj 10 44 Nickel fluosilicate hexahydrate, NiSiP^-eH^O 8 38 Nickel gallate, NiGa.O, 10 45 Nickel germanate, NijGeO^ 9 43

Nickel(II) oxide (bunsenite), NiO 1 47 Nickel phosphide, Nii^P; 9m 83 Nickel pyrazole chloride, Ni(C3H4N2)4Cl2 8m 44 Nickel sulfate, NiSO, 2m 26 Nickel sulfate hexahydrate (retgersite), NiSO,-6HjO 7 36 Nickel sulfide, millerite, NiS Im 37 Nickel tungstate, NiWO, 2m 27 Niobium osmium 3:1, NbjOs 6m 30 Niobium oxychloride, NbOCl, 7m 148 Niobium platinum 3:1, Nb3Pt 6m 31 Niobium silicide, NbSi^ 8 39 Osmium, Os 4 8 Osmium titanium, OsTi 6m 85

Palladium, Pd 1 21 Palladium hydride, PdH(,.,„s 5m 72 Palladium oxide, PdO 4 27 Palladium vanadium 1:3, PdV3 6m 32 Phosphorus bromide, PBr, 7m 150 Phosphorus oxide (stable form I), P2O5,

(orthorhombic) 9m 86 Phosphorus oxide (stable form II), P2O5

(orthorhombic) 9m 88 Phosphorus oxide (metastable form), P40,o, (rhombohedral) 9m 91 Pimelic acid, C.,H,,0^ 7m 153 Platinum, Pt 1 31 Platinum titanium 1:3, PtTi, 6m 33 Platinum vanadium 1:3, PtV^ 6m 34 Plutonium arsenide, PuAs 4m 65 Plutonium phosphide, PuP 4m 65

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Plutonium telluride, PuTe 4m 66 Potassium acid phthalate,

C,H^(COOH)(COOK) 4m ,30 Potassium aluminum sulfate, KAl (80^)2 9m 31 Potassium aluminum sulfate dodecahydrate,

(alum), KAl(SO^)2-12H20 6 36 Potassium barium nickel nitrite, KjBaNi (N02)5 9m 32 Potassium borohydride, KBH^ 9 44 Potassium bromate, KBrO, 7 38 Potassium bromide, KBr 1 66 Potassium bromide chloride, KBro. 5 Clo. 5 .... 8m 46 Potassium bromoplatinate, KjPtBr^ 8 40 Potassium bromoselenate, K,SeBrs 8 41 Potassium cadmium fluoride, KCdPj 8m 47 Potassium cadmium sulfate, K,Cd, (SO^), .... 7m 34 Potassium cadmium trichloride, KCdCl, 5m 38 Potassium calcium carbonate (fairchildite), K2Ca(C03)2 8m 48 Potassium calcium chloride (chlorocalcite), KCaCl, 7m 36 Potassium calcium fluoride, KCaP3 8m 49 Potassium calcium magnesium sulfate, K,CaMg(S04), 7m 37 Potassium calcium nickel nitrite, K,CaNi(N02)6 9m 33 Potassium calcium sulfate, K,Ca, (SO4), 7m 39 Potassium chlorate, KCIO3 3m 42 Potassium chloride (sylvite), KCl 1 65. Potassium chloroplatinate, K^PtCl^ 5 49 Potassium chlororhenate, K,ReCl,; 2m 28 Potassium chlororuthenate(IV), KjRuCl, 10 46 Potassium chlorostannate, KjSnClj 6 38 Potassium chromium sulfate dodecahydrate,

KCr(S04)2-12H20 6 39 Potassium cobalt (II) sulfate, 002(804)3 ... 6m 35 Potassium cobalt (11) trifluoride, KC0P3 6m 37 Potassium cobaltinitrite, K3Co(N02)6 9 45 Potassium copper chloride, KCuCl, 7m 41 Potassium copper chloride hydrate

(mitscherlichite), K2CUCI4.2H2O 9m 34 Potassium copper (II) trifluoride, KCuFj 6m 38 Potassium cyanate, KCNO 7 39 Potassium cyanide, KCN .-. 1 77 Potassium hydrogen diformate KH (HC00)2 .. 9m 93 Potassium dihydrogen arsenate, KH^As04 .... Im 38 Potassium dihydrogen phosphate, KH,PO„ ... 3 69 Potassium fluogermanate, K^GeP^ 6 41 Potassium fluoplatinate, K^PtP^ 6 42 Potassium fluoride, KP 1 64 Potassium fluosilicate (hieratite), KjSiF^ .... 5 50 Potassium fluotitanate, KjTiP^ 7 40 Potassium heptafluozirconate, KjZrF, 9 46 Potassium hydroxide, KOH at 300 °C 4m 66 Potassium hydroxy-chlororuthenate,

K,Ru,Cl,oO-H,0 10 47 Potassium iodide, KI 1 68 Potassium iron cyanide, K3Pe (CN)^ 9m 35 Potassium iron fluoride , KjFeP^ 9m 37 Potassium iron (II) trifluoride, KPePj 6m 39 Potassium lithium sulfate, KLiS04 3m 43 Potassium magnesium chloride hydrate

