lilag.

i 1969

NAT'L INST, OF STAND & TECH R I.C.

AlllDM aflflflflfl

NBS

PUBLICATIONS

NBS MONOGRAPH 25 —SECTION 7

Standard X-ray Diffraction

Powder Patterns

U.S. DEPARTMENT OF COMMERCE

NATIONAL BUREAU OF STANDARDS

r
NATIONAL BUREAU OF STANDARDS

The National Bureau of Standards ' was established by an act of Congress March 3, 1901. Today,

in addition to serving as the Nation's central measurement laboratory, the Bureau is a principal

focal point in the Federal Government for assuring maximum application of the physical and

engineering sciences to the advancement of technology in industry and commerce. To this end

the Bureau conducts research and provides central national services in four broad program

areas. These are: (1) basic measurements and standards, (2) materials measurements and

standards, (3) technological measurements and standards, and (4) transfer of technology.

The Bureau comprises the Institute for Basic Standards, the Institute for Materials Research, the

Institute for Applied Technology, the Center for Radiation Research, the Center for Computer

Sciences and Technology, and the Office for Information Programs.

THE INSTITUTE FOR BASIC STANDARDS provides the central basis within the United

States of a complete and consistent system of physical measurement; coordinates that system with measurement systems of other nations; and furnishes essential services leading to accurate and

uniform physical measurements throughout the Nation's scientific community, industry, and commerce. The Institute consists of an Office of Measurement Services and the following technical

divisions:Applied Mathematics—Electricity—Metrology—Mechanics—Heat—Atomic and' Molecular Physics—Radio Physics -—Radio Engineering -—Time and Frequency -' —Astrophysics -—Cryogenics.

THE INSTITUTE FOR MATERIALS RESEARCH conducts materials research leading to im- proved methods of measurement standards, and data on the properties of well-characterized

materials needed by industry, commerce, educational institutions, and Government; develops,

produces, and distributes standard reference materials; relates the physical and chemical properties of materials to their behavior and their interaction with their environments; and provides

advisory and research services to other Government agencies. The Institute consists of an Office of Standard Reference Materials and the following divisions: Analytical Chemistry—Polymers—Metallurgy—Inorganic Materials—Physical Chemistry.

THE INSTITUTE FOR APPLIED TECHNOLOGY provides technical services to promote

the use of available technology and to facilitate technological innovation in industry and Government; cooperates with public and private organizations in the development of technological

standards, and test methodologies; and provides advisory and research services for Federal, state, and local government agencies. The Institute consists of the following technical divisions and

offices: Engineering Standards—Weights and Measures — Invention and Innovation — Vehicle Systems Research—Product Evaluation—Building Research—Instrument Shops—Measurement Engineering—Electronic Technology—Technical Analysis.

THE CENTER FOR RADIATION RESEARCH engages in research, measurement, and application of radiation t^ the solution of Bureau mission problems and the problems of other agencies and institutions. The Center consists of the following divisions: Reactor Radiation—Linac Radiation—Nuclear Radiation—Applied Radiation. THE CENTER FOR COMPUTER SCIENCES AND TECHNOLOGY conducts research and

provides technical services designed to aid Government agencies in the selection, acquisition, and effective use of automatic data processing equipment; and serves as the principal focus

for the development of Federal standards for automatic data processing equiprrient, techniques,

and computer languages. The Center consists of the following offices and divisions: Information Processing Standards—Computer Information — Computer Services — Sys- tems Development—Information Processing Technology.

THE OFFICE FOR INFORMATION PROGRAMS promotes optimum dissemination and

accessibility of scientific information generated within NBS and other agencies of the Federal government; promotes the development of the National Standard Reference Data System and a system of information analysis centers dealing with the broader aspects of the National Measure- ment System, and provides appropriate services to ensure that the NBS staff has optimum accessibility to the scientific information of the world. The Office consists of the following

organizational units:

Office of Standard Reference Data—Clearinghouse for Federal Scientific and Technical Information ' —Office of Technical Information and Publications—Library—Office of Public Information—Office of International Relations.

' Headquarters and Laboratories at Gaithersburg. Maryland, unless otherwise noted: mailing address Washington, D.C. 20234.

- Located at Boulder. Colorado 80302. Located at 5285 Port Royal Road, Springfield. Virginia 22151.
HXmm. BURikU OF STANflARCS

,us^(=>

UNITED STATES DEPARTMENT OF COMMERCE

Maurice H. Stans, Secretary National Bureau of Standards

Standard X-ray Diffraction

Powder Patterns

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

and E. H. Evans

Ui^i National Bureau of Standards^ Monograph 25—Section 7

Nat. Bur. Stand. (U.S.), Monogr. 25 Section 7, 188 pages (Sept. 1969) CODEN: NBSMA

Issued September 1969

For sale by the Superintendent of Documents, U.S. Government Printing Office Washington, D.C. 20402 - Price .$1.50
Library of Congress Catalog Card Number: 53-61386
Contents

Page

Introduction , 1 Experimental patterns:

Ammonium Cadmium Sulfate,

(NHJ3 Cd^ (50,^3.. 5 Ammonium Copper Chloride, NH^CuCl, 7 Ammonium Manganese Sulfate,

(NHJ, Mn, (SOJ3 8 Barium Borate, BaBgOig 10 Cesium Calcium Sulfate, Cs2Ca2 (SOJ3 .... 12 Cesium Copper Sulfate Hexahydrate,

Cs^CuCSOJ^ • 6H20 14 Cesium Iron Sulfate Hexahydrate,

Cs2Fe(SOj2 • 6H2O.. 16 Cesium Magnesium Sulfate Hexahydrate,

Cs2Mg(SOj2 • 6H2O 18 Cesium Manganese Sulfate Hexahydrate,

Cs2Mn(S04)2 • 6H2O 20

Cesium Mercury Chloride, CsHgCla 22 Cesium Nickel Sulfate Hexahydrate,

Cs2Ni(S04)2 • 6H2O 23

Cesium Zinc Sulfate Hexahydrate,

Cs2Zn(S04)2 • 6H2O 25

Imidazole Nickel Nitrate,

(C3H,N,),N1(N03)2 27 Magnesium Molybdate, MgMo04 28

Magnesium Perchlorate Hexahydrate,

Mg(C104)2 • 6H20 30

Mercuric Iodide, Hglj (tetragonal) (revised) 32 Potassium Cadmium Sulfate, KjCdj (804)3 34

Potassium Calcium Chloride (chlorocalcite), KCaCla..... 36

Potassium Calcium Magnesium Sulfate,

K2CaMg(S04)3 37 Potassium Calcium Sulfate, KjCaj (804)3... 39 Potassium Copper Chloride, KCuClg 41 Potassium Nickel Fluoride, KNiFj 42 Potassium Zinc Sulfate Hexahydrate,

K2Zn(SOj2 • 6H20 43

Rubidium Cadmium Sulfate, Rb2 Cdj (804)3 45

Rubidium Calcium Chloride, RbCaClg ....... 47 Rubidium Calcium Sulfate, Rb2 Ca2 (804)3.. 48

Rubidium Magnesium Sulfate,

Rb2Mg2 (504)3 50

Rubidium Manganese Sulfate,

RbjMnj (804)3 52 Rubidium Strontium Chloride, RbSrClg 54

Rubidium Zinc Sulfate Hexahydrate,

RbjZn (804)2 • 6H2O 55 Rubidium Zinc Fluoride, RbZnFg 57 Scandium Silicate (thortveitite), 8028120? .. 58

Selenium Oxide (selenolite), SeOj (revised) 60

Sodium Dichromate Dihydrate,

Na2Cr207 • 2H2O 62

Sodium Lanthanum Fluosilicate,

NajLae (8104), F^ 64

Sodium Neodymium Fluosilicate, • Na,Nd3 (8104), F^ 66

Sodium Praseodymium Fluosilicate,

Na2Pr3 (8i04),F, 68

ThalTTum Cobalt Sulfate Hexahydrate,

Tl2Co(S04)2 • 6H2O 70

Page

Thallium Copper Sulfate Hexahydrate,

Tl2Cu(S04)2 • 6H2O 72 Thallium Magnesium Sulfate Hexahydrate,

Tl2Mg(S04)2 • 6H20 74 Thallium Manganese Sulfate, Tl2Mn2(S04), 76

Thallium Nickel Sulfate Hexahydrate,

Tl2Ni(S04)2 • 6H20 78 Thallium Zinc Sulfate Hexahydrate,

Tl2Zn(S04)2 • 6H2O 80 Titanium Oxide (anatase), Ti02 (revised)... 82 Titanium Oxide (rutile), Ti02 (revised) 83

Calculated patterns:

Arsenic Acid, H5AS3O10 84 Azobenzene, C 10 H 12 N 2 86 Beryllium Calcium Oxide, Be^CaijOzg 89 Beryllium Niobium, Be2Nb 92

Cadmium Nitrate Tetrahydrate,

Cd(N03)2 • 4H2O 93

Calcium Phosphate, beta-pyro-, Ca2P207... 95

Cerium Copper, CeCus 99

Cesium Cerium Chloride, Cs2CeCl6 101 Cesium Iodine Bromide, Csl2Br 103

Cesium Lithium Fluoride, CsLiF2 105

Chromium Fluoride, CrjF; 108

Copper Glutamate Dihydrate,

CUC5H7NO4 • 2H2O 110

Copper Phosphate, alpha-pyro- CU2P2O7... 113

Dibenzoylmethane, C 15 Hi 2^2 115

Gadolinium Chloride Hexahydrate,

GdCl3 • 6H2O 118

Hexamethylenediammonium Adipate,

C,2H26N204 121 Imidazole Zinc Chloride, (C3H4N2)2ZnCl2 123

Lithium Beryllium Fluoride, LijBeFi 126

Lithium Rubidium Fluoride, LiRbF2 128

Lithium Uranium Fluoride, LiUFj 131 Magnesium Chloride Dodecahydrate,

MgCl2 • I2H20 135

Magnesium Hydrogen Phosphate Trihydrate, newberyite, MgHP04 * 3H2O 139

Manganese, alpha, Mn 142 bis-(N-isopropyl-3-ethylsalicylaIdiminato)

Palladium, (C ,2 H i^NO) aPd 144

N-methylphenazinium Tetracyanoquinodimethanide, C 25 H isNj 146

Niobium Oxychloride, NbOClj 148

Phosphorus Bromide, PBr, 150

Pimelic Acid, C7H12O4 153

Silver Permanganate, AgMn04 155

Sodium Aluminum Chloride Silicate, sodalite, Na8Si6Al,0 24Cl2 158

Sodium Borate, Nag BgO 13 160

Sodium Hydrogen Silicate Tetrahydrate,

Na2H28i04 • 4H2O 163

Sodium Tin Fluoride, NaSnsFj 166

d-Tartaric Acid, C^HeO^ 168

Zinc Glutamate Dihydrate,

ZnC5H7N04 • 2H20 170

Zinc Molybdate, ZnjMOjOs 173

Cximulative index to Circular 539, Volumes 1 through 10, and Monograph 25, Sections 1 through 7 177 Cumulative mineral index 185

iii
Errata

Monograph 25, Section 7

Monograph 25

Sec. 4, p. 4, column 2; at line 4 in the table, for hkl (211), the 2d value for Tungsten (W) should be 73a 84

Sec. 4, p. 23, hkl's for 2.036, 1.815, and 1.3505 should be 104, 221, and 401 respectively. Sec. 6, p. 4; in the l3th line from the end, the formula should be MgFj

Sec. 6, p. 22; the space group symbol should be Cj u - R3c

Sec. 6, p. 42; the error for the NBS lattice constant in the table should be +.0001

Sec, 6, p. 63; the second word of the title should be Magnesium

STANDARD X-RAY DIFFRACTION POWDER PATTERNS

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

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

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

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

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

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

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

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

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

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

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

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

The following 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 1, Standard X-ray Diffraction Powder Patterns (Data for 46 substances)

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

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

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

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

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

60 cents.

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

additional one-fourth of the purchase price for postage.

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

Office.

iv
STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Section 7. —Data for 81 substances

Howard E. Swanson, Howard F. McMurdie,' Marlene C. Morris,' and Eloise H. Evans

'

Standard x-ray diffraction powder patterns are presented for 81 substances. Forty-five of these patterns represent experimental data and 36 are calculated. The experimental x-ray powder dif- fraction patterns were obtained with a Geiger or proportional counter x-ray diffractometer, using

samples of high purity. All d-values were assigned Miller indices determined by comparison with computed interplanar spacings and from consideration of 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; peak intensities; reference intensities;

lattice constants; powder patterns; standard; x-ray diffraction.

INTRODUCTION

The Powder Diffraction File [l968]^ is a compilation of diffraction patterns, gathered from many

sources and produced under the auspices of the

Joint Committee on Powder Diffraction Standards/

The File is used for identification of crystalline

materials by matching d-spacings and diffraction

intensity measurements. Under the partial sponsorship of the Joint Committee, our program at the National Bureau of Standards contributes new data

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

presents information for 81 compounds (45 experimental and 36 calculated patterns), and is the seventeenth of the series of "Standard X-ray Diffraction Powder Patterns."'*

EXPERIMENTAL POWDER PATTERNS

Sample. The samples used to make NBS pat- terns were special preparations of high purity obtained from a variety of sources or prepared in small quantities in our laboratory. Treating the

sample by appropriate annealing, recrystallizing, or heating in hydrothermal bombs improved the

definition of most of the patterns. A check of phase

purity was usually provided by the x-ray pattern

itself, when it was indexed by comparison with

computed d-values.

1 Research Associate, at the National Bureau of Standards, sponsored by the Joint Committee on Powder Diffraction Standards.

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

^Thls committee is sponsored jointly by the American Society for Testing and Materials, the American Crystallographic

Association, the (British) Institute of Physics, and The National Association of Corrosion Engineers.

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

Optical data, color. A microscopic inspection

for phase purity was made on the nonopaque materials during the refractive index determination.

The latter was done by grain-immersion methods

in white light, with oils standardized in sodium

light, in the range 1.40 to 2.1. The names of the sample colors were selected

from the ISCC-NBS Centroid Color Charts [l965] .

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. 1 [1952].

Orthorhombic cell dimensions are presented

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

et al., 1944] . A computer program [Evans et al., 1963] assigned hkl's and refined the lattice constants. Cell refinement was based only upon 20 values

which could be indexed without ambiguity. The

number of significant figures reported for d-values

varies slightly with the symmetry and crystallinity of each sample. Unit cell constants and their

standard errors are based on least squares re- finement of the variance-covariance matrix derived from the unweighted A9 residuals.

Published unit cell data in kX units and data

given in angstrom units prior to 1947 were converted to angstrom units using the factor 1.00206

reported by Bearden [l964] .

Density. The densities calculated from the NBS

lattice constants are expressed in grams per cubic

centimeter and are computed using the Avogadro

number (6.02252 x 10''' ) and using atomic weights

based on carbon 12 [international Union, 196l]

.

Interplanar spacings. Specimens for the interplanar spacing patterns were prepared by packing

into a shallow holder a sample containing approximately 5 wt. percent tungsten powder that served

as an internal standard. When tungsten lines were

found to interfere, 25 percent silver was used in

1
place of tungsten. If the internal standard correction varied along the length of the pattern, linear

interpolations were used. To avoid aberrations at the top of the peak, the reading for low values of 2B was taken at a position about 25% of the way

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

width. For higher values ot 26, where aj and aa peaks were resolved, the peak was measured in the same way. The internal standard correction

appropriate to each region was then applied to the

measurement of 2i9. The internal standard lattice constants^ used were 3.16516 A for tungsten and

4.08641 A for silver at 25 °C, as determined by

Swanson, Morris, and Evans [l966] and modified

to correspond with the Bearden [1964] wavelength.

(Prior to this,^ the internal standard constants used were 3.1648 A and 4.0861 A, through June 1966,

and then 3.16504 A and 4.08625 A untilJune 1968.)

All of the NBS patterns , unless otherwise noted, were made on a diffractometer at 25 °C using copper radiation with a monochromator having a curved

lithium fluoride crystal. The wavelength of CuKaj was assumed to be 1.54056 A [Bearden, 1964] .

Intensity measurements. At least three patterns

for intensity measurements were prepared for each

sample to check reproducibility. It was found that samples which gave satisfactory intensity patterns

usually had an average particle size smaller than

10 M as recommended by Alexander et al. [1948] . In order to avoid the orientation effects which occur when powdered samples are packed or pressed, a sample holder was made that had in its top face a rectangular cavity which extended to one end of the holder. To prepare the sample, a glass slide was

clamped over the top face to form a temporary

cavity wall (see Fig. 1), and the powdered sample was drifted into the end opening while the holder was held in a vertical position. With the sample

holder returned to a horizontal position, the glass

slide was carefully removed so that the sample could

be exposed to the x-ray beam (as shown in Fig 2).

If the sample powder did not flow readily, or was

prone to orient excessively, approximately 50 volume percent of finely ground silica-gel was added

as a diluent. The intensities of the diffraction

lines were measured as peak heights above background and were expressed in percentages of the intensity of the strongest line.

Reference intensity. For reference intensity

measurements, aAl2 03 (corundum) was chosen

as an internal standard to be mixed 1:1 by weight

with the sample. This mixture is mounted in our

regular intensity sample holder (illust. pg. 3). Only the portion of the x-ray pattern that includes

the strongest line of each component is run; for the

standard, the {113) reflection with d=2.085 A is used. The direct ratio of the heights of the two

lines is then reported as I/Icorundum- In a few in- stances the strongest line of one of the materials

may fall on a line of the other. In this case, the

second strongest line is measured, and based upon

previous knowledge of the relative peak heights, a correction is made, thus enabling one to calculate

the value for the strongest line.

CALCULATED POWDER PATTERNS

Since some substances are not readily available

for experimental work, calculated powder patterns were made. These were based on published crystal structure data using a FORTRAN program developed by Smith [196^^ .

Lattice parameters. Before the computations of

the patterns, corrections were made as necessary

in the published lattice parameters so that they

would correspond to the Bearden [l964] value of the copper wavelength; specifically, the published

parameter in A was multiplied by 1.00004. Both

the altered parameter and the original published

value are given.

Scattering factors. Whenever possible, the same

scattering factors were used which the author of the reference article specified. Otherwise, they were used directly from the International Tables

[l962] . We have referred to this source by table

number 3.3.1A or 3.3.1B, and 3.3.2A or 3.3.2B;

they are found respectively on pages 202, 210,213,

and 214 of the International Tables, Vol. Ill [1962] . Corrections were made for dispersion if the authors

had done so.

Thermal parameters. When these parameters were used directly as given by the authors, the reference is specified. When, for reasons necessitated by the computer program, the parameters were modified here, no reference is given.

Scale factors. For each compound, this conversion factor when multiplied by the scaled integrated intensities will reproduce the unsealed in- tensities derived from the structure factors for a

single unit cell for the copper Kaj wavelength.

The scale factors are not usable for comparisons

between compounds since they have not been standardized for the effects of volume and absorption.

Integrated intensitieSo Intensity calculations were based on the copper Kaj wavelength, 1.54056

A, determined by Bearden [1964] , The integrated

intensities were computed from the formula:

I = F' (Lp) (FAC)

where F is the standard structure factor

FAC is the powder multiplicity

„ , . l+2cos^ 20 and Lp = . „ , — ^ sin2 ecosO

2
The intensities are scaled to the strongest line as

100. Reflections with intensities equal to or less

than 0.7 are not reported.

Peak intensities. In the Smith program, the integrated intensities can be assigned a Cauchy profile, and a half-width can be designated so as to simulate a trace from diffractometers in current

use. The value of the half-width used here was

0.075° at 40° {26). The program then sums the in- tensities from the overlapping peak profiles and

scales the resulting peak intensities to the strongest peak height. Reflections are not reported which

had peak heights equal to or less than 0.7. When

adjacent peaks have nearly equal 26 values, resolution of individual peaks in the powder pattern

would be unlikely; therefore, one composite peak

is given. The angle of this peak is assigned the hkl

of the reflection with the greatest integrated intensity.

The authors are indebted to J. H. deGroot for

the preparation of many samples used, and to S. J. Carmel for his assistance with the work, particularly in performing intensity measurements.

Figure 1

REFERENCES

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

crystalline powders, J. Appl. Phvs. 19, No. 8, 742-753. Bearden, J. A. (1964). X-ray Wavelengths, U.S. At. Energy

Comm. NYO-10586.

Evans, H. T. Jr., D. E. Appleman, and D. S. Handwerker (1963). The least-squares refinement of crystal unit cells with powder diffraction data by an automatic computer indexing method, (abs, ) Am. Crystal. Assoc. Annual Meeting,

Cambridge, Mass. Program 42-43.

International Tables for X-ray Crystallography, 1(1952). (The

Kynoch Press, Birmingham, England.) Ibid. Ill (1962). Pgs. 202, 210, 213, 214. International Union of Pure and Applied Chemistry, (1961). Chem. Eng. News. 39(4), Nov. 20, 42. ISCC-NBS Centroid Color Charts, Standard Sample No. 2106, obtained from the Office of Standard Reference Materials,

Room B328, Chemistry Building, National Bureau of Standards, Washington, D.C. 20234. $3.00 per set. Palache, C, H. Herman, and C. Frondel (1944). Dana's Sys- tem of Mineralogy (John Wiley & Sons, New York, 7th

Ed.), I, 6. Powder Diffraction File (1968). American Society for Testing and Materials, 1916 Race St., Philadelphia, Pa. 19103. Smith, D. K. (1967). A revised program for calculating x-ray powder diffraction patterns, UCRL 50264, University of California, Lawrence Radiation Laboratory, Livermore,

Calif. 94551. Swanson, H. E., M. C. Morris, and E. H. Evans (1966). Stand- ard X-ray Diffraction Powder Patterns, Natl. Bur. Std. U.S. Monograph 25, Sec. 4, 3.

Figure 2

3

Ammonium Cadmium Sulfate, (NH^)2Cd2 (SO^)^ (cubic)

Sample

The sample was prepared at NBS by partial evaporation at 90° C of a water so- lution of (NH4)2S04 and CdSO^ , in a 2:1

weight ratio. The resulting double salt was washed with water and alcohol.