(carnallite), KMgClj-eHzO 8m 50 Potassium magnesium chromium oxide,

K2Mg2(Cr04)3

•

8m 52

120
CUMULATIVE INDEX—Continued

Vol. or

Potassium magnesium sulfate (langbeinite),

KjMgj (SOJ3 6m

potassium magnesium sulfate hydrate

(picromerite), KjMgCSOJ^-GH 2O 8m

Potassium magnesium trifluoride, KMgPj .... 6m

Potassium manganese (II) sulfate (manganolangbeinite), K2Mn2(S04)3 6m

Potassium manganese (II) trifluoride, KMnP, . 6m

Potassium nickel fluoride, KNiP, 7m

Potassium nickel (II) sulfate, KjNi2(S04)3 .... 6m

Potassium niobium fluoride, KaNbP, 8m

Potassium nitrate (niter), KNO, 3 Potassium nitrite, KNOj 9m

Potassium nitroso chlororuthenate, KjRuCljNO... 2m

Potassium oxalate hydrate, K^CjO^.HjO 9m

Potassium oxalate perhydrate, KjC^O^.HjOj . . 9m

Potassium perchlorate, KCIO^ 6 Potassium perchromate, K3C1O, 3m

Potassium periodate, KIO, 7 Potassium permanganate, KMnO^ 7 Potassium perrhenate, KReO„ 8 Potassium phosphomolybdate tetrahydrate,

KjPO,(Mo03),j-4H,0 8 Potassium selenate, KjSeO^ 9m

Potassium sodium aluminum fluoride

(elpasolite), K^NaAlP,, 9m

Potassium sodium sulfate, KNaSO„ 6m

Potassium sodium sulfate, K,67Na,.33S04 .... 6m

Potassium sodium sulfate (aphthitalite),

K3Na(S04)j 6m

Potassium sulfate, KjSjO, 9m

Potassium sulfate (arcanite), K^SO, 3 Potassium thioqyanate, KCNS 8 Potassium vanadium oxide, KVjOs 8m

Potassium zinc decavanadate 16 hydrate,

K2Zn2V,„02e-16H20 .3m Potassium zinc fluoride, KZnP, 5 Potassium zinc sulfate hexahydrate,

K,Zn(S0J,-6H,0 7m

Potassium zinc sulfate, K2Zn2(S04)3 6m

Praseodymium antimony, PrSb 4m

Praseodymium arsenate, PrAsO^ 4m

Praseodymium arsenide, PrAs 4m

Praseodymium chloride, PrCl, Im Praseodymium fluoride, PrPj 5 Praseodymium oxychloride, PrOCl 9 Praseodymium sulfide, PrS 4m

Praseodymium vanadate, PrVO, 5m

Praseodymium zinc, PrZn 5m

Reserpine, C33H40N2O, 8m

Rhenium, Re 2 Rhodium, Rh 3 Rhodium vanadium 1:3, RhV, 6m

Rubidium aluminum sulfate dodecahydrate,

RbAl(S04)j-12H20 6 Rubidium amide, RbNH^ 5m

Rubidium bromate, RbBrO, 8 Rubidium bromide, RbBr , . 7 Rubidium bromotellurate, Rb,TeBrs 8 Rubidium cadmium sulfate, Rb,Cd,(SO.'), .... 7m

Rubidium cadmium trichloride, high form, RbCdClj (tetragonal) 5m

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or Page sec. Page

Rubidium cadmium trichloride, low form. 40 RbCdClj (orthorhombic) 5m 41 7m 47

54 Rubidium calcium fluoride, RbCaP3 8m 57 42 Rubidium calcium sulfate, Rb,Ca, (SO4), 7m 48 Rubidium chlorate, RbClO, 8 47 43 Rubidium chloride, RbCl 4 41 45 Rubidium chloroplatinate, RbjPtCl^ 5 53 42 Rubidium chlorostannate, RbjSnCl^ 6 46

46 Rubidium chlorotellurate, RbjTeClj 8 48 120 Rubidium chromate, RbjCr04 3m 46

58 Rubidium chromium sulfate dodecahydrate. 38 RbCr(S04)j-12H20 6 47 Rubidium cobalt fluoride, RbCoPj 8m 58

29 Rubidium cobalt sulfate, Rb2Co2(S04)3 8m 59 39 Rubidium cobalt (II) trichloride, RbCoCl, . . .

6m 57 96 Rubidium copper sulfate hydrate. 43 Rb2Cu(S04)2-6H20 8m 61 44 Rubidium fluoplatinate, Rb^PtP^ 6 48

41 Rubidium fluoride, RbP 8m 63

42 Rubidum fluosilicate, RbjSiP^ 6 49

41 Rubidium iodide, Rbl 4 43 Rubidium iron sulfate hydrate. 43 Rb2Pe(S04)2-6H20 8m 64

41 Rubidium magnesium chromium oxide. Rb2Mg2(Cr04) 8m 66

43 Rubidium magnesium chromium oxide hydrate. 50 Rb2Mg(Cr04)2-6H20 8m 68 48 Rubidium magnesium sulfate, Rb,Mg,(S04), • • 7m 50 Rubidium magnesium sulfate hydrate. 52 Rb2Mg(S04)2-6H 2O 8m 70

99 Rubidium manganese sulfate, RbjMn,(S04), .

7m 52

62 Rubidium manganese(II) trifluoride, RbMnP,

5m 44

44 Rubidium nickel sulfate, Rb2Ni2(S04)3 8m 72

56 Rubidium nickel sulfate hydrate.

Rb2Ni(S04)2-6H20 8m 74 45 Rubidium nickel (II) trichloride, RbNiCl, . .