Major impurities

0.001-0.01% each: Ca, Mg, and Mn

Color

Colorless

Optical data

Isotropic, N=1.603

Structure

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

[Gattow and Zemann, 1958]

.

Lattice constants

a(A)

Jona and Pepinsky [1956] 10.35

±.005

Gattow and Zemann [1958] 10.350

±.003

NBS, sample at 25 °C 10.3511

±.0001

Density

(calculated) 3.288 g/cm^ at 25° C.

Reference intensity

^ corundum ~

Polymorphism

Inverts below -186° C to a ferroelectric

form [Jona and Pepinsky, 1956]

.

References

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

Jona, F. and R. Pepinsky (1956). Ferroelectricity in the langbeinite system,

Phy. Rev. 103, 112 6.

Internal standard W, a = 3.16516 A

CuKa, X = 1.54056 A; temp. 25 °C

d (A) / hkl

5.973 50 111 14 . 82

4 . 628 63 210 19. 16

4 .225 11 211 21.01

3.449 20 221 25.81

3.271 100 310 27 . 24

3.121 11 311 28. 58

2.870 9 320 31.14

2.765 65 321 32.35

2 . 587 1 400 34 . 65

2.511 9 410 35.73

2 . 44

1

1 411 36.79

2.375 5 331 37 . 85

2.259 6 421 39. 88

2 . 207 1 332 40 . 86

111 2 . 113 20 422 42.76

2.071 10 430 43.68

2.030 20 510 44 . 59

1.993 13 511 45 .48

1 . 922 18 520 47 . 26

1 . 890 1 521 48. 10

1.831 1 440 49. 77 1.801 10 522 50 . 64

1.774 6 530 51.46

1.750 1 531 52.22

1.703 1 610 53 . 80

1 . 5788 17 611 54 . 62

1.63 64 7 620 56 . 16

1.6166 8 621 56.91

1 . 5974 6 541 57 . 66

1 . 5786 2 533 58.41

1 . 5606 1 622 59. 15

3 630 59.88

1.5260 7 631 60.63

1.4938 2 444 62 .08

1.4784 5 632 62.80

1.4640 5 710 63 .49

1.4497 3 711 64.19

1.4360 1 640 64.88

1.4219 5 720 65.60

1.4086 3 721 66.30

5
Ammonium Cadmium Sulfate, (NH 1 Cd (SO ) (cubic) - continued

o Internal standard W, a - 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

d (A) / hkl

1.3 83 2 2 642 67.68

1.3709 2 722 68.37

1.3591 1 730 69 . 05

1.3478 1 731 69 . 71

1.3252 2 650 71 o 08

1.3144 2 732 71.75

1. 2841 3 810 73 .72

1.2742 2 811 74 . 39

1.2649 1 733 75.03

1. 2556 1 820 75 . 68

1.24 63 1 821 76.35

1.2374 1 653 77 .00

1. 2203 3 822 78.28

1.2114 1 83 0 78.96

1.2034 4 83 1 79 . 50

1.1952 3 751 80.25

1.1796 2 83 2 81.54

1. 1721 2 752 9,0 1 7 1.1573 1 840 R?O-J . 4 -J^ 1. 1502 1 841 84 . 09

1.1428 <1 910 84 .76

1. 13 62 1 911 85.37

1.1294 1 84 2 86 . 00

1.1225 1 920 86.66

1. 1160 3 921 P.1

1.1034 1 664 88.55

1.0971 4 922 89. 19

1.0910 2 930 O . oo 1.0849 1 93

1

1.0732 1 852

1.0676 1 932 92.36

1.0565 1 844 93 .62

1.0509 <1 Q4n OiA O "7 1 . 0455 2 ^ 1 . 0404 2 J ~J ~J? yo o JO 1.0298 3 10 • 1 • 0 -/ u • oo 1.0249 2 10-1-1 97.45

1.0150 <1 10-2-0 98. 73

1.0101 1 10-2-1 99.38

1.0054 1 950 100.02

1.0006 1 951 100. 67

0.9915 <1 10-3-0 101.95

.9869 1 10-3-1 102.61

.9739 1 10-3-2 104.55

.9694 1 871 105.24

O Internal standard W, a = 3.16516 A

CuKa, \- 1.54056 A; temp. 25 °C

7 hkl

.9654 <1 953 105.86

.9611 1 10-4-0 106. 54

.9569 1 10-4-1 107 .21

.9528 1 10-3-3 107 . 88

.9449 1 10-4-2 109.21

.9410 1 962 109.89

.9371 1 11-1-0- 110.57

.9333 1 11-1-1 111.25

.9257 2 11-2-0 112 . 63

.9221 1 11-2-1 113 .30

.9150 <1 880 114.67

.9113 2 11-2-2 115.40

.9078 1 11-3-0 116. 11

.9042 1 11-3-1 116. 83

.9009 1 10 • 4 • 4 117 . 53

.8976 1 964 118.23

. 8943 2 11-3-2. 118.94

.8876 1 10-6-0 120 .41

.8844 1 11-4-0 121.14

.8813 <1 11-4-1 121 . 87

.8780 1 11-3-3 122.64

. 8716 1 11-4-2 124.19

.8687 <1 965 124 . 92

.8626 1 12-0-0 126.49

.8596 2 12-1-0 127 . 29

.8567 2 12-1-1 128.09

.8538 2 11-5-1 128.90

.8480 2 12-2-1 130 . 55

. 8451 1 11-5-2 13 1 .41

. 8395 1 19-9-'?

.8369 2 12-3-0 133 o97

.8341 1 12.3-1 134.87

. 8315 1 11-5-3 13 5 o 7 6

« 8261 1 X ^ * o - <^ 1 ?7 ft4 .8235 2 11-6-1 13 8.59

. 8183 1 12-4-0 140 . 53

.8158 2 12-4-1 141.54

.8133 1 12-3-3 14 2.58

.8108 1 991 143 .62

.8083 1 12-4-2 144 .73

.8059 <1 10-8-1 145.82

.8034 2 11-6-3 146.98

.7986 1 10-8-2 149.38

.7963 1 12-5-0 150.65

.793 9 1 13-1-0 152.00
Ammonium Copper Chloride, NH. CuCL (monoclinic)

Sample

Needle shaped crystals were obtained

after partial evaporation of a solution

of equimolar amounts NH4CI and CuClg in

anhydrous ethyl alcohol. X-ray patterns were produced from samples in a dry-air

mounting to prevent hydration.

Major impurities

0.001-0.01% each: ca, Cr, Pe, and Mg

0.1 -1.0 % each: Ni

Color

Moderate reddish brown

Optical data

Anisotropic, 660, Ny=1. 850. Strongly

pleochroic. Crystals were very fine.

Structure

Monoclinic, P2i /c (14) Z=4. Structure was determined by Willett et al.,[1963]

Lattice constants

a(A) b(A) c(A} /3r)

Willett

et al.- 4.066 14.189 9.003 97°30 ' [1963] ±.005 ±.003 ±.004 ± 5' NBS

sample

at 25 °C 4.030 14.187 8.978 96°28'

±.001 ±.002 ±.002 ± 1'

Density

(calculated) 2o447 g/cm^ at 25° C.

Reference intensity

I/I _ 0.6

References

willett, R. D., C.Dwiggens Jr.,R.F. Kruh, and

R. E. Rundle (1963). Crystal structures

of KCUCI3 and NH4CUCI3, J.Chem. Phys.38,

2429-2436.

0 Internal standard W, a = 3.16516 A

CuK a, X = 1.54056 A; temp. 25 °C

0 / hkl 2fJ(-)

7 . 54 88 Oil 11.73

7 . 08 lUU 020 12 . 50

5.552 58 021 15 .95

4.462 17 002 19.88

4.257 10 012 20.85

4.178 18 031 21.25

3 . 688 A 1 111 z4 . 1 i

3 .546 10 040 25.09

3.244 17 032 27.47

3 . 161 52 102 28. 21

3 . 088 35 112 28.89

2 . 967 13 1 on no 2.888 49 122 30.94

2.818 25 131 31.73

2.777 58 042 32.21

18 023 32.62

9 704. 22 051 3 3.10

2.656 12 140 33.72

2.626 28 132,122 34.11

^ . J 7 -) 18 052 37 .52

Z.J 00 8 060 38.05

9 ? 1 R 19 151 3 8.87

2.286 25 061 39.39

2.209 6 142 40.82

9 1 97 11 024 42 .47

2 . 089 12 062 43 .27

z9 . nw ^ 0 16 143 43.95

2.017 16 034 44.89

1.97 6 10 071 45 .88

1.961 9 161 46.25

1.911 15 143 47 .53

1.887 17 044, 153 48.17

1.846 13 114,072 49.32

1.808 19 170 50.42

1.791 11 171 50.94

1.7739 11 144, 080 51.47

1.7549 11 171, 202 52 .07

1.6746 5 073 54.77

7
Ammonium Manganese Sulfate, (NH ) Mn (SO ) (cubic)

Sample

The material was crystallized at 100 °C

from an aqueous solution of stoichiometric amounts of (NH4)gS04 and MnSO^ .

Color

Colorless

Optical data

Isotropic, N=1.602

Structure

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

[Gattow and Zemann, 1958] .The langbeinite

structure was described by Zemann and

Zemann [ 1957]

.

Lattice constants

a(A)

Gattow and Zemann [1958] 10 , 192

±.003

NBS, sample at 25 °C 10. 1892

±.0001

Density

(calculated) 2.726 g/cm^ at 25° C.

Reference intensity

I/I , = 2.4

References

Gattow, G. and J. Zemann (1958). Uber Doppelsulfate vom Langbeinit-Typ, AsBf""-

(504)3, Z. Anorg. Allgem. Chem.293, 233-

240.

Zemann, A. and J. Zemann (1957). Die' Kristallstruktur vom Langbeinit, KgMg^ (SO4 )3 Acta Cryst. 10, 409-413.

0 Internal standard W, a = 3.16516 A

CuKai \= 1.54056 A; temp. 25 °C

0 d (A) / hkl 29(0)

5 .87 33 111 15.07

4 .55 23 210 19.49

4.156 25 211 21.36

3 . 600 5 220 24 .71

3 .396 14 221 26.22

3 .220 100 310 27.68

3 .071 13 311 29.05

2.825 6 320 31.65

2.722 55 321 32.88

2.473 4 410 36.30

2 .402 2 411 37.41

2.338 3 331 38.48

2.223 4 421 40.54

2 . 172 2 332 41.54

2.080 13 422 43 .48

2.038 7 43 0 44.41

1.999 9 510 45 .34

1.961 7 511 46.25

1.892 17 520 48.05

1. 861 4 521 48.91

1.7 74 14 522 51.47

1 . 748 5 530 52.30

1.722 <1 531 53 .15

1. 699 <1 600 53 .91

1.6749 3 610 54 .76

1.6527 17 611 55.56

1.6109 5 620 57 . 13 1.5916 4 621 57.89

1.5728 3 541 58.65

1.5540 1 533 59.43

1.5362 <1 622 60.19

1. 5193 7 630 60.93

1.5023 7 631 61.69

1.4711 2 444 63 .15

1.4560 5 63 2 63 .88

1.4413 4 710 64.61

1.4272 2 711 65.33

1.4128 2 640 66.08

1.3997 5 720 66.78

1.3866 1 4 721 67 .49

8
Ammonium Manganese Sulfate, (NH VMn (SO^ (cubic) - continued

o Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

o arl /A 1 (A.)

T

I fCKl hbl } 1.3617 3 64 2 68.90

1.3498 2 722 69.59

1.3378 1 730 70.31

1.3266 4 731 70.99

1.3047 2 650 72.37

1.2942 2 732 73 .05

1.2733 <1 800 74 .45

1.2639 3 810 75.10

1.2544 2 811 75.77

1.2446 1 733 76.47

1.2356 1 820 77.13

1.2268 1 821 11 .19

1.2180 1 653 78.46

1.2008 2 822 79.80

1. 1926 1 830 80.46

1.1844 4 831 81. 14 1.1765 3 751 81.80

1. 1611 2 83 2 83 . 12

1. 1536 2 752 83 . 78

1. 1392 <1 840 85 . 09

1.1321 1 841 85.75

1.1250 <1 910 86.42

1. 1184 1 911 87 .06

1. 1118 1 842 87 .71

1. 1053 1 920 88.36

1.0987 3 921 89.03

1.0860 1 664 90.3 5 1.0800 3 922 91.00

1.0740 3 930 91.65

1 .0681 2 931 92 . 30

1 . 0567 1 852 93 . 60

1.0510 2 932 94 .26

1.0399 1 844 95.59

1.0345 1 940 96.25

1.0293 2 941 96.90

1.0241 1 932 97.56

1.0189 1 lO-O-O 98.23

1.0138 4 10- 1-0 98.89

1.0089 2 10 -l-l 99.55

0.9993 1 10-2 -0 100.86

Internal standard W, a = 3.16516 A

CuKci A = 1.54056 A; temp. 25 °C

TI hhl 9ft/ o \

.9943 3 10-2-1 101.55

.9897 2 950 102.21

. 9851 1 951 102 . 87

. 9805 <1 10 • 2 • 2 103 .55

. 9760 2 10-3 - 0 104 . 23

.9714 2 10-3 -1 104.92

.9585 2 10.3'2 106.95

. 9544 2 871 107 . 63

. 9503 2 953 108.31

.9460 1 10 •4-0 109.02

.9420 2 960 109,72

.93 80 1 10-3 - 3 110.41

. 9302 1 10-4-2 111.80

. 9264 1 962 112.50

. 9224 1 ll-l'O 113 .25

.9188 <1 11-1-1 113 .93

.9114 1 11-2-0 115.38

. 9078 1 11-2-1 116. 10

. 9006 1 880 117.59

. 8971 2 11-2-2 118.32

.8938 1 11-3-0 119.05

.8902 <1 11-3 • 1 119.82

. 8868 1 10-4-4 120 . 59

.883 5 2 964 121.35

.8802 3 11-3-2 122 . 11

.8737 1 10-6-0 123 .68

o8705 1 11-4-0 124.48

.8673 2 11-4-1 125.28

.864 2 2 11-3-3 126.09

.8581 1 11-4-2 127.71

.8550 1 965 128.55

.8491 1 12-0-0 130.24

9
Barium Borate, BaB 0 (orthorhombicl

Sample

The sample was prepared at NBS by Eo Levin. Stoichiometric amounts of barium

nitrate and boric acid were ground together and heated near 800 °C.

Color

Colorless

Optical data

Biaxial (-) Na=1.558, Ny=1.590, 2V is

small

.

Structure

Orthorhombic, Z=8 [Krogh-Moe, 1960]

.

Lattice constants

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

Krogh-Moe [I960]

8. 56 17.38 13 .20

NBS,

sample at 25°C

8.550 17 .352 13 .211

±.001 ±.002 ±.003

Density

(calculated) 2.927 g/cm^ at 25° C.

Reference intensity

Polymorphism

A high temperature tetragonal form is

being studied by Levin and Robbins [private communication]

Additional patterns

1. PDF card 6-0277 [McMurdie and Levin,

1949] .

o Internal standard Ag, a = 4.08641 A

CuKoi Ar: 1.54056 A; temp. 25 "C

o

rla /A 1 (A.)

TI ««t

10 021 12 . 20

6,09 55 120 14.54

5.24 100 102 16.92

m9 04.0 20 .42

A Oil 5 900 013 20,75

A 1 90 -L J 041 21.55

4.068 8 201 21.83

3 .916 6 103 22.69

X o 13 2 140 22 . 95

5 220 23.17

3 . 7 14 13 141 2 3 . 94

3.682 5 221 24.15

3.625 5 042 24,54

3.590 7 202 24,78

3.572 9 123 24, 91

3.515 2 212 25,32

3.337 95 142 26,69

3.316 100 222 26,86

3 . 124 3 151 28,55

3 . 081 14 104 28 , 96

3 . 047 30 ^9 wJ Z9 / z** 940w 29 . 29

2.965 2 241 30, 12 2,904 124 30.77

2 . 895 } OfiO U / Z99?Z O 3 0 , 86

9 R9 A cox ? 1 fiA

9 1 AV\ -> X uc ^ 9 fit^ J z • OZ^ 2.709 25 233, 320 3 3.04

2.683 11 161 33 .37

z . o ^ ^ -L O ^ ^ 1, f \J\J£. J J • ou

2 . 617 J w Z ? A 9 A

9Z ^ ? 1 a ^ J J.

c; -L DZ J O • 'IJ

9 o yl Z • J Z4t- O 2.510 7 144, 331 35.75

2.502 9 243, 224 35.86

2.418 5 063 37.15

2.393 4 303,054 37.56

2 .380 3 234, 170,+ 37.76

2,346 3 341, 171 38,34

2.326 4 163 38.68

2.306 4 323 39,02

l/I

10
Barium Borate, BaB 0 (orthorhombic^ - continued

o Internal standard Ag, a - 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) I hkl 26(°) 2.251 30 262 40.02

2.241 j50{ 342,172 40.20

2.238 J I 244 40 . 27

2. 169 14 080 41. 60

2.138 20 400 42.23

2.132 25 026, 106 42 .35

2.122 8 410 42.56

2 , 111 11 401, 164 42.81

2.105 17 263 , 180,+ 42 . 93

2 .094 19 173, 324,+ 43 . 17

2.076 7 181,420 43 . 57

2.050 6 421 44.13

2.033 3 402 44. 52

2 .003 10 182, 136 45 . 24

1.980 12 422 45.79

1.945 5 083, 216 46.67

1.938 6 264,305 46.83

1. 935 7 280 46. 91

1.922 5 403 47 . 25

1.918 7 432,440 47.37

1.913 11 281, 146,+ 47.48

1.907 13 091 47.64

1.898 6 441, 183 47.88

1.878 2 423,017 48.43

1,856 3 282 49.04

1.841 2 442 49.46

1.813 3 084 50. 28

1 . 794 4 404,037 50.85

1.774 5 265, 184 51.46

1.769 5 345, 175 51.61

1.741 5 306, 291 52.51

1.729 6 193,364 52.92

1. 719 3 460, 217 53 .25

1.712 3 381 53 .49

1.702 3 510, I-IO-O 53 .83

1.687 5 511,1-10-1 54. 34

1.679 7 0-10-2,520 54.61

1.670 6 3 82, 284 ,+ 54.95

1.665 9 094, 275,+ 55. 11

1.657 7 502 55.42

References

Krogh-Moe, J. (1960). A note on the structure of barium tetraborate. Acta Chem.

Scand. 14, No. 5, 1229-1230.

Levin, E.M. andH.F. McMurdie (1949). The

system BaO-BgOa , J. Res. Natl. Bur. Std.

42, (RP1956) 131-138.
Cesium Calcium Sulfate, Cs Ca (SO \ (cubic^

Sample

The sample was prepared by melting a Internal standard Ag, a = 4.08641 A

stoichiometric mixture of CsaS04 and CuKa. X- 1.54056 A: temo. 25 "C

CpiRn Fnllriwfarl '\n\7 ann(=alinn fnr 18 hours

at 700 °C.

0 d(A) / hkl 26(0)

Color C 1 Q D . iO 16 111 14.32

Colorless 4.79 9 210 18.51

4.373 7 211 20. 29

Optical data

0 "7 Q 0 12 220 23 .44

Q Q "7 /! 8 221 24. 89

Isotropic, N=1.549

J . J y X 100 310 26 . 26

Structure 18 311 27 .56

Cubic, P2i 3 (198), Z=4, langbeinite type 3 .095 1 222 28.82

[Gattow and Zemann, 1958] . The langbein- 2 .973 21 320 30 . 03

ite structure was determined by Zemann z . cSdd 53 321 31. 19

and Zemann [1957],

2.599 23 410 34 .48

0 Q 0 !^ Z • D Z J 1 411 35.52

2.460 8 331 36.50

Z • J / 3 420 37.49

2.339 7 421 38.45

z . z 00 9 332 39.38

Z * XoO 16 422 41. 22

Lattice constants 2.145 2 430 42.10

2 . 102 30 510 43 .00

Z 0 u 0 J 511 43.84

a(A)

2

1.991 8 520 45.52

Gattow and Zemann [1958] 10.724 1 Q c: Q 1 . y D 0 2 521 46.33

±.005 1.897 <1 440 47.92

NBS, sample at 25 °C 10.7213 1.866 4 522 48.75

±.0001 1 530 49.52

J, • 0 X Z 2 531 50.30

Density

±1

• "7/ PQOCS 1 600 51.05

1.762 4 610 51.84

(calculated) 3.417 g/cm-* at 2o C. 1.739 17 611 52 . 59

Reference intensity

6 620 54 .05

corundum " X 0 / J 9 621 54.77

X • DDfi 8 541 55. 50

X • D J J 2 533 56 . 23

J- . 0 J. / 1 622 56. 89

X . D ^ 0 7 630 57.64

References

Gartow, G. and J. Zemann (1958). Uber Dop- X.J oU 0 5 631 58.33

pelsulfate vom Langbeinit-typ, A^Bg"^- 1 cr /I 7 1 X . / X 4 444 59.72

(304)3, Z.Anorg. Allgem. Chem. 293, 233- X D J X 0 2 63 2 60.3 8

240. 1.5163 1 550 61.06

Zemann, A. and J. Zemann (1957). Die Kris- 1.5010 1 711 61.75

tallstructur vom Langbeinit , KgMgg (804)3,

Acta Cryst. 10, 409-413. 1.4867 1 640 62.41

1.4723 2 720 63 .09

1.4589 6 721 63 .74

1.4328 4 64 2 65.04

1.4208 1 722 65.66

12
Cesium Calcium Sulfate, Cs Ca (SO V (cubic) - continued

o Internal standard Ag, a 4.08641 A

CuKoi A= 1.54056 A; temp. 25 °C

d(A) I hkl

1.4079 3 73 0 66.34

1.3958 3 731 66.99

1.3729 2 650 68. 26

1.3612 3 732 68. 93

1.3403 1 800 70 . 16

J-1

t J

T ^OQQy y 9 O J. u 70.79

1.3198 1 811 71.41

1.3097 1 733 72.05

1.3002 1 820 72 . 66

1.2909 4 821 73.27

1 . 2814 2 653 73 . 90

1.2636 2 822 75.12

1.2548 1 830 75.74

1.2464 5 831 76.34

1.2382 2 751 76.94

1.2220 <x 78. 15

1.2139 2 752 78.77

1.1913 1 841 80.57

1. 1838 1 910 81. 19

1.17 67 2 911 81.78

X

1

. XO^O 1 CQfi 1J. 82 . 38

1.1628 1 920 82.97

1.1560 3 921 83 . 57

1.1431 1 664 84 . 73

1.13 65 3 922 85.34

1 . 1302 3 J VJ 85 . 93

1.1241 <1 931 86.51

1.1119 1 852 87.70

1.1059 2 932 88. 30

1.0886 1 940 90 , 08

1 . 083

1

1X 90 . 66

1.0778 1 933 91.23

1.0722 1 10-0-0 91.85

1.0668 1 10-1-0 92.45

1.0618 <1 10-1-1 93 . 01

1.0514 1 10-2-0 94 . 21

1.0464 2 10-2-1 94 . 81

1.0415 2 950 95.39

1.0365 1 951 96.00

1.0317 1 10-2-2 96.59

1.0270 1 10-3 - 0 97 . 19

1.0221 2 10-3-1 97.81

1.0086 1 10-3-2 99.59

1.0041 <1 871 100.19

0.9998 <1 953 100 .79

O Internal standard Ag, a = 4.08641 A

CuKa, A= 1.54056 A; temp. 25 °C

d (A) / hkl

QQ C C

, y y o I) 1 10 -4-0 101.39

.9912 1 960 102 .00

.9871 1 10-3-3 102 .59

.9788 1 10-4-2 103 . 81

.9746 1 962 104 .44

. y / u / Z 11-1-0 105.04

.9669 1 ll-l-l 105.63

.9590 1 11-2-0 106.88

.9551 2 11-2-1 107.51

.9475 <1 880 108.78

Q/1 T Q 1X 11-2-2 109.38

.9368 1 11-3-1 110.62

.9332 1 10-4-4 111 . 26

.9296 <1 964 111.91

.9262 2 11-3-2 112.54

1X 10 - 6 - 0 113 ,85

.9159 1 11-4-0 114,49

.9127 1 11-4-1 115 , 12

.9029 1 11-4-2 117 , 11

.8998 1 965 117 ,76

. 8934 < i 119.12

.8904 1 12-1-0 119.79

.8873 1 12-1-1 120,47

,8844 1 11-5-1 121.15

.8814 <1 12-2-0 121.84

. 87 82 Z X19.9.1 Z Z X 122 . 58

.8754 2 11-5-2 123 .27

.8696 1 12-2-2 124 .70

.8668 1 12-3-0 125.41

.8639 1 12-3-1 126. 17

. 8612 1 11-5-3 126.86

.8556 <1 12-3-2 128.40

.8529 1 11-6-1 Iz y . 1-3 .8475 1 12-4-0 130.70

.8449 1 12-4-1 131.48

.8423 1 12-3-3 132.25

.8398 1 991 133 .04

.8371 1 12-4-2 133 .89

.8347 <1 10-8-1 134.70

.8321 2 11-6-3 135.54

13
Cesium Copper Sulfate Hexahydrate Cs^CuCSO^)^ -GH^O (monoclinic^

Sample

The material was made by slow evaporation at room temperature of an equimolar

solution of Css (SO4 ) and CUSO4

.

Color

Unground: brilliant greenish blue

Ground: very pale greenish blue

Optical data

Biaxial (+) Na=1.504, Ng=1.506, Ny=1.514

2V is medium

Structure

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

CssCuCSO^ )3 -SHgO is a "Tutton Salt" [Tutton, 1893] . The structure of a "Tutton

Salt", (NH4 )aMg(S04 )s -GHgO was determined by Margulis and Templeton, [1962].

Lattice constants

NBS,

sample at 25°C

a(A) h(A) c(A) fi(°)

9.439

±.001

12.762

+ .002

6.310

±.001

106°11'

±1'

Density

(calculated) 2,864 g/cm^ at 25° C.

Reference intensity

I/I_.„„= 2.2

Internal standard Ag, a = 4.08641 A

CuKoj A = 1.54056 A; temp. 25 "C

0

/i /A \ a (A) T

I hbl

7.37 11 110 11.98

6.06 4 001 14.60

5 .47 4 111 16. 18

5.21 8 120 16.99

4. 54 6 200 19. 55

4.39 13 021 20. 19

4.31 40 121 20.61

4 . 25 100 201, 111 20 . 90

A. 026 14 211 22.06

3 . 852 60 130 23 .07

3.696 5 220 24.06

3 ,43 9 8 131 2 5.89

3 , 227 25 201 27 . 62

3 , 192 25 040 27 .93

3 , 12 6 16 211 28. 53

3 .089 25 131 28.88

3 .03 0 25 112 29.16

3 . 027 4 002 29.48

2 . 984 12 311 29.92

2 . 948 20 012 30.29

2.939 20 310 30.39

2.926 25 202 30.53

2 . 878 15 221 31,05

2 . 825 25 122 , 041 3 1 . 65

2 . 799 9 141 31 , 95

2.765 10 321 32.35

2 . 73 2 9 320 32.75

2 . 658 5 222 33 , 69

2 . 609 3 240 34,35

2 . 603 4 112 , 141 34.43

2.569 6 231 34.90

2.553 6 241 35.16

2.531 10 132 3 5.43

2,488 25 331 36.07

2.456 13 150, 122 36.56

2.403 2 311 37.40

2.348 17 401 38.30

2.311 5 411 38.94

2,284 12 321 39.41

2.266 20 241,400 39.74

14
Cesium Copper Sulfate Hexahydrate Cs2Cu(SO^'i2"6H2^ (monoclinic^ - continued

Internal standard Ag, a = 4.08641 A

CuKoi A = 1.54056 A; temp. 25 °C

o a (A) r1 HKl 20(°)

2.247 8 202 40. 10

2.225 8 250 40,54

2 . 198 9 042 41 . 03

2 . 187 12 251 41 . 25

2 . 156 11 242 41 . 87

2 . 135 10 420 42.30

2 . 129 5 060 42.43

2 . 092 5 412 43 . 21

2 . 072 6 203 , 113 ,43 . 65

2.055 4 431 44 . 02

2.020 6 003 44,84

2.014 3 422 44.97

2 . 002 5 251, 430 45 . 26

1.996 6 013 , 123 45 , 39

1. 961 4 351 46.25

1.951 12 401,350 46,50

1.927 6 313,023,+ 47.13

1 . 898 4 432 47 . 89

1 . 882 8 133 48,3 2 1. 871 5 312 48. 63

1.865 7 323,233 48.80

1.847 9 440 49.30

1 . 842 5 152 49 . 44

1. 813 3 3 22 50 .27

1 . 809 6 521 50 . 41

1.789 10 123, 170 51.02

1.775 5 261, 512 51.44

1 . 763 5 162 51 . 80

1.7562 5 _ 413 52.03

1 . 7281 q A'^J J.1 , JT J^ 9^

1.7072 6 133,043 53 .64

1.6890 9 171 54.26

1.6634 5 343 55. 17

1.6505 4 532 55.64

1.63 62 3 433 56.17

1.6308 4 452 56.37

1.6090 6 143,253 57.20

References

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

Crystal structure and hydrogen bonding

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

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

the atomic weight of contained metals

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

the potassium, rubidium and cesium salts

of the monoclinic series of double sulphates R2M(S04 )3 • 6H3O, J. Chem. Soc. 63,

337-423

.

15
Cesium Iron Sulfate Hexahydrate, Cs^FefSO^")^ '^^2^ (monoclinic)

Sample

The sample was made by slow evaporation

at room temperature of an equimolar solution of CS2S04 and FeS04 .

Color

Unground: very pale green

Ground: colorless

Optical data

Biaxial (+) Na= 2V is medium

1.501, N3=1.504, Ny=1.516.

Structure

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

1893]. The structure of a "Tutton Salt",

(NH4 )2Mg(S04 )2 'eHgO, was determined by

Margulis and Templeton [1962].

Lattice constants

NBS,

sample

at 25°C

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

9.355

+ .001

12.893

±.002

6.378

+ .001

106°53 ' ±1'

Density

(calculated) 2.805 g/cm^ at 25° C.

Reference intensity

I/I 2.8

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 "C

0 d(A) I hkl 20(°)

7 .34 12 110 12 .04

6. 10 5 001 14. 52

5.518 3 oil 16.05

5. 233 12 120 16.93

4.478 5 200 19.81

4.43 8 11 021 19.99

4.356 19 121 20.37

4.247 201 20.90

J\ 0 0 "7 }100 ( 2 1 . 00

4. 033 6 211 22.02

3 . 877 75 130 22.92

3 .681 4 220, 121 24. 16

3 .475 10 131 25.61

3 .221 30 040 27.67

3 . 194 20 201 27 .91

3 . 101 }70| 211, 230,+ 28.77

3 .091 112 28.86

3 .033 2 140 29.43

2 . 970 25 311,012 30.06

2 . 954 19 202 30.23

2.907 13 310 30.73

2.860

1- 30

] 221 31.25

2.851 041 31.35

2 , 830 6 141 31.59

2 .761 2 321,022 32 .40

2 . 707 6 320 33 .07

2.683 3 222 33 . 37

2,614 6 240, 141 34.27

2.567 17 241 34.93

2.557 17 13 2 35.06

2 .489 35 331,032 36.06

Z . ftO J- ion 3 6 . 48

2.453 8 330 36.61

2.3 74 12 051 37.87

2.358 8 322 38.14

2.330 2 401 38.61

2.296 7 411 39.21

2.267 20 241, 142 39.73

2.264 17 321, 132 39.79

2.235 14 250, 151 40.3 2

16
Cesium Iron Sulfate Hexahydrate, Cs FefSO I -GH 0 (monoclinic) - continued

Internal standard W, a = 3.16516 A

CuKai A = 1.54056 A; temp. 25 "C

o a^ /A 1 (A) hbl

2.215 5 341,04 2 40.69

2.204 9 212, 251,

40.92

2 . 175 13 242 41 .47

2 . 149 3 060 42 . 02

2 . 114 8 420,222 42 . 74

2 .094 6 412,Il3,+ 43 . 16

2.050 3 431 44 . 14

2 . 035 7 003 44 . 48

2 .017 3 422 , 123 44.91

2 .006 6 251 45 . 16

1.992 2 223 , 342 45.50

1.970 12 351,052 46.04

1. 946 6 3 13 46 . 64

1. 918 6 261 47.36

1.903 8 432 , I33 47 . 75

1.882 5 233,323 48.32

1.853 3 152, 511 49.14

1 . 83 8 11 440 , 242 49 . 56

1 . 803 5 170 ,322 50.57

1 .796 10 521, 123 50.78

1.785 4 403 51.13

1.781 5 162 51.25

1.773 5 510,442 + 51 . 50

1.759 3 431,171 51.93

1.725 5 520 53 .05

1.721 9 332,423,+ 53 . 17 1.703 8 270, 171 53 .78

1.664 2 213 55. 15

1.650 7 532 55.65

1.638 2 362, 153 56. 11

1.626 2 253 56.56

1.606 1 361 57.32

References

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

Crystal structure and hydrogen bonding

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

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

the atomic weight of contained metals

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

the potassium, rubidium and cesium salts

of the monoclinic series of double sulphates RsM(S04 )2 •6H20, J.Chem. Soc. 63,

337-423.

17
Cesium Magnesium Sulfate Hexaliydrate, Cs^MgfSO^^^ '^^2^ (monociinic^

Sample

The sample was made by slow evaporation

at room temperature of an equimolar so- lution of CSsS04 and MgS04 .

Color

Colorless

Optical data

Biaxial ( + ) %=1.481, N3=1.485, Ny=1.492

2V is medium.

Structure

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

Cs3Mg(S04 )s 'BHsO is a "Tutton Salt"[Tutton, 1893] . The structure of a "Tutton

Salt", (NH4 )2Mg(S04 )s -eHsO was determined by Margulis and Templeton, [1952]

.

Lattice constants

NBS,

sample

at 25°C

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

9.330

±.001

12.848

±.003

6.3 60

±.001

107°2

±1'

Density

(calculated) 2.689 g/cm^ at 25° C.

Reference intensity

corundum ~

Internal standard Vf, a - 3.16516 A

CuKci X = 1.54056 A; temp. 25 °C

0 d(A) / hkl 20(o)

7.31 45 110 12.09

6.42 5 020 13.78

6.08 15 001 14.55

5. 50 6 oil 16. 11

5,21 19 120 16.99

4.42 10 021 20 . 09

4.34 31 121 20.44

4.23 100 201 20. 98

4.026 8 211 22.06

3 . 860 83 13 0 23 .02

3 . 537 4

_221 25.16

3 .463 9 131 25.70

3.210 46 040 27.77

3 . 181 36 201 28. 03

3 . 087 97 131, 211 28. 90

3 .041 7 002 29.35

3 .010 5 231 29. 65

2.965 39 311 30.12

2 . 948 38 202 30.29

2 . 899 11 310 30.82

2.846 38 I22 31.41

2.822 10 141 31.68

2.753 3 321 32.50

2.699 8 320 33 . 16

2.607 6 240, 141 34.37

2.559 29 241 35.03

2. 553 31 231 35 . 12

2.485 33 331,312 36.12

2.450 16 122 36.66

2.443 18 330 36.75

2.367 13 051,311 37,98

2.352 10 322 38. 23

2.289 9 411 39,33

2.259 22 241, 142 39,88

2.230 17 400 40.42

2.197 11 410, 251 41.04

2.172 13 242 41.55

2.107 6 420 42.88

2.092 6 203,412 43 .22

2.086 7 113 43 .33

18
Cesium Magnesium Sulfate Hexahydrate, CsjVlgfSO^)^ -GH^O (monoclinic) - continued

Internal standard W, a = 3.16516 A

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

o T

1 flKl

2 .063 1 213 43 .83

2 . 046 5 142 , 43

1

44 . 24

2 . 027 8 003 44 . 57

1 . 998 7 l52 , 251 45.35

1 . 963 10 3 51,052 46 . 21

1.943 6 350 46.71

1.912 6 261 47 . 51

1. 879 5 233,323 48.39

1 . 8326 12 033 , 440 49 . 71

1. 7918 12 521 50 . 92

1.7 886 ±± 123 51.02

1.7847 11 333 51.14

1.7689 7 442, 510 51.63

1.7382 2 3 60 52 . 6L

1.7203 6 520, 522 53 .20

1.7143 7 043,332 53 .40

1.6970 6 270, 171 53 .99

1 . 6480 8 441,530 55. 73

1.63 54 3 452,362 56. 20

1.6213 3 253 56.73

References

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

Crystal structure and hydrogen bonding

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

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

the atomic weight of contained metals

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

the potassium, rubidium and cesium salts

of the monoclinic series of double sulphates R2M(S04)a.6H2 0, J. Chem. Soc, 63,

337-423

.

19
Cesium Manganese Sulfate Hexahydrate, Cs^lVlnCSO^)^ -GH^O (monoclinic)

Sample

The sample was made by slow evaporation

at room temperature of an equimolar so- lution of CS3SO4 and MnSO^ .

Color

Unground: purplish white

Ground: colorless

Optical data

Biaxial ( + ) N(^=1.495,

2V is large

Ng=l,497, Ny=1.502

Structure

Monoclinic, P2i /a (14), Z=2 Isostructural with other "Tutton Salts " [Tutton, 1893

]

The structure of a "Tutton Salt" , (NH4 ) 2

Mg(S04 )3 '61120, was determined by Margulis and Templeton [1962].

Lattice constants

NBS , sample

at 25 °C

a (A) c(A) fin

±.001

12 .976

±.002

6.3 89

±.001

107°10 ' ±1'

Density

(calculated) 2.763 g/cm^ a: 25° C.

Reference intensity

I/I_.„. = 2.2

Internal standard Ag, a - 4.08641 A

CuKoi A= 1.54056 A; temp. 25 °C

d(A) / hkl 20(°)

7.41 17 110 11.94

6 . 11 7 001 14 .48

5.524 4 Oil 16.03

5.273 15 120 16.80

4.510 5 200 19.67

4.442 11 021 19.97

4 . 3 84 2 2 121 20 . 24

4.281 100 , 201 20.73

4.261 59 210 20.83

4.241 61 111 20.93

4.064 5 211 21. 85

3 . 899 75 130 22.79

3 . 693 3 220 24.08

3 .497 10 131 25.45

3 . 244 33 040 27 .47

3 . 201 23 201 27.85

3 . Ill 131, 211 28.67

3 . 103 }72{ 112 28.75

3.049 3 002, 140 29.27

2.993 20 311 29.83

2.965 29 202 30.12

2.927 15 Tin

2.894 1 212 30.87

2.869 42 221 31.15

2.861 11 041, 122 31. 24

2.778 2 321 32 . 19

2.723 5 3 20 J ^ . 0 0 2.699 5 222 33 .17

2.63 2 7 240 34.04

2.624 3 141 34.14

2.583 15 241 34.70

2 . 568 17 132 34. 91

2 . 507 41 331 35.79

2.501 30 312 35.88

2 .464 14 330, 122 36.44

2.388 12 051 37.63

2.374 9 322 37 .87

2.349 2 401 38.28

2 .311 11 411 3 8.94

2.277 22 241 3 9.54

20
Cesium Manganese Sulfate Hexahydrate, Cs^lVln(SO^)^ -GH^O (monoclinic) - continued

Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

d (A) / hkl

2.271 20 321 39 . 65

2.250 12 400 40.04

2.239 11 202 40.25

2.232 3 341 40.3 8 2.218 13 410, 251 40.64

2. 187 15 242 41 . 24

2.162 2 060 41.74

2.127 8 420 42.47

2.110 6 412 42.82

2.103 7 160, 203 42.98

2.075 2 213 43 . 59

2.065 3 431 43 ,81

2.035 10 003 44.49

2,016 7 251 44,93

2.005 6 342 45.19

1.984 6 351 45 . 69

1.977 12 052 45.86

1. 953 8 313,252 46.45

1.929 7 261 47.08

1. 907 10 133 47.66

1.891 5 323 , 233 48 , 07

1.866 3 511 48,75

1. 849 11 113,440 49,24

1.843 6 242,033 49.40

1.817 3 352 50. 16

1.810 8 521 50.37

1.796 11 123,403 50.78

1.783 8 512, 510 51.19

1.771 3 351 51.57

1 .740 2 451 52,55

1.735 5 522,520 52.72

1.730 5 423 52.87

1.725 6 332,043 53 .06

1.712 9 171 53 .49

References

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

Crystal structure and hydrogen bonding

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

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

atomic weight of contained metals and

the angles of crystals of isomorphous

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

series of double sulphates Rs M (SO4 ) 2'6H2 0

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

21
Cesium Mercury Chloride, CsHgCI^ (orthorhombicl

Sample

The sample was prepared by mixing saturated solutions of HgCls and CsCl at room temperature.

Color

Colorless

Optical data

Very low birefringence, KP^l.790

Structure

CsHgCla has been reported as cubic [Natta and Passerini, 1928] . Naray-Szabo

[1947] , found it to be monoclinic with

a=b=c and 0~9O°, In this work it is con- sidered as a distorted perovskite and

has been tentatively indexed as orthorhombic, isostructural with NaMnFa and

RbCaCla . Very weak lines at 26.82, 27.94

and 29.50 °(2e) suggest that a small a- mount of a second phase may be present, or that the material has a larger supercell. The assumed space group is Pnma

(62) with Z equal to 4.

Lattice constants

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

Natta and

Passerini [1928]^ 5.45*

Naray-Szabo

[1947]^ 10.92* 10.92* 10.92*

NBS , sample

at 25° C 7.688 10.878 7,669

±.002 ±.002 ±.001

*from kX

•"^ indexed as cubic

^indexed as monoclinic with P~90°.

Density

(calculated) 4.555 g/cm^ at 25° C.

Reference intensity

I/l_.,„= 3.0

o Internal standard Ag, a - 4.08641 A

CuK 2i A= 1.54056 A; temp. 25 °C

d (A) / hkl 26C') 5.42 15 101 16.34

3 .834 100 002 23 . 18

3 .13 2 1 022 28.47

2 . 715 45 202 32.96

2.428 11 301,222,+ 37.00

2.217 45 042, 123 40.67

1.920 25 242 47 . 30

1.894 1 250,410 48.00

1 . 810 5 3 03,143,+ 50.38

1.717 25 402,323,+

1.570 6 440 58.75

1.567 5 044 58 . 90

1.506 2 501,343 61.51

1 .453 15 442, 521,+ 64.03

1.451 17 244 64.14

1.357 3 404 69.16

1.319 2 460, 181 71.45

1.317 2 064,424 71.59

1.2/9 5 325 74.05

1.214 6 444 78. 74

1.187 1 381 80.94

1.184 1 226 81. 16

1.159 2 640,561,+ 83 .27

J- • LD I 2 046 83.50

1.110 3 480,642 87.89

1.108 3 264 88.10

1.087 1 464 90.30

1.065 5 604 92.59

1.064 4 406 92.73

1.010 1 662, 741,+ 99.43

1.008 1 266 99.65

.9921 2 644,723 101, 86

.9911 2 446 102.01

References

Natta, G. and L. Passerini (1928) . Isomorfismo, polimorfismo e morfotropia I.Composti del tipo ABX3 . Gazz .Chim.Ital. 58,

472-484.

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

structure family, Miiegyetemi, Kozlemen

No. 1, 30-41.

22
Cesium Nickel Sulfate Hexahydrate, Cs2Ni(SO^)2-6H20 (monoclinic)

Sample

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

solution of CS2S04 and NiS04

.

Color

Unground: strong bluish green

Ground: very pale green

Optical data

Biaxial (-) Na,=1.507, Ng=1.512, Ny = 1.516

2V is very large

Structure

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

Cs2Ni(S04 )3 -eHsO is a "Tutton Salt"[Tutton, 1893] . The structure of a "Tutton

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

.

Lattice constants

NBS,

sample at 25°C

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

9.264

±.001

12.773

±.002

6.359

±.001

106°59'

±1'

Density

(calculated) 2.883 g/cm' at 25° C.