6m 58

51 Rubidium nitrate, RbNO, (trigonal) 5m 45 Rubidium oxalate perhydrate, Rb2C204.H202 . 9m 102

43 Rubidium perchlorate, RbC104 2m 30 54 Rubidium periodate, RblO, 2m 31 43 Rubidium potassium chloride, Rbo.sKo.sCl .. 8m 76 32 Rubidium selenate , Rb2Se04 9m 44

67 7m 54

39 Rubidium sulfate, Rb2S04 8 48

52 Rubidium zinc fluoride, RbZnP, 7m 57 47 Rubidium zinc sulfate hexahydrate.

67 Rb,Zn(S04), -611,0 7m 55

40 Ruthenium, Ru 4 5 72 6m 86

123 Samarium arsenate, SmAs04 4m 33

13 Samarium arsenide, SmAs 4m 68

9 Samarium chloride, SmCl, Im 40

56 Samarium fluoride, SmP, Im 41 Samarium gallium oxide, Sm,Ga (GaOJ, Im 42

44 Samarium oxide, SmjO, (cubic) 4m 34

73 Samarium oxychloride, SmOCl Ira 43

45 Samarium tin oxide, Sm2Sn207 8m 77 43 Samarium vanadate, SmV04 5m 47 46 Scandium arsenate, SCASO4 4m 35

45 Scandium arsenide, ScAs 4m 68 Scandium oxide, 80,03 3 27 43 Scandium phosphate, SCPO4 8 50 Scandium silicate (thortveitite), Sc,SijO, .... 7m 58 Selenium, Se 5 54 Selenium oxide (selenolite), SeO, (revised). 7m 60

121
CUMULATIVE INDEX—Continued

Vol. or

sec. Silicon, Si 2 Silicon dioxide, alpha or low quartz, SiOj

(hexagonal) 3 Silicon dioxide (alpha or low cristobalite), SiOj (tetragonal) (revised) 10 Silicon dioxide (beta or high cristobalite), SiOj (cubic) 1 Silver, Ag 1 Silver, Ag (reference standard) 8m

Silver antimony sulfide, AgSbS, (cubic) 5m

Silver antimony sulfide (miargyrite),

AgSbSj (monoclinic) 5m

Silver antimony sulfide (pyrargyrite), Ag3SbS3

(trigonal) 5m

Silver antimony telluride, AgSbTe^ 3m

Silver arsenate, Ag, AsO, 5 Silver arsenic sulfide, xanthoconite, AgjAsS, 8m

Silver bromate, AgBrO, 5 Silver bromide (bromyrite), A gBr 4 Silver carbonate, Ag^CO, Im

Silver chlorate, AgClO, 7 Silver chloride, (cerargyrite), AgCl 4

Silver cyanide, AgCn 9m

Silver dysprosium, AgDy 5m

Silver erbium, AgEr 5m

Silver gadolinium, AgGd 6m

Silver holmium, AgHo 5m

Silver iodide (iodyrite), Agl (hexagonal) 8 Silver iodide, gamma, Agl (cubic) 9 Silver molybdate, Ag^MoO, 7 Silver neodymium, AgNd 5m

Silver nitrate, AgNO, 5 Silver nitrite, AgNO^ 5 Silver oxalate, AgjCjO^ 9m

Silver oxide, Ag^O Im

Silver(II) oxynitrate, Agp.NO, 4 Silver periodate. Agio, 9

Silver permanganate, AgMnO, 7m

Silver perrhenate, AgReO, 8 Silver phosphate, AgjPO< 5

Silver potassium cyanide, AgK(CN)2 8m

Silver samarium, ,AgSm 5m

Silver selenate, Ag^SeO, 2m

Silver sodium chloride. Ago.5 Nao. 5 CI 8m

Silver subfluoride, Ag,F 5m

Silver sulfate, Ag.SO, 7 Silver sulfide (argentite), Ag,S 10 Silver terbium, AgTb 5m

Silver thulium, AgTm 5m

Silver yttrium, AgY 5m

Sodium, Na 9m

Sodium acid fluoride, NaHFj 5 Sodium aluminum chloride silicate, sodalite, Na,Si,Al„0„.Cl, 7m

Sodium azide, alpha, NaN,, at-90 to -100° C 8m

Sodium azide, beta, NaNj 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^-HjO 8m

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or Page sec. Page

6 Sodium calcium beryllium aluminum fluorosili~

cfltp mplinhfinifp ("Na ^Rp^Al 24 Sin CO, T F« 1 Sodium cEilcium beryllium fiuorosilic3,te 8m 135

48 leucophanite N3-CaBeFSi o

Sodium calcium carbonato hydrate, pirssonite,

8m 138

Na Ca (CO ^ 2H O 9m 1 06

23 Sodium calcium sulfate (glauberite).

2 Na3Ca(SO ) 6m 59

48 Sodium carbonate monohydrate (thermonatrite). NajCOj-HjO 8 54

49 Sodium chlorate, NaClO, 3 51 Sodium chloride (halite), NaCl 2 41

51 Sodium chromium oxide NajCrO, 9m 48

47 Sodium chromium oxide hydrate, 56 Na,Cr04.4HjO 9m 50 126 Sodium cobalt (II) sulfate tetrahydrate, 57 Na-CoCsn 1 .4H O 6m 61

46 Sodium cyanate NaCNO 2m 33 44 Sodium cyanide NaCN (cubic) 78 44 Sodium cyanide, NaCN (orthorhombic) at 6

° C 1 79 44 Sodium dichromate dihydrate, Na Cr,07»2H-,0 7m fi9 46 Sodium fluoride (villiaumite) NaP 1 63 66 Sodium hexametaphosphate hexahydrate.

67 Na P O -GH O 5m 54

87 Sodium hvdrogen silicate tetrahydrate, 68 Na.H SiO -dH O 7m 163 51 Sodium hydrogen sulfate hydrate, 48 NaHSO .HO 9m 52 45 Sodium hydroxide NaOH at 300 ° C 4m 69

71 Sodium iodate NalO 7 47

59 RnHiiim in(ii(ip NaT 4 31

60 rwi inm irnn flii nr i(i p IMa K'pT^^ 9m 54 47 Sodium lanthanum fluosilicate, 45 7m 64

61 Sodium magnesium aluminum boron hydroxy

49 silicate, dravite, NaMg, AljB3Si50j7(OH)4 .

,3ra 47

155 Sodium magnesium sulfate tetrahydrate. 53 bloedite Na5Mg(SO ) -411 0 . 6m 63

62 Sodium manganese (II) trifluoride, NaMnP, 6m 65

78 Sodium mercury (II) trichloride dihydrate. 73 NaHffOl .2h O 6m 66

32 Sodium molybdate NajMoO^ Im 46 79 Snfiiiim mnlvhHpnnm nviflp Nfi Mn O 9m 110

53 OU LliUill U cU UJ nil u III iiUU olilL-dl c, 46 CNa N(i ^ fRin ^ F 7m RRoo

51 Sn/iiiim •i^J \11 Uiil ni111 n\i \jt\. a1C:l (JT^ ^ 11 } qjiI oLLL fatp 1 CILC hPtmVivHmf L"lrl oAij \X1 dUC,p 74 Na Nii'c^n "1 ,4N O 6m 68 74 SnHiiim nifrafp ('*^nfia-ni fpr"! NaNO 6 50 75 RnHi iim n i f ri i"P Na NO 4 62 105 SoHiiim nrfhnf iin ffsta fpi'TV ^ dihvdrafp 63 Na WO .9H O 2m 33

Sr\Hinm nY3lnf"p Nn C O 6m 70

158 tJtJ LLL Lull ^Cil^llJ.vJlCl.L.C, i\ CL\jl\J^

\^*- 1"^^"^ IIUIII UX^./ ^ . . . 7 49

129 RnHi iim nprinHafp NaTO 7 48

1 30 Snfli 11 m n ra '^pnrl vm i iim flnnsilinatp 160 CNa_ Pr 1 (S\0 IF .... 7m 68

51 Sodium selenate Na2SeO, 9m 55

65 Sodium silicate alpha (III) Na2Si205 8m 141 47 Sodium sulfate (thenardite), Na^SO^ 2 59

3 60 132 OtJLll Lull tcLl <liii\iLcL\JiiKjayiiCi\jX: Ltr Li cuij' Lli CILC

alpha, Na,P„Oj2-4H20 (monoclinic) 10 52 Sodium tetrametaphosphate tetrahydrate, beta. Na,P,0,j-4HjO (triclinic) 2m 35 7m 166

122
CUMULATIVE INDEX—Continued

Vol. or sec. Page

3m 49 Sodium trimetaphosphate monohydrate,

NajPjO.-HjO 3m 50 Sodium tungstate, Na^WO^ Im 47 Sodium zinc sulfate tetrahydrate,

Na,Zn(S04)2-4H,0 6m 72 6m 74 Sodium zirconium fluoride, Na^Zr^F,, 8m 144

Strontium arsenate, Sr,(AsO,)3 2m 36

Strontium azide, Sr(N3)2 8m 146

Strontium boron oxide, SrB,0, 3m 53

Strontium boron oxide, SrB^O, 4m 36 Strontium bromide hexahydrate, BrBr^-GH^O . .

4 60 Strontium carbonate (strontianite), SrCO, . . .