Reference intensity

I/I 2.7

Internal standard Ag, a = 4.08641 A

CuKai A= 1.54056 A; temp. 25 °C

d (A) I hkl 20 (^^)

7.284 10 110 12. lA

6. 083 6 001 14. 55

5 .487 6 oil 16. 14

5. 184 12 120 17 .09

4.405 12 021 20 . 14

4.327 18 121 20.51

4. 215

1 100 [ 201 21.06

4.201 J I 111 21. 13 4.001 6 211 22.20

3 . 837 70 130 23 . 16

3.641 4 220 24.43

3 .448 10 131 25 . 82

3 . 193 25 040 27 . 92

3 . 168 20 201 28. 14

3 .074 70 131, 211,+ 29.02

3 .005 2 140 29.71

2.961 12 012 30.16

2.943 30 311,202 30.35

2 . 877 14 310 31.06

2 . 83 9 30 221 31.49

2.806 7 141 31.87

2. 738 1 321 32.68

2.681 8 320 33 .40

2 . 673 6 222 33 . 50

2.591 6 112, 240,+ 34. 59

2.545 25 132,241,+ 3 5.24

2.468 30 312, 331 36.37

2 .447 11 122 3 6. 69

2.428 4 330 37 . 00

2.3 54 12 051,311 38. 20

2.342 10 151,322 38.41

2.310 2 401 38.96

2.272 9 411 3 9.64

2. 249 20 132,241 40.06

2.243 20 321 40.17

2.222 7 202 40.57

2.213 13 151,250,+ 40.73

2.201 5 042 40.97

2.184 9 251,410 41.30

2.163 13 242 41.73

23
Cesium Nickel Sulfate Hexahydrate, Cs Ni(SO ) -GH 0 (monoclinic) - continued

Internal standard Ag, a - 4.08641 A

CuKoi A= 1,54056 A; temp. 25 °C

r hkl

2,130 2 060 42.41

2.106 2 402 42.91

2.093 9 420 43 . 19

2.079 6 412 43 .49

2 .070 4 160 43 . 69

2.062 2 213 43 . 86

2.029 10 331,003 44.63

2.007 4 061, l23 45 . 14

2.001 6 161,422 45 . 29

1.989 4 251 45 . 58

1.977 3 342 45. 87

1.955 12 052 46.42

1.952 12 351 46.49

1. 937 7 313 46 . 87

1.916 2 341 47 .40

1.910 3 401 47.58

1.898 8 261 47.89

1.894 11 133 48. 00

1. 873 6 323 48. 56

1. 83 9 1 152 49 . 53

1.830 4 033,421 49.79

1.819 10 440 50.10

1.787 12 170, 123 51.07

1. 767 5 162, 261 51 . 69

1.755 6 510 52 , 08

1.743 5 171,431,+ 52.47

1.728 1 3 60 52.96

1.710 6 043 ,423 53 .53

1.707 12 520, 332 53 . 65

1. 688 8 171, 270 54 . 3

1

1.659 2 162 55.32

1.654 2 213 55.50

1.636 6 532,530 56.16

1. 625 3 J ^ £. f *^ ^ ^ 3 D • J O 1.616 4 253 56.92

1.591 4 361 57,92

1.587 3 053,204 58.06

1.582 3 172,271 58.27

1.571 4 180, 513,+ 58.74

1.563 3 371 59.04

1.552 7 370,443 59.52

References

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

Crystal structure and hydrogen bonding

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

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

the atomic weight of contained metals

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

the potassium, rubidium and cesium salts

of the monoclinic series of double sulphates R2M(S04 )3.6ifeO, J. Chem. Soc. 63,

337-423.

24
Cesium Zinc Sulfate Hexahydrate, Cs2Zn(SO^"l2-6H^O (monoclinic)

Sample

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

solution of CS2S04 and ZnS04

Color

Colorless

Optical data

Biaxial (-) N(x=1.594, N3=1.610, Ny^l.eiS

2V is large.

Structure

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

Cs3Zn(S04 )2 -eHsO is a "Tutton Salt"[Tutton, 1893] . The structure of a "Tutton

Salt", (NH4 )3Mg(S04 )2 -GHsO was determined by Margulis and Templeton, [1962],

Lattice constants

NBS,

sample

at 25°C

a(A) c(A)

9.316

±.001

12.815

±002

6.373

±.001

106°57

±1'

Density

(calculated) 2.881 g/cm^ at 25° C.

Reference intensity

corundum ~ 2 • 3

Internal standard Ag, a = 4.08641 A

CuKoi A= 1.54056 A; temp. 25 °C

0

/fa /A 1 (A.)

rI

7.31 8 110 12.10

0 . 17 J

0 nm X4- 1 A . JR z9

0 miU XX 1 OQ

-> . ^ v-* ^ q 1 9n 17 OT A ART 7 9nn X^1 Q » QT^ J

4.416 10 021 20.09

A 7 X 0 T9

1

XZ X 90 Afi A 997 100 ZvJ 9n X1 Z91X . 00W 4 . 019 c; z91X X1 ^9 z9 . xv^ 10

3 . 854 X J \J 9"^ Oft

3.660 4 121,220 24.30

J * vj X

Q Xj X 9 R 7 9

? 9nA 9 S 040 27 . 82

T 1 RR J

f Z90 X1 97

XJXf ITT TlXX^/^ 9 4- 28 . 90

2.962 20 311 30.15

9 QR

1

90Z w z909z 11 J? X1 0I-' ? n

T n T9XZ Z9 9 9 1

/ Z Z X J X • 0 0

aD Tai XftX J X1 • 7/ oR

2.749 2 321,022 32.54

0? zu90 J J . Z91X

9 ^^7 f?

ft- Z9 Z9 9z

"? 'T A'^ cD ZhtU 9AO 119 J-

, XXZ , -r T A AR

9 R R 9 xo1 ft Z9^1J X , xo z9 JO. XJ

2.479 30 331,312 36.21

0 /I 0 Q J D • D Z

0 /I "5 Q A 0 J u

"3 A R9

Z « J Q U J X J ft0 07u / Z • J D X P J Z ^ / ± o ± ft 9 ^

2.321 2 401 38.76

2.284 7 411 39.41

2.256 19 132,142,+ 39.92

2.229 8 400 40.43

2.222 9 151,250 40.56

2.209 4 042 40.81

2.194 7 410,251 41.11

2.170 11 242 41.59

2.135 2 060 42.30

2.105 8 420 42.94

25
Cesium Zinc Sulfate Hexaliydrate, Cs Zn(SO ") -GH 0 (monoclinicl - continued

0 Internal standard Ag, a - 4.08641 A

CuKa 1 X= 1,54056 A; temp. 25 °C

I hkl 20(°)

2 . 092 A 2.088 3 412 43 ,30

2.040 3 431 44.37

2 . 032 7 003 44.5 5 2 . 009 3 422,161 45.09

1. 996 J 1.978 1 232 45.83

1.962 8 052 46.24

1.941 6 350 46.75

1 . 907 5 261 47.64

1. 900 QO

To o All 4i- / » Oft 1.878 4 323 48.42

1.844 2 511,152 49.3 8

1. 83 9 2 421 49.53

1. 829 9 440 49.81

1.792 Q XZ J , X / u ou . y

J

1.773 2 162, 261 51.49

1.765 5 512,413,+ 51.76

1.755 3 351 52.06

1.751 3 431 52.21

1. 7161 QO

n /? o coo 1 53.34

1.6938 5 171, 270 54.10

1.6596 1 212 55.31

1 . 6442 7 433, 532,+ 55.87

1.6319 3 452,362 56,33

1.6208 2 253 56.75

1.6161 2 342 56.93

1.5981 2 361 57.63

1.5871 5 271,172 58.07

1.5779 7 513,511 58.44

1.5583 6 370, 233 59.25

1.5422 5 523,460,+ 59.93

References

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

Crystal structure and hydrogen bonding

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

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

the atomic weight of contained metals

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

the potassium, rubidium and cesium salts

of the monoclinic series of double sulphates ReM(S04 )3 .eHsO, J. Chem. Soc . 63,

337-423

.

26
Imidazole Nickel Nitrate, (aH NANi(NOJ, (hexagonal)

Sample

The sample was prepared at NBS by C W.

Reimann. It was precipitated from water

solutions of imidazole and Ni(N03)2.

Color

Unground - very purplish blue

Optical data

Uniaxial (-) Ng=1.582, Nq=1.594

Structure

Hexagonal, R3 (148), Z=3, structure determined by Santoro et al.,[1969].

Lattice constants

a(A) c(A)

NBS, sample at 25 °C 12o353 14 . 804

±.001 ±.002

Density

(calculated) 1.50 5 g/cm^ at 25° C.

Reference intensity

^ f-nninHom

References

Santoro, A., A.D. Mighell, M. Zocchi and Co W„ Reimann (1969) . The crystal and molecular structure of hexakis (imidazole)

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

Internal standard W, a = 3.16516 A

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

d(A)

8.67

6.17

6.08

5.03

4.94

4.333

3 .899

3.854

3.549

3 .497

3 .090

3 .047

2.910

2.892

2.855

2.754

2.732

2.619

2.592

2.514

2.467

2.422

2.389

2.330

2.313

2.168

2.119

2.111

2.095

2.046

2.030

2.003

1.985

1.967

1.950

1.900

1.889

1.874

1.782

1.774

1.748

1.734

1.722

1.713

1.696

20

50

100

3

3

6 35

40

30

25

326

8

9

54

8

6

1

1

36

hkl

101

110

012

021

003

202

211

113

122

104

220

024

131

303

015

312

214

223

205

042

006

321

125

232

134

404

051

413

315

3 24

306

241

045

027

422

333

235

217

600

244

208,431

505

137

520

416

10.19

14.34

14.56

17.60

17.94

20.48

22.79

23.06

25.07

25.45

28.87

29.29

30,69

3 0.89

31.30

32.48

32.75

34.21

34.57

35.68

36.39

37.08

37.61

38.60

38.90

41.63

42.64

42.80

43 .15

44.23

44.59

45.24

45.67

46.11

46.54

47.83

48.13

48.54

51.22

51.46

52.29

52.75

53.15

53.45

54.02

27
Magnesium Molybdate, MgMoO^ (monoclinic)

Sample

The sample was prepared by W . S. Brower

as a single crystal pulled from a melt.

After grinding, the effect of very strong

cleavage, [ 110] , was noted in some sample

mountings

.

Color

Colorless

Optical data

Biaxial (-) Na=1.82, Np=1.83, Ny=1.84

2V is medium large

Structure

Monoclinic, C2/m (12) ,Z=8, isostructural

with MnMoO^ , structure of MnMo04 determined by Abrahams and Reddy [1965],

Density

(calculated) 3.809 g/cm^ at 25° C.

Reference intensity

Polymorphism

Another monoclinic form is described as the high pressure modification, (wolframite type), PDF card 16-308. [Young and

Schwartz, 1963]

.

Internal standard Ag, a = 4.08641 A

CuKai A= 1.54056 A; temp. 25 °C

d (A) / hkl 20(°)

6.727 4 110,001 13.15

. J ^ o 7 111 16 . 64

4 .667 29 201 19.00

4 .354 3 111 20.38

3 .823 46 021 23.25

3 .513 25 201 25.33

J • J / *4 100 ^ ^ w 26.39

3 .283 32 ii2 27.14

3.252 15 202 27 .40

3 . 156 20 311 28.25

3 .091 4 310 28.86

2.795 14 112 , 131 31.99

2 .724 6 022 32 . 85

2.669 13 312 33 .55

2.663 10 222 33 .62

2.623 3 131 34. 16

2.556 J J- -L 3 5.08

2 .460 8 400 36.50

2.322 8 040, 132 3 8.74

2 .275 2 331 39.58

2.252 10 330 40.00

2.176 9 222 41.47

2.128 4 132 42.44

2. 112 4 313 42.79

2 . 100 3 240 43 .04

2 .086 8 422 43 .35

2.080 10 241 43 .48

2.068 8 223 43 .73

2 .018 5 312,331,+ 44.88

2.011 8 113 45.05

I/I

Lattice constants

Pakhomov and Medvedev [1968]

NBS, sample at 25 °C

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

10.3 5 10.281

±.001

9.23

9.291

±.001

7 .12

7 .030

±.001

106°30

106°54 ' ±1

28
Magnesium Molybdate, MgMoO (monoclinic) - continued

Internal standard Ag, a = 4.08641 A

CuKoi A = 1.54056 A; temp. 25 °C

d (A) I hkl

X . ^ DD D w _j 4 o . x*^ 1.938 11 241 4 6. 84

1.928 12 421 47.09

1.924 10 510,512 47.21

1.911 4 042 47.53

9 3 A 9 4 RO • DQU V 1.867 2 l33 48.74

1.848 2 203 49.27

1.825 2 150 49.94

1.787 2 151 51.06

1 "7 c: c

XL/ 1.739 2 151 52. 58

1.720 6 441,332 53 .21

1.714 8 114, 531 53 .42

1.689 10 242,440 54.28

X . D / O ou z • DD 1,660 4 530, 532 55.31

1.646 4 442 55.79

1.642 3 152, 224 55.95

1.638 3 243 56.09

1 AO c; J- D c. OCT Zn^ D O . D ^ 1.616 4 313, 350 56.94

1.612 4 043 57 .08

1.607 2 621 57.30

1.5811 6 024 58.31

X • D D z X D Z O O . / o 1.5602 2 114 59.17

1.5457 6 352, 620 59.78

1.5341 6 424 60.28

1.5092 4 061 61.38

1. 5006 4 443 61.77

1.4960 4 601 61.98

1.4767 6 260 62.88

1.4661 2 204 63.39

1.4505 4 333 64.15

1.4457 6 243,711 64.39

References

Abrahams, S.C. and J.M. Reddy(1965) . Crystal structure of the transition-metal

molybdates. I . paramagnetic alpha-MnMoO^

,

J. Chem. Phys. 43, No. 7, 2533-2543.

Pakhomov, V. I. and A. V, Medvedev (1968).

Preliminary data on the crystal structure of magnesium molybdate, Soviet Phys.

Cryst. (English Transl.) 12, No. 6, 925.

Young, A. P. and CM. Schwartz (1963). Highpressure synthesis of molybdates with

the wolframite structure. Science 141,

348-349.
Magnesium Perchlorate Hexahydrate, IVIgfCIO^)^ -GH^O (hexagonal)

Sample

Crystals of the hexahydrate were formed

very slowly when anhydrous magnesium

perchlorate hydrated in a loosely stoppered bottle.

Major impurities

0.001-0.01% each: ca

Color

Colorless

Optical data. Uniaxial (-) Nq=1.484, Ne=1.468

Structure

Hexagonal, P6/mmm (191) , Z=4 or orthorhombic, Pmn2i (31), Z=2

Structure determined by West, [1935]

Lattice constants

West [1935]

NBS, sample at 25 °C

a(A) C(A)

15.55

15.606

±.001

5.27

5.2788

±.0005

Density

(calculated) 1,976 g/cm^ at 25° C.

Reference intensity

Additional patterns

1. PDF card 14-22 [Hanawalt et al., 1938]

o Internal standard W, a = 3.16516 A

CuKai X = 1.54056 A; temp. 25 °C

/ hkl

6.75 6 200 13.11

4.92 4 101 18.03

4.37 6 111 20.29

4 . 15 90 201 21.37

3.90 100 220 22.80

3 .670 2 211 24 . 23

3 .424 2 301 26.00

3 .377 4 400 26.37

3 .054 1 311 29.22

2 .843 85 401 31.44

2.671 <1 321 33 .52

2.638 11 002 33 .95

2.573 1 411 34.83

2.552 20 420 35.13

2.458 3 202 36. 52

2.332 1 331 38.58

2.297 13 421 39. 18

2.292 2 600 40 .01

2.205 <1 511 40.90

2.1862 <1 222 41.26

2.0796 4 402 43 .48

2.0715 4 601 43 . 66

2 .04 74 <1 431 44 . 20

2.0023 1 521 45.25

1.9501 10 440 46.53

1.9202 1 611 47.30

1.8740 2 620 48.54

1.8354 9 422 49.63

1.8135 <1 531 50.27

1.7872 <1 512 51.06

1.7660 11 621 51.72

1.7134 1 602 53 .43

1 .7025 2 203 , 630 53 . 80

1.6897 1 800 54.24

1.6440 <1 541 55.88

1.6208 <1 631 56.75

1.6089 1 801 57.21

1.5931 <1 313 57.83

1.5684 <1 442 58.83

1.5609 3 403,550 59.14

1.5499 <1 640 59.60

I/I

30
Magnesium Perchlorate Hexahydrate, IVIg(CIO ) -GH 0 (hexagonal) - continued

o Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

d (A) / hkl

1 . 5283 2 622 60 . 53

1.4874 4 641 62.38

1.4746 4 503,820 62.98

1.4493 <1 423 64.21

1.4451 <1 901 64.4 2

1 .4229 2 802 65 . 55

1.4200 2 821 65.70

1.3866 1 603 67.49

1.3686 <1 651 68.50

1.3550 1 741 69.29

1 . 3 517 1 10 • 0 •

0

69.48

1.3378 <1 613 70.31

1.3005 4 533,660 72.64

1.2829 1 623,10-l-0 73 .80

1.2503 1 224 76.06

1 . 2412 1 841 76.72

1.2184 <1 803 78.43

1.2161 <1 931 78.60

1.2032 <1 10-0-2 79.61

1.1829 2 10-2-1 81.26

1.1665 1 662 82.65

1.1634 1 643 82.92

1.1496 <1 842 84.14

1.1388 <1 604 85.13

1.1263 <1 524, 12-0-0 86.30

1.1027 <1 10-2-2 88.62

1.0931 <1 444 89.61

1.0872 <1 861 90.22

1.0820 1 833, 10-4-0 90.78

References

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

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

457-513

.

West, CD. (1935). Crystal structures of

hydrated compounds. II structure type

Mg(Cl04 )2 •6H20, Z.Krist. (A) 91,480-493

31
Mercuric Iodide, Hgl (tetragonal) (revised)

Sample

The sample was obtained

krodt Chemical Works.

from MallincMajor impurities

trace amounts of Fe, Ca, Cr, and Mg.

Color

Orange-red

Structure

Tetragonal, P42/nmc (137), Z=2 , structure

determined by Bijvoet et al,,[1926].

Lattice constants

Havighurst* [1925]

Bijvoet et al.* [1926]

Huggins and Magill* [ 1927]

Swanson and Tatge [1953]--

Vlasse [1963]

NBS, sample at 25 °C

*values as published

Density

(calculated) 6.3 54 g/cm^ at 25° C.

Reference intensity

a(A) c(A)

4.356 12.34

4.357 12.36

4.34 12.34

4.3 90 12.38

4.361 12 .450

4.3693 12.4399

±.0001 ±.0004

I/I = 3.8

Polymorphism

Goya et al.[1962] reported a yellow, or- thorhombic form stable above 127 °C.

Vlasse [1963] also notes a metastable

orange, cubic or pseudo cubic form.

Additional patterns

1. Havighurst [1925]

2. Hanawalt, Rinn, and Frevel [1938]

3. PDF card 4-454 [Swanson and Tatge, 1953]

Internal standard W, a = 3,16516 A

CuKa, \= 1,54056 A; temp, 25 °C

d(A) / hkl 20(°)

6. 223 55 002 14. 22

4, 122 70 101 21.54

3.577 100 102 24.87

3.113 3 004 28. 65

3.092 2 110 28. 85

3.009 40 103 29. 66

2 , 768 30 112 32.32

2.534 7 104 35.39

2.192 60 114 41. 14

2.186 55 200 41. 27

2.163 17 105 41. 73

2.074 14 006 43 . 60

2.062 6 202 43.87

1. 931 9 211 47.02

1.874 15 106 48. 55

1.865 14 212 48. 79

1. 789 1 204 51.02

1.768 6 213 51.65

1. 722 1 116 53 . 14

1. 6543 3 214 55.50

1 , 6464 5 107 55. 79

1.5554 5 008 59. 37

1.5450 4 220 59,81

1.5371 5 215 60, 15

1.5039 6 206 61, 62

1.4655 2 108 63.42

1.4469 2 301 64.33

1.4221 4 216 65.59

1.4181 5 302 65.80

1.3745 2 303 68.17

1.3490 2 312 69.64

1,3176 3 109 71. 55

1,3144 4 217 71.75

1.2669 5 208 74.89

1.2629 7 314 75.17

1.2570 3 305 75. 58

1. 2389 2 226 76,89

1. 2168 1 218 78.55

1.2061 1 321 79.38

1.1966 1 I-O-IO 80.14

32
Mercuric Iodide, Hgl^ (tetragonal) (revised) - continued

o Internal standard W, a = 3.16516 A

CuKoi X = 1.54056 A; temp. 25 °C

o

1J hkl

1. 1917 2 3 • 0- 6 80.54

1. 1895 2 322 80. 72

1. 1631 1 323 82.95

1. 1542 3 1- 1- 10 83 . 73

1. 1285 1 219 86.09

1.0958 2 228 89. 33

1.0926 2 400 89. 66

1.0893 1 325 90.00

1. 0759 1 402 91.44

1. 0630 1 308 92 . 88

1.0559 1 411 93 . 69

1.0494 1 2-1-10 94.45

1 . 0462 1 326 94. 83

1. 0448 2 412 95.00

1. 0266 1 413 97 . 24

1.0160 <1 332 98. 60

1.0087 1 1-0 -12 99. 57

1 . 0027 <1 309 100.38

0 . 9828 2 1- 1- 12 103 . 21

.9777 1 334 103 . 97

,9770 2 319,420 104.08

. 9664 1 406 105. 70

. 943 5 1 416 109.45

. 9244 2 3 • 1- 10 112.87

,9157 2 2 • 1- 12 114. 54

.9101 2 417 115.63

. 8938 2 408 119.03

. 883 8 1 426 121. 27

. 8653 <1 43 2 125. 79

. 8550 1 433 , 511 128. 56

Z X J VJ . z ^ .8291 1 3-1-12 136.56

.8272 2 428 137.25

.8261 1 514 137.63

.8067 <1 4'1-10 145.44

.8052 <1 436 146. 12

.8045 <1 522 146.43

.7963 <1 523 150.63

. 7933 1 3-3 -10 152.32

.7878 2 3 •2- 12 155.82

References

Bijvoet, J. M. , A. Claassen, and A. Karssen (1926). The crystal structure of red

mercuric iodide, Koninkl. Ned. Akad. Wetenschap. Proc. B 29, 529-546.