3 56

Strontium chloride, SrCl^ 4 40

Strontium chloride hexahydrate, SrClj-eH^O .4 58 Strontium fluoride, SrF, 5 67

Strontium formate, Sr (CHO^), 8 55 Strontium formate dihydrate, SrCCHO,)^ -21120 (orthorhombic) 8 56

Strontium indium hydroxide, SrjInjCOIDij 6m 76

Strontium iodide hexahydrate, Srl^-GH^O 8 58 Strontium molybdate, SrMoO< 7 50

Strontium nitrate, Sr(N03)3 1 80

Strontium oxide, SrO 5 68 Strontium peroxide, SrO^ 6 52

Strontium scandium oxide hexahydrate,

SrjSCjO^.eHjO 6m 78

Strontium sulfate (celestite), SrSO< 2 61

Strontium sulfide, SrS 7 52

Strontium telluride, SrTe 4m 69

Strontium tin oxide, SrSnOa 8m 80

Strontium titanate, SrTiO^ 3 44

Strontium tungstate, SrWO, 7 53

Strontium zirconate, SrZrO, 9 51 Sulfamic acid, NH,SO, 7 54

Sulfur, S (orthorhombic) 9 54

Tantalum, Ta 1 29

d-Tartaric acid, C^HsOfi 7m 168 Tantalum silicide, TaSi, 8 59 Tellurium, Te 1 26

Tellurium(IV) oxide (paratellurite), TeO,

(tetragonal) 7 56

Tellurium(IV) oxide, paratellurite, TeOj

(tetragonal) 10 55

Tellurium(IV) oxide, tellurite, TeOj (ortho- rhombic) 9 57 Terbium arsenate, TbAsO, 3m 54 Terbium arsenide, TbAs 5m 75 Terbium nitride, TbN 4m 70 Terbium phosphide, TbP 5m 76 Terbium selenide, TbSe 5m 76 Terbium sulfide, TbS 5m 77 Terbium telluride, TbTe 5m 77 Terbium vanadate, TbVO, 5m 56 Thallium aluminum sulfate dodecahydrate.

T1A1(S0 )

• 12H O 6 53

Thallium(I) arsenate, Tl,AsO, 2m 37 Thallium azide, TlNj 8m 82

Thallium(I) bromate, TlBrO, 8 60 Thallium bromide, TlBr 7 57 Thallium cadmium sulfate, Tl2Cd2(S04)3 8m 83

Thallium(I) chlorate, TICIO, 8 61

m_Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Thallium(I) chloride, TlCl 4 51 Thallium chloroplatinate, Tl,PtClj 5 70 Thallium chlorostannate, Tl^SnCl^ 6 54 Thallium chromate, Tl^CrO, 3m 54 Thallium chromium sulfate dodecahydrate,

TlCr(SOj2-12H20 6 55 Thallium cobalt sulfate, Tl2Co2{S04)3 8m 85 Thallium cobalt sulfate hexahydrate,

Tl,Co(SOJ,-6H,0 7m 70 Thallium copper sulfate hexahydrate,

Tl,Cu(S0,),'6H,0 7m 72

Thallium fluosilicate, TljSiFg 6 56 Thallium gallium sulfate dodecahydrate,

TlGa(SOJ,-12H20 6 57

Thallium(I) iodate, TlIO, 8 62

Thallium(I) iodide. Til (orthorhombic) 4 53 Thallium iron sulfate hydrate,

TljFe(S04)2-6H20 8m 87 Thallium magnesium chromium oxide,

Tl2Mg2(Cr04)3 8m 89 Thallium magnesium sulfate hexahydrate,

Tl2Mg(SOj2.6H20 7m 74 Thallium manganese sulfate, Tl,Mn,(S04), ... 7m 76 Thallium nickel sulfate hexahydrate,

Tl,Ni(S0Jj.6H,0 7m 78 Thallium(l) nitrate, TINO, 6 58

Thallium(IlI) oxide, Tl^O, 2 28 Thallium(I) perchlorate, TICIO4 2m 38

Thallium(I) phosphate, TljPO, 7 58

Thallium(III) phosphate, TIPO4 7 59

ThalLLum(I) sulfate, Tl^SO^ 6 59 Thallium(I) thiocyanate, TICNS 8 63

Thallium(I) tungstate, Tl,WO, Im 48 Thallium zinc sulfate hexahydrate,

Tl,Zn (S0J,.6H,0 7m 80 Thorium arsenide, ThAs 4m 70 Thorium oxide (thorianite), ThO, 1 57 Thulium arsenate, TmAsO, 3m 56 Thulium arsenide, TmAs 4m 71 Thulium nitride, TmN 4m 71 Thulium sesquioxide, Tm^O, 9 58 Thulium telluride, TmTe 4m 72 Thulium vanadate, TmVO, 5m 57

Tin, alpha, Sn (cubic) 2 12

Tin, beta, Sn (tetragonal) 1 24 Tin arsenide, SnAs .- 4m 37

Tin(II) fluoride, SnF, 3m 51 Tin(IV) iodide, SnI, 5 71

Tin(II) oxide, SnO 4 28 Tin(IV) oxide (cassiterite), SnOj 1 54 Tin sulfide (berndtite), beta, SnSj 9m 57

Tin(Il) telluride, SnTe 7 61 Titanium, Ti 3 1 Titanium dioxide, brookite, TiOj (ortho- rhombic) 3m 57 Titanium oxide (anatase), TiO, (revised) 7m 82