Goya H.,J.L.T. Waugh and H. Zeitlin (1962)

The color of mercuric iodide on alumina,

J. Phys. Chem. 66, 1906-1907.

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

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

457-512,

Havighurst R.J. (1925). X-ray reflections

from mercuric iodide. Am. J. Sci. 10,

556-558.

Huggins, M. L. and P. L. Magill (1927) . The

crystal structures of mercuric and mer- curous iodides, J. Am. Chem. Soc. 49,

2357-2367.

Swanson, H.E, and E. Tatge (1953 ) .Standard

x-ray diffraction powder patterns, Natl,

Bur. Std. U,S. Circ. 539, Vol, I, 74-76.

Vlasse, Marcus (1963) The structure of the

crystalline phases in the mercuric iodide system, 21st Annual Pittsburgh Diffraction Conference, (Abstracts)

.
Potassium Cadmium Sulfate K Cd (SO ) (orthorhombic)

Sample

The sample was prepared at NBS by melting a stoichiometric mixture of Kg SO4

and CdS04 and annealing for 18 hours at

300 °C and then for 3 days at 150 °C.

Major impurities

0.001-0.01% each: Na

O.OI -0,1 % each: Ca and Al

Color

Yellowish white

Optical data

Very low double refraction. Nq^=1.588 and

Ny=1.592 (data limited by small grain

size of the sample)

o

Structure

Orthorhombic, probably P2i 2i 2^ (19), Z=4

Distorted langbeinite-type . A cubic cell was reported by Gattow and Zemann [1958]

Internal standard W, a = 3.16516 A

CuKci A = 1.54056 A; temp. 25 °C

Lattice constants

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

Gattow and

Zemann [1958]

10.28

±.05

NBS, sample at

25 °C 10.212 10.280 10.171

±.001 ±.001 ±.001

Density

(calculated) 3 .677 g/cm^ at 25 °C.

Reference intensity

I/I = 2.7

Polymorphism

DTA measurements show a reversible inversion at 166 °C. This is interpreted

as a change to the undistorted langbeinite structure on heating.

34

d(A)

7.23

5.90

5.11

4.572

4.184

3 .607

3 .413

3.245

3.227

3.216

3.094

3.077

2.841

2.830

2.737

2„727

2.568

2.551

2.483

2.475

2.468

2.404

2.346

2.340

2.295

2.276

2.237

2.231

2.226

2.176

2.092

2.084

2.081

2.051

2.039

2.016

2.009

2.001

1.977

1.966

1.959

1.906

1.896

1.890

1.875

1.865

<1

33

3 35

22

4

27

80

100

15

22

8 12

}

4

<1

8

12

8

3 10

8

3 <1

11

8

12

15

28

5 11

10

28

32

6

} ^{

5 22

I

1

2

hkl

110,011

111

200

210,201

121

202

221,122

130,031

310,301

013,103

131

311

032,320

023,302

231, 132,+

312, 123,+

040

400

232

401,223

014,104

303

133

313

240,042

024,204

241,142

421

412, 124

323

242

422

224

340

403

150,051

143,431

413

151

333,511

115

250,052

234,423,+

025, 205

251,152

521,512

20C^) 12.23

15.00

17.34

19.40

21.22

24.66

26.09

27.46

27.62

27.72

28.83

28.99

31.46

31.59

32.69

32.81

34.91

35.15

36.15

36.27

36.37

37.38

38.33

38.44

39.22

39.57

40.28

40.40

40.49

41.46

43 .21

43.38

43 .46

44,12

44.39

44.92

45.10

45.29

45.85

46.13

46.31

47.68

47.93

48.09

48.52

48.79
Potassium Cadmium Sulfate K Cd fSO^), (orthorhombic) - continued

o Internal standard W, a = 3.16516 A

CuKa, X= 1.54056 A; temp. 25 °C

o d(A) / hkl

1.802 1 404 50.62

1.783 1 8

\

441

1.778 J L 522 51.33

1.775 8 414, 225 51.45

1.760 4 350 51.91

1.755 5 343,530 52.07

1.749 5 503,035

1.734 3 351, 153 52.75

1.729 2 531 52.90

1. 725 1 513, 135 53.05

1.706 1 442 53 .67

1.690 2 160, 061 OA 1.678 3 610, 601 54.65

1.666 9 161 55.06

1.663 17 352, 253 55.20

1.658 12 532, 611 55.38

1.650 13 116

1.6^4 6 260,062 56.61

1.614 <1 602 57.01

1.609 6 026, 206 57. 20

1.605 6 261, 162 57.37

1.597 6 443,344,+ D / . by

1.591 <1 405, 126,+ 57.93

1.579 8 541, 154 58.38

1.575 8 14 5 58.55

1.573 7 514,415 58.63

1.558 3 533 • z o 1.539 3 622 60.05

1,535 2 226 60.23

1.527 3 452 60. 57

1.524 3 630 60.71

1.520 <1 425,036 60.91

1.514 2 361 61.16

1.508 2 631 61.45

1.504 5 136 61.63

1.475 5 444 62.95

1.465 4 362, 263 63.42

1.459 <1 632,623 63.72

1.455 4 326 63 .92

1.444 5 701,534,+ 64.48

References

Gattow,G.and J.Zemann (1958). Uber Doppelsulphate vom Langbeinit-Typ, AgBs (804)3

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

35
Potassium Calcium Chloride (chlorocalcite), KCaCI^ (orthorhombic)

Sample

The sample was prepared by melting a mixture of KCl and anhydrous CaCls at

750 °C. The material is hygroscopic and

the patterns were made with the sample

enclosed in a dry-mount.

Color

Colorless

Optical data

Very low birefringence,

polysynthetic twinning.

N=1.568, shows

Structure

Orthorhombic, Pnma (62), Z=4, by analogy

with NaZnFg and similar distorted perovskites

.

Lattice constants

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

NBS, sample

at 25 °C 7.551 10.442 7.251

±.001 ±.001 ±.001

Density

(calculated) 2.155 g/cm^ at 25° C.

Reference intensity

^ rorundu., 1 • 0

Internal standard W, a = 3.16516 A

CuKa, \- 1.54056 A; temp. 25 °C

d(A) / hkl 26(^)

5.227 25 101,020 16.95

4.679 6 111 18.95

3 .776 9 200 23 .54

3.697 30 121 24.05

3 .622 5 002 24.56

3 .348 7 201 26.60

3 .270 12 102 27 .25

3 .188 14 211 27 .96

3.137 35 031 28.43

3.119 30 112 28.60

3 .058 18 220 29.18

2 .978 12 022 29.98

2.896 14 131 30.85

2.819 13 221 31.72

2.770 8 122 32.29

36

d (A) 7 hkl 26C)

2.614 \ 100

202 34.27

2.610 1 040 34.33

2.559 7 230 35.03

2.537 10 212 35.35

2.414 4 231 37.21

2.377 15 301 37.82

2.338 13 222 , 141 38.48

2.318 13 311 38.81

2.248 4 113 40.07

2.163 8 321 41.72

2.146 13 240 42.06

2.119 14 042 42.64

2 . 107 25 123 42 .89

2 .037 5 203 44.45

2.006 3 051 45.16

1.963 3 331 46.21

1.920 4 13 3 47 .31

1.887 5 400 48. 19

1.857 2 410 49.00

1.847 12 242 49.30

1 . 827 6 250,401 49 . 87

1. 812 1 004 50.31

1.778 7 332 51.35

1.772 10 251 51 . 52

1.758 10 341, 23^ 51.97

1.744 1 303 52.43

1.740 <1 060 52.55

1.720 <1 313 53 .21

1.674 <1 402 54 .81

1.670 2 124 54 .94

1.652 3 161 55.59

1.632 4 252 56o32

1.615 <1 214 56.96

1.606 <1 243 57 .34

1.569 1 351,062 58.80

1.559 2 224,333 59.22

1.547 2 153 59.74

1.530 2 440 60.45

1.509 3 43 2 61.40

1.489 1 044 62.30

1.479 2 234,501 62.78

1.474 <1 413 63 .03

1.464 1 511 63 .49

1.461 1 071, 144 63 .64

1.434 <1 171 64.96

1.4311 1 423 65 .13

1.4164 <1 324 65.89

1.4103 <1 115 66.21

1.3998 <1 450 66.77
Potassium Calcium Magnesium Sulfate, K CaMg(SO ) (cubic)

Sample

The KgCaMg(S04)3 was prepared by melting a stoichiometric mixture of Kg SO4

,

CaS04 , and MgS04 . The sample was annealed for 20 hours at 800 °C and 17 hours at

400°C.

Major impurities

0.01 -0.1 % each: Cs, Cu, Na, and Rb

0.1 -1.0 % each: Fe

Color

Yellowish white

Optical data

Isotropic, N=1.525

Structure

Cubic, P2i 3 (198), Z=4 by analogy with

langbeinite, KgMgs (SO4 )3 . The langbeinite structure was determined by Zemann

and Zemann [1957].

Lattice constants

a(A)

NBS, sample at 25 °C 10.1662

±.0003

Density

(calculated) 2.723 g/cm^ at 25 C.

Reference intensity

^ corundum ~ 2.6

0 Internal standard W, a = 3.16516 A

CuKa, \= 1.54056 A; temp. 25 °C

d(A) / hkl 20 (^)

5.86 4 111 15.11

4 . 544 1 210 19.52

4.149 21 211 21.40

3.596 <1 220 24.74

3 .388 2 221 26.28

3 .212 100 310 27.75

3 .066 9 311 29.10

2.819 7 320 31.72

2.717 34 321 3 2.94

2.540 <1 400 35.30

2.466 4 322 36.40

2.333 2 331 38.56

2 . 273 1 420 39.61

2.219 2 421 40.63

2.168 4 332 41.63

2 .075 7 422 43 . 59

2.033 1 430 44.54

1.994 10 510 45 .45

1.957 1 511 46.35

1.888 4 520 48.16

1.856 1 521 49.04

1.769 3 522 51.61

1.743 1 530 52 .44

1.718 <1 531 53 .27

1.695 <1 600 54.06

1.671 1 610 54.90

1.649 8 611 5 5.69

1.608 2 620 57.26

1.588 2 621 58.04

1.569 2 541 58.82

I 37

i)
Potassium Calcium jVlagnesium Sulfate, K^CaMgfSO^)^ (cubic) - continued

Internal standard W, a = 3.16516 A

CuKoj X - 1.54056 A; temp. 25 °C

d (A) / hki 26(°)

1 . 550 <1 533 59.58

1.532 <1 622 60.37

1.5154 2 630 61.10

1.4986 2 631 61.86

1.4678 1 444 63 .31

X ^ '-t O ^ \ 63 2 64 . 07

1.43 80 <1 5 50 64.78

1.4096 1 640 66. 25

1.3967 1 720 66.94

1.3 834 2 721 67 .67

X • J J oo 1X 1.3468 <1 722 69.7 7 1.3348 <1 730 70.49

1.3234 1 731 71.19

1.3014 1 650 72o58

\ 7 ? 9 1.2612 1 810 75.29

1.2517 <1 811 75.96

1.2423 <1 733 7 6.64

1.2328 <1 820 77.34

H9O ^ X1 1. 2154 <1 653 78. 66

1.1985 <1 822 79.99

1.1817 1 831 81.36

1.1740 <1 751 82.01

1.1513 <1 752 83 .99

1.1290 <1 841 86.04

1. 1223 <1 910 86.68

1.1158 <1 911 87.31

1.1090 <1 842 87.99

1.0961 1 921 89.30

1.0836 <1 664 90.61

1.0774 <1 922 91. 28

1.0717 <1 930 91.90

1.0545 <1 852 93 . 85

References

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

,

Acta Cryst. 10, 409-413.

38
Potassium Calcium Sulfate, K Ca (SO ) (orthorhombic)

Sample

The sample was prepared at NBS by melting a stoichiometric mixture of Ks SO4

and CaS04 . This was then annealed for 18

hours at 700 °C.

Major impurities

0.01 -0.1 % each: Ag and Cu.

0.1 -1.0 % each: Cs and Na.

Color

Colorless

.

Optical data

Biaxial(-) Na.=1.522, N3=1.526, Ny = 1.527,

2V is small.

Structure Orthorhombic, probably P2i 2i 2i (19),Z=4.

Distorted langbeinite type. KsCag (804)3

has been reported as cubic [Ramsdell,

1935] .

Lattice constants

Ramsdell [193 5] —

NBS, sample at

25° C

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

10.35

10.334

±.001

10.501

±.001

10. 186

±,001

Density

(calculated) 2,683 g/cm^ at 25 °C.

Reference intensity

I/I 0.9

Polymorphism

Inverts to a cubic langbeinite form at

200 °C [Morey et al,,1964]. An inversion

at 940 °C has also been reported [Bellanca, 1942]

,

Internal standard W, a = 3.16516 A

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

d(A) / hkl

7,32 4 Oil 12.08

5 , 969 8 111 14 , 83

4.665 3 021 19,01

4.574 6 012, 102 19,39

4. 255 28 121 20,86

4.221 23 211 21,03

4 .189 16 112 21 , 19

3.462 12 221 25,71

3 .315 93 130,031 26,87

3 .272

\ 79 [ 310 27,23

3 .263 J 1 301 27 ,31

3 .225 100 013, 103 27 ,64

3 . 152 18 131 28 , 29

3 .116 18 311 28,62

3 .082 3 113 28.95

2.987 2 222 29,89

2 . 881 18 0? 2 1 ?0 31,02

2.853 6 302,023 31,33

2.786 43 231 32.10

2.776 49 132 32 , 22 2.750 L /I "3

1 312, 123 32.53

2.743 J

! 213 32,62

2 . 543 6 140,041 35,26

2,510 4 410, 322 35,75

2 .497 4 223 35.93

2.471 4 104, 141 36,32

2.435 2 033 ,411 3 6 , 86

2 ,406 2 114 37,35

2 .387 3 331 37 .65

2.372 7 133 37 .90

2.357 2 313 38.15

2.341 2 240 38,42

2.333 2 042 38,55

2.276 5 142 39,56

2.250 2 412 40 ,04

2.232 3 214 40.3 8

2.213 4 332 40.74

2.204 8 233 40.91

2.196 11 323 41.07

2.125 4 242 42.50

2.109 18 422 42 ,84

39
Potassium Calcium Sulfate, K2Ca2(SO^)^(orthorhombic) - continued

o Internal standard W, a = 3.16516 A

CuKcj \= 1.54056 A; temp. 25 °C

d (A) / 26(°) 2.093 22 224 43.18

2.058 8 150, 051,+ 43 . 97

2.044 6 341 44.27

2.037 14 431, 143 44 .44

2.018 19 413 , 151,+ 44.88

2.010 14 314 45.06

1.990 4 333,511 45 . 55

1.941 2 052 46.75

1,932 5 342 47.00

1. 924 6 432, 520 47.21

1.914 6 502,423 ,+ 47.46

1.908 4 152,324 47.62

1.891 3 521 48.08

1.884 1 512 48.26

1.818 2 252 50.14

1.811 6 441 50.33

1. 799 2 144, 522 50 . 71

1.793 3 350 50.88

1. 786 4 414,053 51.09

1.780 4 530,343 51.27

1.765 2 503,035 51.75

1 . 753 2 305,531 52 . 13 1.730 2 315 52.89

1,725 2 160,061 53 .04

1.700 6 161, 610 53 .87

1,697 6 601,006 53 .98

1. 692 8 352 54. 17 1.688 8 253 54 .30

1.675 5 016, 106,+ 54 . 74

1.664 4 325 55 . 16

1.654 5 062, 116 55. 51

1.63 5 2 162 56.22

1.631 2 602 56.35

1.610 7 434,045 57.15

1.604 6 504, 541 57.40

1. 600 4 154,405 57.55

1.594 2 216 57.78

Additional patterns

l.PDF card 17-0741 [Morey et al,,1964]

References

Bellanca,A. (1942) L'aftitalite nel sistema

ternario Kg SO4 -Nag SO^ -CaS04 , Periodico

Mineral. (Rome) 13, 21-85.

Morey, G.W., J.J. Rowe, and R.O. Fournier

(1964). The system KgMgg (SO4 )3 (langbeinite) - KaCas (SO4 )3 (calcium-langbeinite)

,

J. Inorg. Nucl. Chem. 26, 53-58.

Ramsdell, L.S. (1935). An x-ray study of

the system K3 SO4 -MgS04 -CaS04 , Am. Mineralogist. 20, 569-574.
Potassium Copper Chloride, KCuCI^(nionoclinic)

Sample

The sample was crystallized from a mixture of concentrated hydrochloric acid,

KCl and CuCl^ by dehydration in a desiccator .

Major impurities

less than 0.001% each of Al, Ba, Ca, Mg,

and Si

Color

Strong brown

Optical data

Anisotropic, Na=1.670, Ny=1 o 890 .Crystals were very fine and needle shaped.

Structure

Monoclinic, P2i /c (14), Z=4, Structure

determined by Willett et al. [1963]

Lattice constants

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

Willett

et al.- 4.029 13 .785 8.736 97°20 ' [1963] ±.005 ±.003 ±.004 ± 5' NBS

sample

at 25 °C 4.031 13 .788 8.732 97°10 ' ±.001 ±.002 ±.001 ±

1'

Density

(calculated) 2.883 g/cm^ at 25° C.

Reference intensity

^ corundum I/I - 1.0

References

Willett, R. and R. E. tures of KCuCl

Phys. 38,

D., C. Dwiggins , Jr .

, R. F. Kruh

Rundle (1963). Crystal strucand NH4CUCI3 . J. Chem.

2429-2436.

41

Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

0 d (A) I hkl 20 (^)

7 .33 65 Oil 12.06

6.89 100 020 12.84

5.40 55 021 16.41

4.33 14 002 20.47

4.13 30 012 21.48

4.06 40 031 21.87

3.67 75 022 24.20

3 .45 8 040 25.81

3.366 15 111 26.46

3,342 12 121 26.65

3 . 178 80 102 28.42

3 .061 95 112 29.15

2.937 15 131 30.41

2.856 90 122 31.29

2. 772 40 102, 131 32. 27

2 .714 90 112 32. 98

2.698 75 042 33 .18

2.665 40 023 33 .60

2.629 60 051 34.07

2.572 60 122 34.85

2 .454 6 113 3 6.58

2.374 25 132 37.87

2.346 30 123 38.34

2.326 17 052 3 8. 67

2.271 45 150 39.66

2.222 45 061 40 . 57

2.215 45 043 40.69

2.186 11 113 41.26

2.158 13 142,151 41.83

2. 142 4 014 42.16

2.110 12 123 42.83

2.066 20 024 43 .77

2 .020 17 143 44.83

2 .001 40 200 45.29

1.959 25 034 46.30

1.932 12 I24 46.99

1.921 20 071 47.28

1.863 30 143 48.84

1.850 17 153 49.22

1.844 16 134 49.38

1.792 18 072 50.90

1.767 17 170 51.69

1.750 19 171 52.21

1 .703 9 054 53 „78
Potassium Nickel Fluoride, KNiF (cubic)

Sample

The sample was prepared by adding hydrofluoric acid to a mixture of Kb CO, and

NiCOg . The material was then heated to

about 200 °C.

Color

Pale yellow green

Structure

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

[Rudorff et al., 1958]. KNiFg was reported by Martin et al., [1956] as pseudocubic

.

Lattice constants

a(A)

Martin et al . [1956] 4 01*

Rudorff et a 1. [1959] 4 009

Hirakawa et al. [1960] 4 015

+ 001

Okazaki and Suemune[ 1961] 4 014

+ 001

Knox [1961]- 4 012

NBS , sample at 25 °C 4 .0127

+ .0001

*pseudocubic

Density

(calculated) 3.97 8

Reference intensity

g/cm^ at 25° C.

I/I 3.0

Additional patterns

l.PDF card 1-0985

land, Michigan.

Dow Ci'.emical Co., MidO Internal standard W, a = 3.16516 A

CuK 31 A = 1.54056 A; temp. 25 °C

d (A) I hkl 2B('>)

A. 02 30 100 22.12

2.84 100 110 31.48

2 .317 12 111 3 8.83

2 . 005 65 200 45.15

1.795 11 210 50.83

1.639 30 211 56.07

1.418 25 220 65 . 80

1.3376 4 300 70.32

1 . 2686 10 310 74.77

1-.2096 2 311 79.11

1.1581 8 222 83o38

1.1129 2 320 87 . 60

1.0726 9 321 91.80

1.003 2 4 400 100.32

.9732 2 410 104. 65

.9457 6 411 109.08

.9206 2 331 113 .59

.8973 8 420 118.29

.8757 2 421 123 .20

.8554 4 332 128.45

.8190 5 422 140.27

.7870 3 510 156.35

References

Hirakawa, K. , K. Hirakawa and T. Hashimoto

(1960). Magnetic properties of potassium

iron group fluorides, KMF3 , J.Phy. Soc.

Japan 15, 2063-2068.

Knox, K. (1961) . Perovskite-like fluorides,

I. Structures of KMnFg , KFeFg , KC0F3

,

KNiF, and KZnF, Crystal field effects

in the series and in KCrFg and KCuFg

,

Acta Cryst. 14, 583-585.

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

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

Okazaki,A. and Y. Suemune (1961) . The crystal structures of KMnFg , KFeFg , KC0F3

,

KNiF3 and KCuFg above and below their

Neel temperatures, J. Phys . Soc. Japan

16, 671-675.

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

42
Potassium Zinc Sulfate Hexahydrate, K Zn(SO ) -GH.O (monoclinic)

Sample

The sample was prepared at NBS by slow

evaporation of an equimolar solution of

K2SO4 and ZnSO^ .

Major impurities

less than 0.001 % each: Ca, Cu, Li, Mg,

Mn, Rb, and Si

Color

Colorless

Optical data

Biaxial (+) Na = 1.478, Ng =1.481,' Ny = 1.496

2V is large

Structure

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

1893]. The structure of a "Tutton Salt",

(NH4 )3Mg(S04 )3 'eHsO, was determined by

Margulis and Templeton [1962].

Lattice constants

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

Kohler,

Franke*

[1965] 9.04 12.20 6. 15 104 °48'

NBS,

sample

at 25 °C 9.041 12.215 6.156 104°49'

±.001 ±.001 ±.001 ±1'

*PDF card 18-1074

Density

(calculated) 2.242 g/cm'' at 25° C.