Titanium oxide (rutile), TiO, (revised) 7m 83

Titanium(lll) oxide, TiO,. 5„ 9 59 Titanium silicide, TijSij 8 64 Titanium sulfide, TiS^ 4m 72 Titanium sulfide, Ti^S 8m 149 Trimethylammonium chloride, (CH3)3NHC1 ... 9m 113 2,4,6-Trinitrophenetole, C2HsOCsH,(NO,),. . . 8m 152 Tungsten, W 1 28 Tungsten, W (reference standard) 8m 2

123
CUMULATIVE INDEX—Continued

Vol. or sec. Page

Tungsten sulfide (tungstenite), WS^ 8 65 Uranium dioxide (uraninite), UO, 2 33 Uranium oxide, UO 5m 78 Uranium selenide, USe 5m 78 Uranium telluride, UTe 4m 73 Urea, COCNH,), 7 61

uric acid, C5H4N4O3 8m 154 Vanadium, V 9m 58 Vanadium(V) oxide, V,0, 8 66

Ytterbium arsenate, YbAsO, 4m 38 Ytterbium arsenide, YbAs 4m 73 Ytterbium gallium oxide, YbjGa^CGaOJ , Im 49 Ytterbium nitride, YbN 4m 74 Ytterbium oxide, YbjO, 6m 80 Ytterbium selenide, YbSe 5m 79 Ytterbium telluride, YbTe 5m 79

Ytterbium(III) vanadate, YbVO, 5m 58 Yttrium arsenate, YAsO, 2m 39

Yttrium arsenide, YAs 4m 74 Yttrium gallium oxide, Y,Ga,(GaOj3 Im 50 Yttrium oxide, Y^O, 3 28 Yttrium oxychloride, YOCl Im 51 Yttrium phosphate (xenotime), YPO, 8 67 Yttrium sulfide, YS 5m 80

Yttrium telluride, YTe 4m 75

Yttrium vanadate, YVO, 5m 59

Zinc, Zn 1 16 Zinc aluminate (gahnite), ZnAl^O, 2 38 Zinc antimony oxide, ZnSbjO^ 4m 39 Zinc borate, ZnB,0, 1 83

Vol. or sec. Page

Zinc carbonate, smithsonite, ZnCXD, 8 69 Zinc chromium oxide, ZnCr20, 9m 59 Zinc cyanide, ZnCCN)^ 5 73 Zinc fluoride, ZnP, 6 60 Zinc fluosilicate hexahydrate, ZnSiPj-6HjO . . 8 70 Zinc germanate, ZUjCeO, 10 56 Zinc glutamate dihydrate, ZnC, H,N04' 2H,0 7m 170 Zinc iodide, Znl, 9 60 Zinc iron oxide (franklinite), ZnPejO< 9m 60 Zinc molybdate, Zn,Mo,0, J 7m 173 Zinc orthosilicate (willemite), Zn^SiO^ 7 62 Zinc oxide (zincite), ZnO 2 25 Zinc pyrosilicate hydrate, hemimorphite,

Zn,(OH),Si,0,.HjO 2 62 Zinc selenide, ZnSe 3 23 Zinc sulfate (zinkosite), ZnSO^ 7 64 Zinc sulfate heptahydrate (goslarite),

ZnSO,-7HjO 8 71 Zinc sulfide (wurtzite), alpha ZnS (hexagonal) 2 14 Zinc sulfide (sphalerite), beta ZnS (cubic) ... 2 16 Zinc telluride, ZnTe 3m 58 Zinc tungstate (sanmartinite), ZnWO, 2m 40 Zirconium, alpha, Zr 2 11 Zirconium dihydride, ZrH^ 5m 60 Zirconium iodate, Zr{lO^)^ Im 51 Zirconium nitride, ZrN 5m 80 Zirconium oxide, ZrO 5m 81 Zirconium phosphide, ZrP 4m 75 Zirconium silicate, zircon, ZrSiO, 4 68 Zirconium sulfate tetrahydrate, Zr(S04)j -41150 7 66

m—Monograph 25- A mineral name in ( ) indicates a synthetic sample.

124
CUMULATIVE MINERAL INDEX

Vol. or sec Page

Alabandite, MnS 4 n

i\liim, KAl(SO^)j-12HjO 6 36 Ammonia-niter, NH.NO, 7 4 Anatase, TiO, (revised) 7m 82

Andradite, Ca,PejSi30,j 9 22

Anglesite, PbSO< 3 67

Anhydrite, CaSO< 4 65

Aphthitalite, K3Na(S04), 6m 52

Aragonite, CaCO, 3 53

Argentite, Ag^S 10 51 Arcanite, KjSO< 3 62

Arsenoiite, ASjO, 1 51

Aurostibite, AuSb, 7 18 Azurite, Cu3(OH)j(CO,), 10 30

Barite, BaSO^ 3 65

Berlinite, AlPO^ 10 3 Berndtite, SnSj 9m 57

•Beryl, Be,Al,(SiO,). 9 13 Bismite, (alpha) Bi,0, 3m 17 Bismoclite, BiOCl 4 54

Bismuthinite, BijS, (revised) 5m 13 Bloedite, Na,Mg(S04)j-4H20 6m 63 Bohmite, AljO,-HjO 3 38

Bromellite, BeO 1 36

Bromyrite, AgBr 4 46 Brookite, TiO^ 3m 57

Brucite, Mg(0H)2 6 30 Bunsenite, NiO 1 47

Calcite, CaCO, 2 51 Calomel, HgjClj 1 72

Carnallite, KMgClj-SHjO 8m 50

Cassiterite, SnO, 1 54

Celestite, SrSO. 2 61

Cerargyrite, AgCl 4 44

Cerianite, CeOj 1 56

Cerussite, PhCO, 2 56

Cervantite, Sb^O^ 10 8 Chalcocyanite, CuSO, 3m 29 Chloraluminite, AlClj-eHjO 7 3 Chlorocalcite, KCaCl, 7m 36 Chrysoberyl, BeAl^O^ 9 10 Cinnabar, HgS 4 17 Claudetite, ASj03 3m 9 Clausthalite, PbSe 5 38

Cordierite, MgjiAl^SisO,, (orthorhombic) Im 28

Cordierite, Mg,Al.Si50„-(hexagonaI) Im 29 Corundum, AljO, 9 3 Cotunnite, PbCl^ 2 45

Covellite, CuS 4 13

Cristobalite, (alpha or low) SiO, (revised) ... 10 48

Cristobalite, (beta or high) SiO, 1 42

*Cryolithionite, LijNajAljFi^ 9m 23

Cryptohalite, (NH4)2SiP^ 5 5 Cuprite, CUjO 2 23 Diamond, C 2 5 Diaspore, Alj03-H20 3 41 Diopside, CaMg(SiO,)2 5m 17 Dravite, NaMg,Al,B,Si,0„(OH)4 3m 47

Elpasolite, KjNaAlP^ 9m 43

•Enstatite, lVlgSi03 6 32

Epsomite, MgSO^-7HjO 7 30 Eschynite, CeNbTiO^ 3m 24

Eskolaite, Cr^Oj 5 22

Natural mineral. M— Monagraph 25.

Vol. or

sec. Page

Ettringite, Alj03.6CaO-3SO,-31HjO 8 3 Fairchildite, K2Ca(C03)2 8m 48

.Fluorapatite, Ca, F(P04), 3m 22

Fluorite, CaFj 1 69

Porsterite, Mg^SiO, 1 83

Franklinite, ZnPe^O^ 9m 60

Fresnoite, Ba^TiSijOg 9m 14 Galaxite, MnAl^O, 9 35 Galena, PbS 2 18 Gahnite, ZnAl.O^ 2 38

Geikielite, MgTiOj 5 43

Gersdorffite, NiAsS Im 35

Glauberite, Na^CaiSO^)^ 6m 59

Goslarite, ZnS04-7HjO 8 71 Greenockite, CdS 4 15 Halite, NaCl 2 41 Hemimorphite, Zn,(OH)jSijO,-H30 2 62

Hieratite, K^SiF^ 5 50 Huebnerite, MnWO^ 2m 24 Humite, SMgjSiO^-MgF^ Im 30

lodyrite, Agl 8 51 Jacobsite, MnFe,0, 9 36 Langbeinite, KjMg2(SOJ3 6m 40 *Leucophanite, NaCaBeFSijOt 8m 138

Litharge, PbO (red) 2 30 Lithiphosphate, Li3P04 4m 21 Loellingite, FeASj 10 34 Magnesite, MgCO, 7 28 Magnetite, Fe,0, 5m 31 Malachite, Cu,(OH)2CO, 10 31 Manganolangbeinite, K2Mn2(S04)3 6m 43 Manganosite, MnO 5 45

Marshite, Cul 4 38 Mascagnite, (NH,)jSO, (revised) 9 8 Massicot, PbO (yellow) 2 32

Matlockite, PbFCl 1 76

Melanterite, FeS04-7H20 8m 38

*Meliphanite, Na.63Ca, 3,BeAl.,3Si .,,06.25 75 8m 135 Metacinnabar, HgS 4 21

Miargyrite, AgSbS^ 5m 49

Millerite, NiS Im 37 Minium, Pb,0. , 8 32

Mitscherlichite, K2CUCI4.2H2O 9m 34 Molybdenite, MoS, 5 47 Molybdite, MoO, 3 30 Montroydite, HgO (revised) 9 39

Mullite, 3Alj03-2SiOj 3m 3 Nantokite, CuCl 4 35 Newberyite, MgHPO.-SHjO 7m 139

Niter, KNO3 3 58

Nitrobarite, Ba(NO,)j 1 81 Norbergite, Mg^SiO^-MgFj 10 39 Oldhamite, CaS 7 15 Otavite, CdC03 7 11 Oxammite, (NH4)jCjO,-HjO 7 5 *Paratellurite, TeO^ 10 55

Paratellurite, TeO^ 7 56

Partridgeite, Mn^O, 9 37

Periclase, MgO 1 37 Perovskite, CaTiOj 9m 17 Phenacite, Be^SiO, 8 11 Picrochromite, MgCr^O^ 9 34