Reference intensity

Internal standard W, a = 3,16516 A

CuKa, X = 1.54056 A; temp. 25 °C

d(A) / hkl 2"C')

6.12 14 020 14 ,46

5.96 6 001 14.86

5.35 12 Oil 16.57

5.13 12 111 17.28

5 .00 4 120 17 .72

4.38 25 200 20 . 27

4.265 28 021 20.81

4.154 87 111 21.37

4.051 82 201 21.92

3 .845 4 211 23.11

3 . 691 100 130 24 , 09

3 .581 10 121 24.84

3 .552 10 220 25,05

3 .374 4 221 26.39

3.362 12 031 26.49

3 .303 25 I3 1 26.97

3 .159 18 201 28.23

3 .058 41 211,040 29. 18

2.975 64 002, 112 30.01

2.872 4 231 31.11

2 . 846 8 311 31.40

2.83 2 17 310 31.56

2,806 29 221 31.86

2. 742 21 122 3 2,63

2.684 7 141 33 ,35

2 . 540 7 _321 33 , 93

2.557 6 222 35.06

2.513 5 141 35.70

2.502 10 240 35.86

2.495 13 231 3 5.97

2,448 <2 13 2 36. 68

2.406 122 37.34

2.401 } 032 37,43

2.380 46 331 37,77

2.260 7 051 39,86

2. 244 6 401, 322,+ 40. 15

2.203 9 13 2 40.93

2.195 23 241 41.09

2. 176 <2 212 41.46

2,150 3 410 41,98

43
Potassium Zinc Sulfate Hexahydrate, K,

o Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

d (A) 20(°)

2 . 137

\ 1^

{

151 42.26

o Ton z . i J 1 1 L 250, 042 42.37

2.114 <2 341 • 42 .73

2.107 4 340,421 4 2.88

2.093 3 251 43.19

2 .071 12 24 2 43 . 66

2 « 058 14 331,420 43.95

2.037

\ <2 {

060 44 .44

2.024 402, Il3 44 .74

2.010 2 203 45.07

1.984 13 003, 213 45.69

1 . 94 5 <2 123 , 232 46. 67

1.932 2 251 47.00

1.926 5 061,430 47. 16

1.910 <2 152,223 47. 57

1. 893 6 34 2 48.03

1 . 889 8 052 4 8. 14 1.876 8 411,351 48.49

1.871 8 350 48.61

1.856 8 313 49.03

1.84 9 3 161 49. 23

1 . 83 1 6 133 49.75

1.820 8 261 50 .09

1.815 4 113,421,+ 50 . 23

1. 803 5 233 50.59

1.783 7 033 51. 18

1.775 8 322 , 440 51.41

1.758 2 123 51.96

1.731 6 510 52.85

1.722 <2 431 53 .15

1.707 3 351,333 53 . 66

1.696 2 162 54.02

1. 691 4 332 54.21

1. 680 4 520,062,+ 54.58

1.674 4 071, 133 54.79

1.654 <2 203,451 55.51

1. 650 <2 262 5 5. 66

1.63 9 <2 213,423,+ 56.07

1. 628 2 450 56.46

1. 623 4 171 56.68

,Zn(SO^y 6H^0 (monoclinic) - continued

o Internal standard W, a = 3.16516 A

CuKa, X= 1.54056 A; temp. 25 °C

d (A) / hkl

1. 608 2 162 57.23

1 . 597 <2 223 57 . 68

1.577 3 53 2 58.47

1.566 <2 412 58.93

1.559 <2 452, 511 59.20

1.555 <2 541 59.39

1.539 <2 053 60 .05

1.533 2 204, 233 60.3 2 1.522 <2 214, 114 60.83

1.517 2 540, 172 61.05

1 . 505 2 072 , 180 61. 59

1.496 <2 370,611 62.00

1.486 2 124,443 62.46

1.474 <2 181,523 63 .02

1.472 <2 432 63 .09

1.467 <2 153,531 63 .35

1.463 -'2 313,621 63 .52

1.452 <2 551, 172 64 .06

1.445 <2 024,163,+ 64.4 2

Additional patterns

1. PDF card 1-421, [Hanawalt et al., 1938]

2. PDF card 18-1074, [Kohler and Franke,

1965]

References

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

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

457-512.

Kohler, K. and W. Franke (1965) . Mineralogisches Institut Freie Universitat, Berlin, Germany.

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

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist, 117, 344-357.

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

atomic weight of contained metals and

the magnitude of the angles of crystals

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

the monoclinic series of double sulphates RsM(S04 ) •6H20, J. Chem. Soc. 63,

337-423

.

44
Rubidium Cadmium Sulfate, Rb^Cd^CSO^l^ (cubic)

Sample

The sample was prepared by melting a stoichiometric mixture of Rba SO^ and

3CdS04-8HgO, which was then air quenched

and annealed at 700 °C for 18 hours.

Color

Colorless

Optical data

Isotropic, N=1.590

Structure

Cubic, P2i 3 (198), Z=4

,

langbeinite type

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

and Zemann, [1957].

Lattice constants

a(A)

Gattow and Zemann[1958] 10.382

NBS, sample at 25 °C 10.3810

±.0002

Density

(calculated) 4.060 g/cm^ at 25° C.

Reference intensity

I/I' H = 5.3 corundum

Internal standard Ag, a - 4.08641 A

CuKtI, A= 1.54056 A; temp. 25

d (A) / hkl

5 .98 4 111 14 . 80

4.64 9 210 19.12

4.23 15 211 20.96

3 .669 5 220 24 . 24

3 .460 2 221 25 .73

3 . 283 100 3 10 27 . 14

3 .130 11 311 28.50

2 .881 5 320 31.02

2.773 65 321 32.25

2.593 1 400 34. 56

2.517 3 410 3 5 . 64

2 .380 2 331 37 o 76

2.321 1 420 38.77

2.265 1 421 39.77

2.214 4 332 40.72

2.119 24 422 42 . 63

2 o076 3 43 0 43.57

2.037 31 510 44.44

1„997 4 511 45.38

lo927 7 520 47. 11

1.895 1 521 47 . 97

1.806 5 522 50 .48

lo 779 3 530 51.30

lo706 2 610 53 .68

1.6840 19 611 54.44

1. 6413 8 620 5 5 . 98

1.6208 6 621 56.75

1.6017 8 541 57.49

1 . 5476 3 63 0 59.70

1.5304 6 631 60.44

1 .4978 3 444 61. 90

1.4829 3 63 2 62.59

1.4680 3 710 63 .30

1.4538 1 711 63 .99

1.4397 1 640 64 . 69

1.4260 2 720 65.39

1„4126 5 721 66.09

1.3874 2 642 67 .45

1.3748 1 722 68. 15

1,3 631 2 730 68.82

45
Rubidium Cadmium Sulfate, Rb^Cd^fSO^)^ (cubic) - continued

Internal standard Ag, a == 4.08641 A

CuKc[j A= 1.54056 A; temp. 25 "C

d (A) 7 hkl 26(^) 1.3514 2 731 69.50

1.3291 1 650 70.84

1.3182 3 732 71.51

1.2971 1 800 72.86

1.2877 2 810 73 .48

1.2779 1 811 74.14

1.2684 2 733 74 .79

1 . 2598 <1 820 75.43

1 . 24 99 1 821 76.09

1.2409 1 653 76.74

1.2236 4 822 78.03

1. 2148 1 830 78.70

1. 2068 5 831 79.33

1 . lyyu 2 751 79.95

1. 1827 1 83 2 81.28

1.1754 3 752 81.89

1.1534 1 841 83 . 80

1.1465 <1 910 84 .4 2 1 . ± J y D 1 911 85.06

1.1261 1 920 86.32

1.1196 2 921 86. 94

1.1068 1 664 88 . 21

1.1003 2 922 88.86

1 . U y4

J

3 930 89.48

1.0882 1 931 90. 12

1.0767 1 852 91.35

1.0706 1 932 92.02

1.0596 1 844 93 .26

1 . 0541 <1 940 93.90

1.0486 ± 941 94 . 54

1.0434 1 933 95. 16

1.0331 2 10 • I- 0 96,42

1.0278 1 10 - 1- 1 97.09

1.0179 1 10-2- 0 98.35

1.0130 1 10.2' 1 99.00

1.0083 1 950 99.62

References

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

Zemann,A. and J. Zemann (1957). Die Kristallstruktur vom LangbeinitjKgMgs (804)3 i Acta Cryst. 10, 409-413.

46
Rubidium Calcium Chloride, RbCaCI (orthorhombic)

Sample

The material was made by melting a stoichiometric mixture of RbCl and CaClg

.

The sample was very hygroscopic.

Color

Colorless

Optical data

Very low birefringence, 1.576, polysynthetic twinning was noted.

Structure

Orthorhombic, distorted perovskite, Pnma

(62), Z=4, by analogy with NaZnFg

.

Lattice constants

NBS,

sample at 25 °C

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

7.541

±.001

10.667

±.001

7.469

±.001

Density

(calculated) 2.564 g/cm^ at 25° C.

Internal standard W, a = 3.16516 A

CuKoj \ = 1.54056 A; temp. 25 °C

d(A) I hkl 26(0)

4.7 51 5 111 18.66

3 .765 85 200, 121 23 .61

3 .740 25 002 23 .77

3.557 3 210 25.01

3 .366 6 201 26.46

3 .351 7 102 26.58

3 .208 12 031, 211 27 .79

3 .194 11 112 27.91

3 .077 45 220 28.99

3 .059 45 022 29.17

2.952 7 131 30.25

2.846 9 221 31.41

2.83 7 13 122 31.51

2.667 65 040 33 .58

2.653 100 202 33.75

Internal standard W, a = 3.16516 A

CuKa, X = 1.54056 A; temp. 25 °C

d(A) I hkl

^ • D OC5 D J 'I • 0 J 2.577 7 212 34.79

2.443 5 231 36.76

2.438 4 13 2 3 6.84

2.382 3 141,301 37.73

O "3 O £^ Z .J ZO Q •3 11 J J- X J 0 0 DO

2.3 07 3 113 39.01

2. 174 30 321 41.50

2. 163 45 123 41.73

2 .086 3 142,302 43.34

J zU J 41 J . D Z 2 .052 3 051 44 . 10

2.039 2 033 , 213 44 ,39

1.978 4 151,331 4 5.83

1.882 35 242 48.33

-L • OO

D

0 004 48.75

1,827 1 401 49.86

1.812 2 104 50.32

1.800 4 152,332 50.68

1.745 1 313 52.40

1 "7 Q n X o / J 'J Z 52 . 88

1.686 8 161 54.3 8 1.683 7 402 54.47

1.663 2 252,412 55.20

1.615 2 134 56.98

1 „ bU D

A U DZ f 4 Z Z 1.585 4 153,333 58.16

1.539 3 440 60.05

1.529 3 044 60. 50

1.521 4 432 60.86

1 .465 z

c: 1 1 1 '7 1 ATD J A'^ . 3 1.447 2 423 64.31

1.4429 2 3 24 64 .53

1.4235 4 442 65.52

1.4208 4 163 65.66

1.4133 6 270, 125,+ 66.05

1.3865 <1 172,512 67 . 50

1.3646 2 531 68.73

1.3333 2 080 70.58

1.2569 5 280, 600 75.59

1.2539 5 363 , 523 7 5.80

1.2482 4 325, 610 76.21

1.1917 3 282, 602 80.54

1.1878 3 444 80.86

1.1310 2 290, 165 85.85

47
Rubidium Calcium Sulfate, Rb2Ca2(SO^)2 (cubic)

Sample

The material was prepared by melting a 1:2 mixture of RbgSO^ and CaSO^ . This was followed by quenching in air, grinding, and then annealing at 650 °C for

several days

.

Color

Colorless

Optical data

Isotropic, N=1.520

Structure

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

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

and Zemann, [1957]

.

Lattice constants

a(A)

Gattow and Zemann [1958] 10.57

NBS, sample at 2 5 °C - 10.5687

±.0002

Density

(calculated) 3.034 g/cm^ at 25° C.

Reference intensity

I/I 4.6

References

Gattow, G. and J. Zemann (1958). Uber Doppelsulfate vom Langbeinit-Typ, Ag b| "^^

(504)3, Z.Anorg. Allgem. Chem. 293, 233-

240.

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

,

Acta Cryst. 10, 409-413.

0 Internal standard Ag, a = 4.08641 A

CuK 3i A= 1.54056 A; temp. 25 "C

d (A) r1 UK I

6.09 A 1-4, 111J- ^A • OH

4 .726 2 210 18. 76

4.312 6 211 20. 58

3.734 c:D z z u Z J . 0 X

3 .519 3J Z Z X Z O . Z 1/

3 .340 1 no 0 XL/ z 0 . 0 / 3.185 11 311 27.99

2 .928 12 320 30. 50

2 . 82

1

A ^ J Z X J X . D ^ 2.641 Z Ann J J . ^ X

2 . 564

2.424 4 331 37,05

2 .364 1 420 38.03

2.306 -J 4T 9Z X1 J -? w J 2.252 7 J J Z 40 . 00

2.157 /I 9 9 X 8 0 D 2.113 J U /I 9 7 R

2 .073 20 510 43 .63

2.033 1 511 44.52

1 . 963 5 520 46. 22

1 . 929 1 521 47 . 06

1 . 840 3 522 M ;? . _j X 1 . 813 1 530 50.28

1 . 787 • 1 531 51.06

1.760 1 600 51 . 90

1. 738 2 610 "^9 ft?

1.714 1 o ±z oil D J • 4 Z 1.6710 5 620 54 .90

1.6502 5 621 55.65

1.6311 AH 341 _) 0 . J 0 1.6120 1

J_

c; "3 "3 D J J

1.5931 1 coo r -7 Q 0 1. 5752 4 630 58.55

1. 5580 4 631 59.26

T cr 0 c: 1 1 . D Z D ± 2 444 60.67

1. 5096 2 632 61.36

1.4943 1 710 62.06

1.4799 1 711 62.73

1.4651 1 640 63 .44

1.4516 1 720 64.10

1.43 80 4 721 64 .78

48
Rubidium Calcium Sulfate, Rb^Ca^CSO^)^ (cubic) - continued

o Internal standard Ag, a = 4.08641 A

CuKai A= 1.54056 A; temp. 25 "C

o a (A) 7 nkl 26(°) 1.4122 2 64 2 66.11

X • J y ^ / X 7/ 9 9 Z Z bO • / O

X

1

. T Q7 Q J o / 1 7 "3 n A7b /

/I 9 . ^ Z

Z 7 9 1/ J X bo . X X X , J D J X

1i A c: O O _) u a o

1.3421 2 732 70 .05

1 "3911 X • J <i X X <^ J. ROD / X . J J X • J XU D X O X ^ 7 1 QQ

± • 0 U X VJ \ O X X 7 2.61

X ^ !? X ^ \ 7 7 3.25

1.2820 1 820 73 .86

1 9 7 9/1 9 OZ X 74 R

1

1 9 T "5 X , Z O J J

1X 03 J 7/ D . X4Id

X1. Z^i OA 822 76.41

X • Z J / U

1X O J u 7 7.03

1.2288 2 831 77 . 64

1 9 9 0 9 X • Z Z U J J. 7 1=; 1 / 9 X 7R/ o . z9Ro

X • ZUfl- /

1± R9O J z9 7q 4Q

X • X^DO J. 7/ 9

c Z9 80 . 14

1 , J. / X X OD J OZ . vjw

1. 1601 1 911 83.21

1 1 tr T T L , X D J J

1X Oft z9 O O O X

1 '\ A 1 . 14DD X Qy 9Z OU Rid O'i . id Z9

T 1 O Q "7 X Q 9 1 y z X OD • Uft

1 1 o "7 n 1 bb'^ Ri^ Ob 9 T . z J

1. 1202 2 922 86.89

1 1 1 yi n 1 . li4U Z Q 9 O y J u R7 A Q

1 1 n on 1 . lUoU X Q T 1 y J X RROO • OQw -?

1 n Q Q 1 . Uy DO X QO 9 Z9 RQ 9 9 1.0900 1 932 89 .93

1.0732 1 940 91.74

1.0674 1 941 92 .38

1.0624 1 933 92.94

1.0568 1 10- 0-0 93 . 58

1.0516 1 10- 0-1 94. 19

1.0466 1 10- 1-

1

94 . 78

1.03 64 1 10-2-0 96.01

1.0316 1 10-2-1 96. 61

1.0267 1 950 97.22

49
Rubidium IVlagnesium Sulfate, Rb^MglSO^)^ (cubic)

Sample

The sample was prepared by melting a stoichiometric mixture of Rb2S04 and

MgS04-7H20. The melt was cooled quickly

and annealed at 800 °C for 18 hours.

Color

Colorless

Optical data. Isotropic, N=1.556

Structure

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

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

and Zemann, [1957].

Lattice constants

a(A)

Gattow and Zemann [1958] 10,005

NBS, sample at 25 °C 10.0051

±.0003

Density

(calculated) 3.367 g/cm^ at 25° C.

Reference intensity

I/I 3.3

References

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

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

,

Acta Cryst. 10, 409-413.

0 Internal standard W, a = 3.16516 A

CuKoi X- 1.54056 A; temp. 25 °C

0 d (A) / hkl

5.76 6 Tin 111 15.35

4 .47 7 210 19 . 85

4.086 6 211 21.73

3.537 5 220 25 . 16

3.336 5 221 26.70

3 . 162 100 3 10 28.20

3 .015 22 311 29.50

2 . 890 3 222 30.92

2 .112 25 320 32.27

2 . 573 4

1

321 33.50

2 .500 2 400 3 5.89

2 .424 24 410 37 .05

2.356 2 411 38. 15

2 . 294 10 331 39 . 24

2.237 4 420 40.29

2 . 184 8 421 41 . 3 1

2 . 133 9 332 42.3 3 2 . 043 10 422 44 .30

2.001 2 430 45 . 27

1 . 951 19 510 45.25

1.925 2 511 47 . 15

1.857 7 520 49.00

1.827 2 521 49.88

1.741 5 522 52.52

1 . 715 2 530 53 . 34

1.691 2 531 54 . 18

1.558 2 600 55.01

1. 645 5 510 55.84

1 . 523 15 511 55 . 55

1 . 582 4 520 58.25

1. 553 10 521 59.05

1 . 544 7 541 59 . 85

1.526 3 533 60.52

1.508 2 622 51.40

1.492 8 530 52 . 17

1.475 5 531 62.96

1.444 4 444 54.50

1.429 3 53 2 55.24

1.415 2 710 65.97

1.400 2 711 65.74

50
Rubidium IVIagnesiuni Sulfate, Rb Mg (SO I (cubic) - continued

Internal standard W, a = 3.16516 A

CuKo 1 A = 1.54056 A; temp. 25

o / hkl

1 . 387 1 540

1.374 2 720 68. 21

1.3613 6 721 68. 92

1, 3 3 66 3 642 70.38

1.3250 2 722 71.09

1. 3136 J 730 7 1 . 80

1.3025 4 731 72.51

1. 2807 3 650 73 .95

1.2705 4 732 74 . 64

1 . 2413 3 810 76.71

1. 2313 z oil oil 77.45

1.2224 1 733 78. 12

1. 2137 2 820 78.79

1 .2049 3 821 79.48

1 . 1956 2 653 80 . 22

1 . 1790 3 822 81 . 59

1.1709 1 830 82.26

1. 1630 4 831 82.95

1. 1551 3 751 83 . 65

1 . 1473 1 662 84 . 33

1. 1327 z 7 52 85 . 69

1.1117 2 841 87 . 72

1.1049 1 910 88.40

1. 0982 2 911 89 . 08

1. 0915 2 842 89 . 7 7

1 . 0853 i 920 90 . 43

1.0788 2 921 91. 13 1.0666 2 664 92.47

1.0606 3 922 93. 15

1 . 0548 2 930 :? J • o z

1.0491 1 931 94.49

1,0376 1 852 95.87

1,0321 2 932 96.55

1,0161 2 940 98. 59

1.0108 3 941 99. 29

1.0057 1 933 99.98

51
Rubidium Manganese Sulfate, Rb^lVln2(SO^)2 (cubic)

Sample

The sample was prepared at NBS by melting an equimolar mixture of Rbs SO4 and

MnS04 .

Major impurities

0.01 -0.1 % each: Ag, Al, Cu, Na, and Sr

0.1 -1.0 % each: Cs

Color

Colorless

Optical data

Isotropic, N=1.590

Structure

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

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

and Zemann [1957]

«

Lattice constants

a (A)

Gattow and Zemann [1958] 10.218

±.004

NBS, sample at 25 °C 10.2147

±.0001

Density

(calculated) 3.546 g/cm^ at 25° C.

Reference intensity

References

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

Zemann, A« and J. Zemann (1957). Die Kristallstruktur vom Langbeinit,K2Mgs (SO4 )3 , Acta Cryst. 10, 409-413.