Picromerite, K2Mg(S04)2-6H20 8m 54

*Pirssonite, Na^Ca (003)2. 2H2O 9m 106

Portlandite, Ca(OH)j 1 58 Powellite. CaMoO^ 6 22

125
CUMULATIVE MINERAL INDEX—Continued

Vol. or sec. Page

Pyrargyrite, AgjSbSj 5m 51 Pyrite. PeS^ 5 29 Pyrope, Mg,Al,(SiO^), 4m 24

* Quartz, SiOj (alpha or low) 3 24 Rammelsbergite, NlAs, 10 42

Retgersite, NiSO.-SHjO 7 36 Rhodochrosite, MnCO, 7 32

Rutile, TiOj (revised) 7m 83

Safflorite, CoFeAs, 10 28 Sal-ammoniac, NH,C1 1 59

Sanmartinite, ZnWO„ 2m 40

Scacchite, MnClj Bm 43 *Scheelite, CaWO. 6 23

Selenolite, SeO, (revised) 7m 60

Sellaite, MgF^ 4 33 Senarmontite, Sbj03 3 31

Skutterudite, CoAs, 10 21 *Smithsonite, ZnCOj 8 69

Sodalite, Na.Si,Al,0„^Cl, 7m 158

Soda-niter, NaNO, 6 50

Sphalerite, ZnS 2 16 Spherocobaltite, C0CO3 10 24

Spinel, MgAl,0„ 2 35

Spinel, MgAljO, (revised) 9m 25

Stibnite, Sb^S, 5 6

Stolzite, PbWO„ (revised) 5m 34

Strontianite, SrCO, 3 56

Vol. or

sec. Page

Struvite, MgNH,PO,.6H,0 3m 41

Sylvite, KCl 1 65

Tellurite, TeO, 9 57

Tellurobismuthite, Bi^Te, 3ra 16 Tenorite, CuO 1 49 Teschemacherite, NH^HCO^ 9 5 Tschermigite, NH,Al(SO«),.12HjO 6 3 Thenardite, Na^SO,, 2 59

Thermonatrite, NajCXJj-HjO 8 54 Thomsenolite, NaCaAlP^-HzO 8m 132

Thorianite, ThO^ 1 57

Thortveitite, Sc,Si,0, 7m 58 Tiemannite, HgSe 7 35 Topaz, AljSiO<(F,OH)j Im 4

Trevorite, NiFe^O,, 10 44

Tungstenite, WS, 8 65

Uraninite, UO, 2 33

Uvarovite, Ca,Cr3(SiO,), 10 17 Valentinite, Sb^O, 10 6 Villiaumite, NaF 1 63

Willemite, Zn,SiO. 7 62

Witherite, BaC03 2 54

Wulfenite, PbMoO, 7 23

Wurtzite, ZnS 2 14 •Xanthoconite, AgjAsSj 8m 126 Xenotime, YPO„ 8 67

Zincite, ZnO 2 25

Zinkosite, ZnSO, 7 64 Zircon, ZrSiO. 4 68

Natural mineral, m—Monograph 25. 126
FORM MBS-It4A n-7n

U.S. DEPT. OF COMM. 1. PUBLICATION OR REPORT NO. 2. Gov't Accession BIBLIOGRAPHIC DATA w„ r,^ „

No- SHEET NBS-MN 25-9

3. Recipient's Accession No.

4. TITLE AND SUBTITLE

Standard X-ray Diffraction Powder Patterns

Section 9. Data for 63 Substances

5. Publication Date December, 1971

6. Performing Organization Code

7. AUTHOR(S) Howard E. Swanson, Howard F. McMurdie, Marlene C. Morr

Cloise H. Evans, B. Paretzkin, Johan H. deGroot & Simon J. Carmel

^Performing Organization

9. PERFORMING ORGANIZATION NAME AND ADDRESS

NATIONAL BUREAU OF STANDARDS

DEPARTMENT OF COMMERCE

WASHINGTON, D.C. 20234

10. Project/Task/Work Unit No. 3130162

11, Contract/Grant No.

12. Sponsoring Organization Name and Address

Same

13. Type of Report & Period Covered Final

14. Sponsoring Agency Code

15. SUPPLEMENTARY NOTES

16. ABSTRACT (A 200-word or less factual summary of most significant information. If document includes a significant bibliography or literature survey, mention it here.) Standard x-ray diffraction patterns are presented for 63 siibstances. Forty of these

patterns represent experimental data and 23 are calculated. The experimental x-ray

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

were assigned Miller indices determined by comparison with computed interplanar

spacings consistent with space group extinctions. The densities and lattice constants were calculated, and the refractive indices were measured whenever possible. The

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

structure data. Both peak height and integrated intensities were reported for the

calculated patterns.

17. KEY WORDS (Alphabetical order, separated by semicolons)

Crystal structure; integrated intensities; lattice constants; peak intensities; powdei

patterns; reference intensities; standard; x-ray diffraction

18. AVAILABILITY STATEMENT

^UNLIMITED.

1 1 FOR OFFICIAL DISTRIBUTION. DO NOT RELEASE

TO NTIS.

19. SECURITY CLASS

(THIS REPORT)

UNCL ASSIFIED

21. NO. OF PAGES

128

20. SECURITY CLASS

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UNCLASSIFIED

22. Price

$1.25

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