0 Internal standard W, a = 3.16516 A

CuKoi A = 1.54056 A; temp. 25 °C

d (A) / hkl 20 (^)

5.901 2 111 15.00

D ^911JL 9 1 9 Q

3 .613 6 220 24 .62

3 .405 2 221 26.15

3 .230 100 310 27 . 59

3 .081 17 311 28.96

^ . _J z9 z9 z7 TO 97

2.833 3 320 31.55

2.731 50 321 32 .76

2.5 54 2 400 35.11

2 .479 12 410 36.21

A J? J? 1-L 00.0/

2.284 2 420 39.41

2 . 228 3 421 40 .45

2 . 179 7 332 41 „40

2 .086 15 422 43 .34

2 . 04 3

0 J 2.004 22 510 45.21

1.967 2 511 46.11

1.898 7 520 47.89

1.866 2 521 48. 76

-L . OU D X A A C\ Z)U . 3> Z 1.778 5 522 51.33

1. 752 2 530 52 . 16

1.727 2 531 52 . 99

1.703 1 600 53 .79

X , 0 / A oxu 1.658 15 611 55.37

1.615 5 620 56.96

1. 595 7 621 57.74

1.576 6 541 58. 50

J- . D J / z coo D J j by . zy 1.540 2 622 60.02

1. 523 6 63 0 60.76

1. 506 5 631 61.52

1.474 3 444 62 .99

1.459 3 63 2 63 .72

1.445 2 710 64 .43

1.431 1 711 65 . 15

1.417 2 640 65 .85

1.403 2 720 66. 60

1.390 6 721 67 .30

1.365 3 64 2 68.71

1.353 2 722 69.43

1.341 2 730 70.13

I/I
Rubidium Manganese Sulfate, Rbjln (SO ) (cubic) - continued

Internal standard W, a = 3.16516 A

CuKa, \ - 1.54056 A; temp. 25 °C

o d (A) / hkl 2e(°)

1 .3297 3 731 70 . 80

lo3080 2 650 72 . 16

1.2973 2 732 72 .85

1.2771 1 800 74 . 19

1 .2670 2 810 74 . 88

1.2572 2 811 75.57

1.2477 2 733 76.25

1. 2389 1 820 76.89

1.2297 2 821 11 .SI

1 . 2208 2 653 78 . 24

1 . 2040 2 822 79.55

1, 1954 1 830 80.24

1.1875 4 831 80.88

1 . 1793 2 751 81 . 56

1 . 1642 1 83 2 82 . 85

1 . 1563 2 7 52 83 . 54

1.1352 2 841 85.46

1. 1278 1 910 86.15

1 . 1211 2 911 86 . 80

1 . 1143 2 84 2 87 . 46

1.1081 2 920 88 . 08

1.1013 3 921 88.76

1.0891 4 664 90 .03

1.0826 4 922 90 . 72

1.0766 2 930 91.36

1.0708 2 931 92 . 00

1.0592 1 852 93 .31

1.0536 3 93 2 93 .96

1.0374 2 940 95 . 89

1.0319 2 941 96. 57

1.0267 1 933 97.22

1.0216 2 10-0-0 97.88

1.0166 2 10- 1-0 98.53

1.0116 <1 10-1-1 99. 19

1.0017 1 10-2-0 100 . 53

0 .9969 2 10-2-1 101 . 19

. 9923 3 950 101 . 84

.9873 1 951 102.55

.9784 2 lO-S-O 103 .87

.9738 2 10 = 3 • 1 104 . 54

.9608 1 10-3-2 106.58

.9568 2 871 107.23

.9525 1 953 107.93

.9485 2 10 •4-0 108.61

.9445 3 10-4-1 109.28

Plus 15 lines to 0.83 69

53
Rubidium Strontium Chloride, RbSrCI, (orthortiombic)

Sample

The sample was prepared by fusion of

RbCl and SrCls . The material was hygroscopic .

Color

Colorless

Optical data

Very low birefringence, 1^1 . 550 ; polysynthetic twinning.

Structure

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

perovskite, by analogy with RbCaCls and

other ABX3 compounds.

Lattica constants

NBS, sample

at 25 °C

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

7.924

+ .001

10. 973

±.002

7.631

±.001

Density

(calculated) 2.797 g/cm^ at 25° C.

Internal standard Ag, a = 4,08641 A

CuKai A= 1.54056 A; temp. 25 °C

d {A) / hkl

5.49 11 101,020 16. 14

4 . 91 10 Tin ill lb . Uo

3 .962 30 200 22 .42

3 .885 100 121 22.87

3 .818 35 002 23 . 28

3 . 521 4 201 25. 27

3 .43 5 6 102 25 . 92

3 .350 8 211 26.59

3.296 10 031 27.03

3 .282 12 112 27.15

3.211 7 220 27 . 76

3 . 134 6 022 2o . 46

3.043 12 131 29.33

2.960 11 221 3 0,17

2.910 9 122 30. 70

2 .744 80 040 3 2,60

2 . 686 10 230 33,33

2.666 10 212 33,59

2.534 4 231 3 5,40

2 .497 11 301 3 5,94

2.455 12 222, 141 36.57

2 .435 15 3 11 3 6,89

2.273 20 321 39,62

2.256 20 240 39.92

2.227 25 042 40,48

2.217 40 123 40, 67

2 . 141 4 203 42 , 17

2. 109 3 051 42,84

2.062 6 331 43 ,88

1.980 9 400 45.78

1.941 20 242 46.75

1.907 11 004 47.65

1.863 6 420, 251 48.85

1.848 7 233,341 49.28

1.758 4 402 51.96

1. 737 12 323,412 52 . 65

1.715 5 252 53 .37

54
Rubidium Zinc Sulfate Hexahydrate, Rb^ZnCSO^)^ -GH^O (monoclinic)

Sample

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

solution of RbgSOA and ZnSO^

.

Color

Colorless

Optical data

Biaxial (+) %=1.483, Np=1.489, Ny=1.497

2V is large.

Structure

Monoclinic, P2i /a (14), Z = 2. Rb3Zn(S04 )3 'eHsO is a "Tutton Salt"[Tutton, 1893] . The structure of a "Tutton

Salt", (3SH4 )2Mg(S04 )§ -eHgO was determined by Margulis and Templeton, [1962]

.

Lattice constants

NBS

sample

at 25°C

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

9.185

±.001

12.450

±.002

6. 242

±.001

105°54.6'

±.5'

Density

(calculated) 2.596 g/cm^ at 25° C.

Reference intensity

Internal standard Ag, a = 4.08641 A

CuKai A= 1.54056 A; temp. 25 °C

T

I ^' { ) 7.20 6 110 12.28

6.23 •5 0 020 XH* 1 A . Z90

6. 00 2 001 1 A 1

A

5.23 5 111

5 . 084 4 120 1 7 A."^

4.416 11 200 20.09

4.318 20 091 ^ Z X 90 s 4 . 176 90 111 21.25

4 . 139 100 201 21 . 45

3.754 95 130 Z9?-J . ftR u 0

3 .607 8 121, 220 24.66

3 .411 3 031 26.10

3.367 X J X 9fi A^i 3 . 170 z90^ 901 z9ft0 • xo1 ? 3 . 114 z9 S 040 z9 ft0 . fiA Dt3.070 25 211 29.06

3.021 55 112 230 29 . 54

2.933 5 23 1 , 140 TO A R

. -/ J JTlX X1 TO 7 R 2 . 87 6 z90w Z909VJ z -JT X1 » 07u /

2.868 20 310 31.16

z . z z90u Z9 Z91X JT X1 fift . 00

2 . 801 Q Z919X ^

2 . 785 15 T99 X Z <1 3 2.11

7 7 ft? A 041 JT z9 T ft . 0 0

2.738 1 I41 32.68

Z . 0 17 >

JT Z9 X1 JT JT 9 T . z 0

9^ . fiPi9 v_> u ^ z9 0T z90w T T fiA Z . U -L J. 'x z9 z9 z9 ? A T 1 7 X** lAlX , Z*rr 9A0 T R 9 9

2.518 5 231 35.63

2.491 9 132,241 36,03

2.424 40 331,122 37.05

2.400 4 330 37.44

2.300 10 051 3 9.14

2.293 10 322 39.25

2.248 6 411 40.07

2.237 6 321 40.29

2.221 20 132, 241 40 .58

2.217 7 202 40.67

55
Rubidium Zinc Sulfate Hexahydrate, Rb^ZnCSOJ, GH^O (monoclinic) - continued

Internal standard Ag, a = 4.08641 A

CuKai X= 1.54056 A; temp. 25 °C

d (A) / hkl 2e(°)

2.182 3 212 41.35

2 . 168 9 250 41. 62

2.160 8 042 41.78

2.134 6 251 42.32

2.112 11 242 42,78

2.081 10 420 43 .46

2.076 6 33 1, 060 43 . 56

2.070 3 402 43 .69

2.045 4 203 44.26

2.020 3 160,213 44.84

2.001 9 431,003 45.28

1.962 5 061 46. 23

1.958 5 251 46.34

lc934 3 342 46.95

1.916 8 052 47.42

1.911 4 401 47.55

1. 899 9 341 47 . 85

1. 896 6 313 47.95

1.857 10 133 49.00

1.854 5 261 49.09

1.843 2 233 49.66

1. 817 3 511 50 . 16

1.801 8 440 50.65

1.784 2 322 51.17

1.769 3 123 51.63

1.762 2 521 51.86

1. 749 5 510 52,27

1.735 2 261,431 52.73

1.727 4 351,162 52.98

1.710 2 243 53.56

1.699 5 171,332,+ 53 .93

1.686 5 133 54.3 7 1.682 3 043,262,4- 54.50

1.675 3 423 54.77

1.650 6 171,270 55.66

1.633 1 343,271 56.28

1.625 2 530 56.60

1.6091 5 53 2 57.20

1.5979 2 342 57.64

References

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

.

Crystal structure and hydrogen bonding

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

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

the atomic weight of contained metals

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

the potassium, rubidium and cesium salts

of the monoclinic series of double sulphates R2M(S04 )2 •6H20, J. Chem. Soc. 63,

337-423.

56
Rubidium Zinc Fluoride, RbZnF (cubic)

Sample

The sample was prepared at NBS by adding

a solution of ZnClg to one of RbF in HF.

The precipitate was washed in water and

alcohol

.

Major impurities

0.01 -0.1 % each: Al,Ca,Cr,Cu,Fe, and Pt

0.1 -1.0 % each: Ba and Mg

Color

Colorless

Optical data

Isotropic, N=1.508

Structure Cubic, Pm3m (221) , Z=l. Perovskite-type

.

Various distortions of the perovskite

structure have been reported as shown in

the lattice constant table. The NBS pattern was indexed with the smaller cubic

cell; however diffraction peaks were not

sharp which may indicate that there was

a slight degree of distortion.

o Internal standard W, a - 3.16516 A

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

d(A) I nkl 26(°)

4 .13 <1 100 21.52

2.914 100 X1 X1 nu J U . DO

2 .380 17 111 31 ,11

2.062 53 200 43 . 88

1.6829 3 8 211 ^4 A9.

1.4574 25 220 63 .81

1.3033 13 3 10 7 2.46

1.2427 3 311 76.61

1. 1899 6 222 80.68

1.1014 12 321 88.75

1.0307 2 400 96.76

0.9717 6 330 104.89

.945 7 1 331 109.08

.9217 6 420 113 .39

.8788 3 332 122.44

o8413 4 422 132.58

.8084 7 510 144.69

Lattice constants

Ludekens and Welch [1952]

Klasens et al. [1953]

Schmitz-DuMont and

Bornefeld [1956]

Crocket and Haendler

[1960]

NBS, sample at 25 °C

a(A) C(A)

8.71* 8.03*

4 . 10**

8.25*

4.116

4 . 1215

±.0001

*from kX

**pseudocubic

Density

(calculated) 4.929 g/cm^ at 25° C.

Reference intensity

I/I' ^ = 5.6 corundum

Additional patterns

1. PDF card 12-0039

Bornefeld]

[Schmitz-DuMont and

References

Crocket, D.S. andH.M. Haendler ( 1960) , Synthesis of fluorometallates in methanol.

Some structure relationships, J.Am.Chem.

Soc, 82,4158-4162.

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

(1953). The manganese emission in ABF3

compounds. Philips Res. Rept . 8,441-4 51.

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

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

Schmitz-DuMont ,0 . and H. Bornefeld (1956).

Die Systemreihe Alkalifluorid/Zinkfluorid, Z .Anorg.Ai:.gem.Chem. , 287, 120-137 .

57
Scandium Silicate (thortveititel, Sc Si 0 (monoclinic)

Sample

The sample of chortveitite was synthesized hydrothermally by Jun Ito. A stoichiometric mixture of ScgOg and SiOs was heated to 700 °C at a pressure of 2 kilobars for 20 hours.

Additional patterns

1. PDF card 15-383 [Sakurai et al. 1952]

2. PDF card 15-798 [Toporov et al. 1962]

3. PDF card 19-1125 [Home, 1966]

4. Sabina and Traill, [1960]

5. Sakurai et al. [1962] 2nd pattern

Color

Yellowish white

Optical data

Birefringent, N(i = 1.745, Ny = 1.760

Structure

Monoclinic, C2/m (12), Z=2 [Gossner and

Mussgnug, 1929] . Structure determined by

[Zachariasen, 1930]

Density

(calculated) 3.394 g/cm^ at 25° C.

References

Gossner, B. and F. Mussgnug (1929). Beitrag

zur Kenntnis des Thortveitites , Centr.

Mineral., Geol. A, 1-5.

Horne, J .E.T. (1966) . X-ray diffraction data

for thortveitite. Bull. Geol. Surv . Gt.

Brit. No. 25, 97-99.

Sabina, A. P. and R.J.Traill (1960). Catalog

of X-ray Diffraction Patterns and Specimen Mounts on File at the Geol. Surv. of

Canada, Geol. Surv. Paper 60-4, 104.

Sakurai , K. , K.Nagashima , and A.Kato (1962).

Thortveitite from Kobe,Omiya, Kyoto, Japan, Bull.Chem.Soc . Japan 35, 1776-1779.

Toporov, N. A. and V. A. Vasil 'eva (1962).

Equilibrium diagram of the scandium ox- ide-silica binary system, Russ .J .Inorg.

Chem. 7, 1001-1005.

Zachariasen, W. H.(1930). The structure of

thortveitite, ScgSigO, , Z.Krist.73, 1-6.

Lattice constants

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

Gossner et al. [1929]** *6.57 8.60- 4.75 103° 8'

Horne [1966]** 6.65 8.62 4.68 102°12'

±.01 ±.01 ±.01 ± 30 ' NBS, sample at 25 °C 6.508 8.506 4.677 102°43 ' ±.001 ±.001 ±.001 ±1'

*as published

'**natural mineral

58
Scandium Silicate (thortveitite'), Sc Si 0 (monoclinic) - continued

Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

d(A) I hkl 29(0)

5.09 15 110 11 .AO

4.57 7 001 19.41

4.257 3 020 20.85

3 .131 I 1 nn J 111 28.48

3.114 J I 021 28o64

2.926 47 201 30.53

2.588 15 130 34.63

2.543 13 220 35.26

2.373 3 201 37 .89

2.279 2 002 39.50

2.236 2 112 40.29

2.169 18 131 41.60

2.126 3 040 42.48

2.084 10 202 43 .39

2.073 8 221 43 .62

2.043 16 311 44.29

2.010 1 022 45.06

1.957 1 112 46.35

1.927 5 041 47.12

1.870 14 222 48.64

1.794 2 13 2 50.85

1.737 3 311 52.62

1.720 4 241,312 53 .21

1.696 7 330 54.01

1.690 10 331 54.22

1.685 9 202 54.40

1.640 19 132 56.02

1.587 5 400 58.08

1.519 6 151 60.96

1.507 9 203 61.49

1.493 6 332 62.14

1.489 5 242 62.32

1.462 2 402 63 .59

1.418 7 060 65.83

1.391 3 113 67.24

1.366 7 133 68.64

1.335 3 421 70.46

1.323 5 351 71.20

59
Selenium Oxide (selenolite) SeO (tetragonal) (revised)

Sample

A sample of SeOg from the Mallinckrodt

Chemical Works was dried at 220 °C. The

material was hygroscopic and the patterns were made with the sample enclosed

in a dry mount

Color

Colorless

Structure

Tetragonal, P4/mbc (135), Z=8, structure

determined by McCu Hough [1937].

Lattice constants

a(A) c(A)

McCul lough [1937]8.370 5 .061

Swanson and Tatge [1953]8.35 5.08

NBS, sample at 25 °C 8.3 63 5 5,0635

±.0001 ±.0002

Density

(calculated) 4.161 g/cm^ at 25° C.

Reference intensity

^'^^ corundum ~ 2.6

Additional patterns

1. PDF card 4-429 [Swanson and Tatge, 1953]

References

McCullough, J.D, (1937). The crystal structure of selenium dioxide, J. Am. Chem.

Soc. 59, 789-794.

Swanson, H.E. and E. Tatge (1953) . Standard X-ray Diffraction Powder Patterns,

Natl. Bur. Std. U. S . Circ . 53 9 . Vol . I , 53-54.

Internal standard W, a = 3.16516 A

CuKci 1.54056 A; temp. 25 °C

d (A)

5.909

4. 180

3 .742

3 .227

3.008

2.644

2.531

2.345

2 .327

2 ,321

2 . 167

2.110

2 .092

2.029

1.972

1.933

1.883

1. 870

1. 829

1, 754

1.710

1.673

1.640

1.589

1.566

1. 5599

1.5528

1.5387

1. 5041

1.4850

1.4784

1.4340

1.4225

1.3956

1.3 800

1. 3748

1.3268

1.3237

1.313 5 1.3064

12

55

60

55

100

9 25

10

10

10

11

6

5 <1

2

18

14

5 14

10

11

1

2

1

5

8

11

3 <1

1

1

1

26

hkl

110

200

210

201

211

310

002

311

112

320

202

321

400

410

330

401

411

420

312

421

322

43 0 510

431

203

511

520

213

422

521

440

530

313

432

531

610

611

522

403

540

26(°)

14.98

21.24

23 .76

27.62

29. 67

33 , 87

3 5.43

38.36

38.66

38.77

41.65

42.83

43.21

44. 63 45.98

46.98

48.30

48.65

49.82

52 .09

53,53

54. 83

56.03

58.00

58.94

59. 18

59.48

60.08

61.61

62,49

62.80

64, 98

65. 57

67,00

67.86

68.15

70.98

71.17

71.81

72.26

60
Selenium Oxide (selenolite) SeO (tetragonal) (revised) - continued

o Internal standard W, a = 3.16516 A

CuKa, A= 1.54056 A; temp. 25 °C

. d (A) 7 hkl 2e(°)

1 0Q7A z 'I- X J 7/ Z9 . RAO'J' 1. 2798 1 621 74.01

1.2768 3 442 74.21

1.2646 4 541 75.05

1.2528 2 423 75.88

J- . Z J-U o

c OJ X 7 Q DA

1.2083 7 612 79.21

1.1826 1 550 81. 29

1,1760 2 513 81.84

1.1608 2 542 83.15

X • XD J-O 1X 7 11 1.1112 2 324 87.77

1.0982 1 730 89.08

1.0929 2 533 89.63

1.0732 3 731 91. 74

X , u /uy z ddu Qy 1 QQ X , yy 1.0651 1 334 92.64

1.0546 <1 642 93 .84

1,0475 2 651 94.67

1.0375 1 740 95.88

J. , Uo J ± X 1.0238 <1 801 97.59

1.0162 <1 741 98. 58

1.0143 1 820 98,83

1.0027 2 633 100,38

.9945 1 821 101,52

.9862 1 652 102,72

.9687 1 713 105,35

,9611 1 831 106.54

,9598 1 742 106.75

.9550 <1 751 107 .53

.9457 1 315 109.07

.9415 1 822 109.79

.9351 1 840 110.92

.9314 3 614 111.59

O Internal standard W, a = 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

d (A) 7 hkl

- Z J D

"1 y xu X

1 Xj1 "5

, noUz .9204 2 733 113 . 62

.9113 1 405 115,40

.9089 2 544 115.88

.9073 2 760 116.20

1 X X O . CSZ) .8930 1 921 119, 22

.8815 1 930 121, 82

. 8772 1 842 122 , 83

. 8732 1 851 123 ,81

. 8684 < \ -/J X . yy .8643 <1 554 126,06

. 8539 1 762 128, 85

.8492 1 940 130, 20

.8466 <1 833 130.95

1 7 70 1 T 1

"3 ,8374 1 941 133 .80

,8325 1 932 135.42

,8251 2 861 137.98

.8176 1 654 140 . 84

.8095 2 10-2-1 144.17

.8051 1 942 146.18

.8024 2 744 147.45

,8021 2 951 147. 60

,8011 2 10-3-0 148. 10

,7991 1 7 63 149.15

61
Sodium Dichromate Dihydrate, Na^Cr^O^ -iwp (monoclinic)

Sample

The sample was recrystallized from a water solution of reagent grade material

from J.T.Baker Chemical Co.,Phillipsburg,

N.J.

Color

Unground: deep orange

Ground: vivid orange

Optical data

Biaxial (+) Na=1.660, N3=1.698, Ny=1.743

2V s; 90 °

Structure

Monoclinic, P2i /m (11), Z=4, [Campbell,

1956]

Lattice constants

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

Campbell

[1956] 12.6 10.5 6.05 94° 54'

NBS,

sample

at 25°C 12 . 740 10.778 6. 132 95° 7' ±.001 + .001 ±.001 ±1'

Density

(calculated) 2.360 g/cm^ at 25° C.

Reference intensity

I/I = 0.8

o Internal standard W, a = 3.16516 A

CuKcj X= 1.54056 A; temp. 25 °C

o

r

1

8.20 5 110 10.78

6.34 5 200 13 . 95

5.70 20 101 15 . 54

5 .47 2 5 210 16. 19

5 . 40 80 020 16 .40

5.31 20 101,011 16.69

5 .041 20 111 17 . 58

4.957 10 120 17 . 88

A .112 20 111 18 . 58

4 . 607 10 201 19 . 25

4.239 40 211 20.94

4. 105 10 220 21 . 63

4.042 10 021 21 . 97

3 . 924 85 211, I2I 22 . 64

3 . 786 25 121 23 .48

3.632 5 301 24.49

3 . 502 30 221 25 . 41

3 . 444 5 311 25.85

3.321 20 221 26 . 82

3 . 175 20 400 28.08

3.041 100 410,131 29.35

3 . 013 15 3 21 29 . 62

2 . 975 10 J. J j- 30 . 00

2.937 5 012 30 .41

2.927 10 401 30 . 52

2.911 25 102 30.69

2.852 10 •? n 9 J J- . 0 2 . 834 40 5t^ 0 j-1 -3 -L . J*i 2 . 821 30 411 3 1 . 59

2 . 812 40 J- X 1^ 3 1 . 80

2.760 10 212 32.41

2.735 25 231,420 32.72

2.716 10 401 32.95

2.696 20 040 33.20

2.642 3 122 33 .90

2.63 5 5 140,411 34.00

2.589 10 302 34.62

2.582 10 212 . 34.71

2.560 5 122 35.02

2.516 5 312 35.65

62
Sodium Dichromate Dihydrate, Na^Cr^O^ -iwp (monoclinic) - continued

Internal standard W, a = 3.16516 A

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

d (A) I hkl 26(°)

2.471 5 510 36.32

2 .447 J J J X

O £1 C Q

2.438 cD

T/i 1 Xft ± Jo. o-y 2.428 cD z J. J / . uu 2.403 cD

1/11

2.3 84 5 222 37.70

c DLL o o n "7 2.332 J TOO J z z

O Q C "7 J o . b / 2.320 Z J

O Q "7 Q

2.305 Z

0 Q n c

J y . Ub

2.271 10 340, 241 39. 66

2 . 263 [T -> 1 "3 O lO Z

n Q on 2.233 J O T o J

/in T c;

2 .223 J

c: 1 1 /in c: c 2.209 J

R O 11/in D

1

4 U . ol

2.168 2 431 41.63

^ . J- X ^ b oUU 4 z . / Z 2.100 c3

o o o

J J 2

/I o n /I 2.095 cb col /I o 1 /\ 2.074 < i

/z 1 r\ con blU , b J U

/i o n fl J . bU

2.053 5 440 44 .07

9 DAI 3 250 A A O C 44.3b

2.017 3 Ibi 44 . y 1 2.009 3 531, 512 4 5.08

2.001 3

/I C 0 "7 b . z /

1.977 5 14 2 45.85

1 • 969 cD bzu 4 b . U b 1.959 Z Zfl Z , Z 1

J

yl 0 1 4 b . J ± 1.953 Z OCT z b ± ft b . 41 / 1.920 lU COT o c n _L b J 1 , 3 bU ,

41

/I "7/ . onJ U

1.914 10 611,441 47.47

1.907 15 123 47.65

1.902 15 303 47.77

1.871 10 502 48. 61

1.867 10 223 , 342 48.74

1.861 5 213,123 48.91

1.847 5 540 49.31

1.843 3 512 49,40

1.830 4 621 49.79

1.811 3 700,351 50.33

O Internal standard W, a = 3.16516 A

CuKa, \= 1.54056 A; temp. 25 °C

o

rl /A 1 TI UK I 1.800 5 541 50.66

1 . 796 5 060 50 . 80

1 . 783 5 342 , 701 51 . 20

1.775 5 532 51.43

1.763 3 413 51. 82

1.758 5 711,152 51.96

1.752 3 442 52.15

1.732 10 152 52.81

1.720 10 622, 252 53 .22

1.692 2 721 54. 17

1. 673 10 261, 233 54 .83

1.663 5 640, 503 55.20

1. 657 10 352 55.41

1.64 2 5 550, 513 5 5.94

Additional patterns

1. PDF card 1-0460 [Hanawalt et al.,1938]

References

Campbell, J. A. (1956). Note on the crystal

structure of sodium dichromate dihydrate

Acta Cryst. 9, 192.

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

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

457-512

.

03
Sodium Lanthanum Fluosilicate, (Na LaJ*(SiO,lF (hexagonal)

2 8 4 D 2

Sample

J. Ito prepared the sample by heating

lanthanum oxide and silicic acid with

excess NaF. The crystals were removed

from the molten NaF bath after several

days

*Exact analysis of percentages of Na and

La is not known.

Color

Colorless

Optical data

Uniaxial (-) Nc =1.838, Ne=1.816

Structure

Hexagonal, P63 (173), Z=l, closely analogous to hydroxyapatite [Bowen and Dickens, 1968]

Lattice constants

Ito [1968]

NBS, Sample at 25

a(A) c(A)

9.72

9.68

9.6890

±.0002

7.16

7.19

7 . 1805

±.0002

Density

(calculated) 4. 971''' g/cm^ at 25° C.

assuming Nag Lag (Si04

References

Bowen, J. S. and B. Dickens (1968). Private

communication.

Ito, J. (1968). Private communication.

0 Internal standard W, a = 3.16516 A

CuKcj X= 1.54056 A; temp. 25 °C

d (A) I hkl 20(°)

4 . 195 24 '~ir\r\

2. 1 . lb

4.013 25 111 22.13

3 .622 4 201 24.56

3 .594 32 002 24.7 5

3 .300 41 102 27.00

3 . 172 3

2 lU 2o.il

2.901 100 211 30. 80

2.883 70 112 30.99

2.798 28 300 31.96

2.727 3 202 32.81

2.378 2 212 37 . 80

2.328 9 310 3 8.64

2.296 3 221 39.20

2.207 4 302 40.85

2.146 15 113 42.08

2 . 098 7 4U0 4j . Uo

2.080 3 203 43.47

2.009 21 222 45.10

1.953 16 312 46.45

1.926 6 320 47,16

1 . 910 36 213 47 . 56

1.860 17 321 48.93

1.831 17 410 49.76

1.811 22 402 50.33

1.795 19 004 50.82

1. 774 2 411 51 . 47

1.697 1 322 53 .98

1.683 1 114 54.48

1.679 1 500 54.63

1.668 1 313 55.01

1.651 3 204 55.62

1.6314 2 412 56.35

1.5858 5 420 58.12

1.5755 7 331 58.54

1. 5626 10 214 59,07

1.5488 1 421 59.65

1.5206 8 502 60,87

1.5112 8 304 61.29

1.4997 8 323 61.81

1.4744 8 511 62.99

64
Sodium Lanthanum Fluosilicate, (Na„LaJ (SiOJ F (hexagonal)

2 8 4 6 2 continued

Internal standard W, a = 3.16516 A

I Internal standard W, a = 3.16516 A

CuKa, \= 1.54056 A; temp. 25 °C CuKa, X - 1.54056 A; temp. 25 °C

/ d(A) r1 UK I 1.4728 9 332 63 .07 1 , 1198 <1 216 86.92

1.4213 1 314 65.64 1,1115 2 7 10 87.74

1.3896 1 512 67 .33 1,0758 1 524 91.45

1.3768 2 115 68. 04 1 ,073 0 4 3 3 5,226 91.76

1.3732 2 601 68. 25 1 ,0644 4 425,316 92.72

1.3638 3 404 68.78 1 , 0619 2 712 93 ,00

1.3546 1 431 69.31 1,0489 1 800 94, 51

1.3431 2 520 69.99 1,0460 2 631 94 , 85

1.3389 3 333 70,24 1 , 0420 3 614 95,33

1.3207 5 521 71.36 1 , 03 93 5 515 , 405 95 , 66

1.3128 3 324 71,85 1 ,0290 3 542 96,93

1,3081 9 215 72.15 1,0250 1 720 97 . 44

1.3031 6 602 72.47 1,0141 3 63 2 98 , 85

1.2874 3 43 2 73 .49 1 , 0068 3 802 99 . 83

1.2817 10 414 73 .88 1 , 0040 5 444 100 , 21

1.2755 5 513 74.30 0 , 9968 1 534 101.20

1.2597 8 611 75.39 ,9949 1 43 5 10 1 . 47

1.2582 9 522 75 . 50 ,9811 2 525 103 . 47

1.2356 1 225 77 , 13 . 9759 5 217 104 . 24

1. 2261 1 504 77 , 84 , 9743 3 506 104.49

1.2112 4 440 78. 98 ,9688 1 550 105.33

1. 1985 1 530 79. 99 ,9670 D J J -LU D . D X

i 1.1967 2 006 80. 13 .9623 J-U D . J ^ 1.1954 3 43 3 80 , 24 .9613 J J O -LU 1 n D . DUCO

I 1.1888 3 424 80 . 77 ,9551 z9 D J- J , fl-Z D

j

1 1.1853 4 405, 106 81,06 ,9539 1 641 107.70

1.1824 1 531 81.30 ,9472 3 812 108.83

; 1.1718 2 523 82,20 ,9446 5 227 109,26

1.1635 1 620 82.91

1.1620 4 116 83 .04

, 1.1541 2 514 83 .74

! 1.1509 5 325, 206 84.02

1.1473 2 442 84.3 5 1.1369 4 532 85.30

1.1286 2 613 86.08

65
Sodium Neodymium Fluosilicate (Na2Nc^)*(SiO^)gF2 (hexagonal)

Sample source Ito prepared the sample by heating neo- dymium oxide and silicic acid with an excess of NaF. The crystals were removed

from the molten NaF bath after several

days

*Exact analysis of percentages of Na and

Nd is not known.

Color

Unground- moderate purplish blue

Ground- pale purplish blue

Optical data

Uniaxial (-) No=1.884, Ne=1.860

Structure

Hexagonal, P63 (173), Z=l. Closely analogous to hydroxyapatite . [Bowen and

Dickens, 1968]

Lattice constants

a(A) C(A)

Bowen and Dickens [1968]

9.51 7.02

Ito [1968] 9.55 7.03

NBS, sample at 25 °C 9.5411 7.0331

±.0001 ±.0002

Density

(calculated) 5.362 g/cm^ at 25° C. ^assuming NagNdg (Si04

Reference intensity

corundum ~ 3 • 2 -

References

Bowen, J. S. and B. Dickens (1968). Private

communication.

Ito, Jo (1968) . Private communication.

0 Internal standard W, a = 3.16516 A

CuKoi A, = 1.54056 A; temp. 25 °C

0 d (A) r/ 26(°)

4.769 3 110 18.59

4. 130 Z D Z X . D U

3 .948 X111J- X 9 9

3 .513 9 9 002

3 .235 A9 XID"?^ 97

3.122 33 210 28.57

2 . 855 1± nnu u ZX91 X1 '^1 J X # J

'3 nu 2.831 ^ 9 X119X z J X . DO

2.754 Z9 Q^ 0

'5 nouu "3 9 /d fi 2.677 Z 9Z 09L/ Z

2.336 2 212 38.51

2 . 293 Q "5 1 n J XU 9 Q 9 f;, J y . z 0 2.258 c 9 9 1 Z Z X 9 Q PQ

2.180 z

"3 11 J XX 4tX A 1 9 Q , J y 2.169 AH J U ^ ftX • ou

2. 105 12 113 42.94

2 .067 Ann A9 "7 7 2.039 Z zU9 mJ

A A AC\ 1.974 9 "5 Z J Z999Zi^ • y J 1 1.921 "3 19 J xz /I "7 9 Q 1

1.896 6 320 47.94

1 . 87 5 9 1

"5 Z X J AG c: 9 1.831 ± 0

"3 9 1 J Z X AO •7 •7 1.803 Aft XU1 n DU , J y p 1.781 /I n 9 D X1 9 • z 0 [

1.757 14 004 51.99

1.6690 1

J. •599 J z z

CiA on 1.6500 1X X Xft DD , 00

1.6177 0J ZU'i- DO • 0 / 1.6048 1X /I 1 9 c -7 0 "7 D / • 0 /

1.5614 4 420 59.12 - 1.5511 Q J J X oy .33

1.5322 Q0 214 dU . 3 D 1.5240 z 42X 60 .72

1.4960 XU 502 51 . 98

1.4820 7 304 62.63

1.4743 8 323 63.00

1.4518 6 511 64.09

1.4487 8 332 64 . 24

1.4291 2 413 65.23

1.3948 2 314

i 67.04

1.3674 1 512 68.57 ' 1.3490 2 115 69.64 ! 1.3 3 89 3 404 70.24

1.3338 3 431 70.55

66

1
Sodium Neodymium Fluosilicate (Na^Nc^) (SiO^^gF^ (hexagonal) - continued

1 Internal standard W, a = 3.16516 A

1 CuKoi X = 1.54056 A; temp. 25 °C

1 /J /A\ r

i

il 1-3234 1 520 71.19

j 1.3162 3 333 71.64

1 1.3 003 4 521,423 72.65

1 1.2893 2 3 24 73 . 37

1 1.2829 10 215, 602 73 . 80

1.2673 2 43 2 74.86

1.2605 "1 , r 610 75.34

1.2586 I 12 { 414 75 .47

1 1.2541 6 513 75 .79

1 1.2401 6 611 76.80

1.23 85 9 522 76.92

1.2117 1 225 78.94

1 1.2041 2 504 79.54

1.1991 1 315 79.94

1 1.1930 4 440 80.43

j 1.1862 2 612 80.99

I 1.1804 2 530 81.47

j 1.1756 2 441,433 81. 87

I 1.1723 2 006 82 . 15

1.1676

i

3 424 82 .56

! 1.1608 2 106 83 . 15

1.1522 3 523 83 . 91

1 1.1458 2 620 84.48

1.1381 4 116 85 . 19

1.133 9 3 514 85 .58

' 1.1307 4 621 85.88

1.1293 4 325,442 86 .01

1.1190 4 532 87 .00

: 1.1100 3 613 87 . 89

1. 0974 1 216 89. 16

1.0944 2 710 89.47

1.0894 1 622 89.99

' 1.0841 <1 604 90.56

1.0813 <1 711 90.86

1 . 0785 1 306 91. 16

1.0751 1 434 91.53

1 1.0579 1 540 93 .46

1.0543 3 533 93 .87

1.0519 3 226 94.15

i 1.0453 3 425,712 94.94

1.043 5 3 316 95.15

1.0409 1 630 95.47

, 1.0329 <1 800 96.45

[ 1.0299 3 631 96.82

1.0244 4 614 97.52

O Internal standard W, a = 3.16516 A

CuKa, \ = 1.54056 A; temp. 25 °C

a (A) r1 rlKl 26(°) 1.0210 4 515 97.95

1 . 0195 3 405 98 . 14

1 . 013

1

3 542 98 . 99

1 . 009 5 7 20 99.47

0 . 9983 4 63 2 101 .00

.9910 4 802 102.03

R 444 102 . 59

. !? OJ ^ A'-r 117 , 416 103 . 19

. 9701 1 7 22 105 . 12

. 9672 2 810 105 . 58

.9638 2 525 105.11

. 9500 2 624 105. 72

.9554 5 217 107 . 29

. 9514 1 53 3 108. 12

.9477 1 640 108. 74

.943 7 1 307,335 109.42

. 93 94 1 541 110 . 16

. 93 87 3 615 110 .29

.9325 2 812 111.39

. 9297 2 730 111 . 89

.9291 2 714 112.01

.927 2 1 723 112 . 34

. 9215 2 731 113 .41

. ^ X O X ]^ 900 114 . 07

. ^

o

]^ 445 115.74

.9065 1 544 115.37

X JR J? JR 116 . 84

QQ Q « D O - X D J ^ 118 . 61

o O Z X 118.95

606 119.30

.8905 1 804 119.76

• DO / / 120 .40

.8838 <1 553 121.29

008 122.3 5 .8774 3 526 122 .79

.8733 2 822 123 .78

.8652 1 550 125.57

.8641 2 733 125.11

.8597 2 551 127 . 27

.8550 1 903 128.57

.8505 1 741 129.83

.8494 1 337 130.15

67
Sodium Praseodymium Fluosilicate (Na/rJ*(SiOJT^ (liexagonal)

L 0 4 b Z

Sample source Ito prepared the sample by heating praseodymium oxide and silicic acid with an excess of NaF. The crystals were removed

from the molten NaF bath after several

days

*Exact analysis of percentages of Na

and Pr is not known.

Color

Unground- brilliant yellow green

Ground- very light yellow green

Optical data

Uniaxial (-) No=1.874, Ne=1.855

Structure

Hexagonal, P63 (173) Z=l. Closely analogous to hydroxyapatite, [Bowen and Dickens, 1968] .

Lattice constants

a(A) C(A)

Bowen and Dickens [1968]

9.58 7 .05

Ito [1968] — 9.60 7.09

NBS, sample at 25 °C 9.5828 7 .0728

±.0002 ±.0002

Density

(calculated) 5.207* g/cm^ a: 25° C.

assuming Nag Prg (Si04 )6Fs

Reference intensity

^ mninHiiin * ^

O Internal standard Ag, a = 4.08641 A

CuKoi A = 1.54056 A; temp. 25 "C

0 W /A \ a (A) r1 nRl

4.80 3 110 18.48

A 1 /I Q ^ L/ 9 1 APi

9 n X111-L X 9 9 ? R

J . D J ± 9 ^ 90

T 0 0

J • Z D Z 109 9 7 AO

3 . 136 27 210 28.44

Z . OOD T on ^911X X J^1X . X1 R0

Z0 PAoftOA X1 X1 ^9 3^1X . 41'I X

9z f\0 J 00v-* 9 T ft J Z9 0U 9Z 94

2.395 2 220 37.52

Q0 J

3 xu1 0 "3 Q n Q

Z . Zoo JJ ZZL

,

XUJ 9 Q "7 n

O TOO Z . ioo A4 oil ^ ± • z J 2.179 4 J U2 4 1 • 41

2.115 14 113 42.71

2.075 r0 4UU

2.051 2

1 r\ 0

4<t • Iz

1 . 983 0 0 zzz 4z) . / z

1 Q 0 Q 1 -7 y1H7/ » HQUo

1.904 7 320 47.73

1 . OOD 4 U Z 1

y1 Q 9 c: 4 0 . Z D

1 . 00 0 2U TOT J Z i

A Q i^yi 4 y • o4

X . 0 X J- 0 n Z\J /1 1 n ft xu DU • j4

i . / by 3 2 4UZ D

c; X

T

. AHUU

1.768 14 004 51.65

± , DOU J. 9 9 "3 Z Z J RA R7

X . D / / z

"3 9 9 J ZZ c^/l 7 n

X * boU z

c nn 11/1 c: R 9 0 D D • J U

1 . bZ

•3J z Uft !> D • D _)

1.613 2 412 57.06

1.5681 6 420 58.84

1.5575 9 331,403 59.28

1.5403 10 214 60.01

1.5315 6 421 60.3 9

1.5023 12 502 61.69

1.4895 11 510,304 62.28

1.4810 10 323 62.68

1.4581 11 511 63 .78

1.4556 11 332 63 .90

68
Sodium Praseodymium Fluosilicate (Na„Pr) (SiOJT„ (hexagonal) - continued

2 8 4 6 z

' o Internal standard Ag, a = 4.08641 A

CuKa 1 A = 1.54056 A; temp. 25 °C

0 a (A) I hkl 26(°) 1.4366 2 413 64 . 85

1.4334 2 422 65.01

1.4026 1 314 66.62

1.3738 1 512 68.21

1.3643 1 430 68.75

1. 3574 2 69 . 15

1.3460 4 404 69.82

1.3399 3 431 70.18

1.3294 2 520 70.82

1.3224 4 333 71.25

1.3059 7 521,4 23 72.29

1.2956 4 3 24 72.96

1.2894 13 215 73 .37

1.2729 2 432 74.48

1 . 2655 18 610,414 74 .99

1.2600 5 513 305 75.37

1.24 60 14 611 76.37

1.2439 8 522 76.52

1.2185 1 225 78.42

1. 2105 2 504 79.04

1. 1975 5 440 80 , 07

1.1913 2 612 80. 57

1. 1851 1 530, 334 81.08

1. 1809 3 441,433 81.43

1. 1788 4 006 81.60

i 1.173 5 5 424 82 . 05

1.1687 3 405 82.46

1.1671 2 106 82.60

1.1576 5 523 83 .43

1.1508 3 620 84.03

1. 1446 5 116 84 .59

1.13 97 4 514 85.04

1.13 54 8 325 85 .44

'i 1.1240 7 532 86. 52

i 1.1151 6 613 ,415 87.38

1.0995 4 710 88.95

1.0944 1 622 89.4 7 1.0864 1 711 90.31

1.0765 1 505 91.37

1.0625 2 540, 524 92.93

O Internal standard Ag, a = 4.08641 A

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

/ hkl 26(°) 1.0591 7 533 335 93 . 32

1.0575 6 226 93 .51

1 . 0495 5 712,316 94.44

1.0375 2 800 95.88

1.0340 3 631, 623 96.31

1.0290 5 614 96 . 93

1.0261 6 801, 515 97 .30

1.0250 6 406 97 .44

1.0176 5 542 98.40

1.0139 1 720 98.88

1.0036 3 721 100 . 26

1.0027 5 63 2 100.39

0 . 9954 5 802 101.40

.9916 5 444 101.94

.9847 2 534 102 .93

.9819 2 435, 207 103 .35

.9746 1 722 104 .44

. 9686 3 543, 525 105 .36

.9644 2 624 106.01

. 9617 5 217 106.44

.9584 2 550 106 . 98

.9520 <1 640 108.02

. 9485 3 336 108. 61

.9432 3 615 109.51

.9365 3 812 110.67

.9334 4 730, 714 111.23

.9310 3 227 111.65

Q O C O 2 731 112.62

.9220 1 900 113 .32

. 9193 1 642 113 .84

.9085 2 535,407 115.97

.8980 2 821, 813 118. 13 .8971 2 606 118.32

.8947 3 804 118.84

.8925 5 327 119.32

References

Bowen, J .S .and B . Dickens ( 1968) Private com- munication.

Ito, Jun (1968) . Private communication

69
Thallium Cobalt Sulfate Hexahydrate Tl^CoCSO^y GH^O (monoclinic)

Sample

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

solution of T12S04 and C0SO4 in a 1:8

molar proportion. The first crystals

formed were used.

Color

Unground: dark yellowish pink.

Ground: light pink

Optical data

Biaxial (-) Na=1.599, N3=1.613, Ny=1.624

2V is medium large

Structure

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

1925]. The structure of a "Tutton Salt",

(NH4 )2Mg(S04 )2 •5H3O was determined by

Margulis and Templeton, [1962].

Lattice constants

NBS,

sample

at 25 °C

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

9.235

±.001

12.442

±.002

6.227

±.001

106°24 ' ±1'

Density

(calculated) 4.180 g/cm^ at 25° C.

Reference intensity

References

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

,

Crystal structure and hydrogen bonding

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

Tutton, A.E. (1925) . The monoclinic double

sulphates containing thallium, thallium

nickel and thallium cobalt sulphate,

Proc.Roy.Soc. London, Ser. A 108, 240-261.

0 Internal standard Ag, a = 4.08641 A

CuKoi A= 1.54056 A; temp. 25 °C

0 rla /A \ (A) T

1 rlKl 2en

7.213 22 110 12.26

ft0 . 9z 1 Q 1 020 14. 23

^ Q77 11 001 14.81

D.J 00 X1 ft\J Oil 16.44

Z9 fxD 120 17.41

4.429 2 200 20.03

9 021 20.59

J J 121 21.01

A 1 RA X C 111 21.37

J Z91X X1 22.48

3 .757 55 130 23.66

J . 0 X X 9z z9nw 24. 63

1X Z99Z X1 25.70

J.J 00 0 T"? X J X1 26.44

J . X J z/ Z9m^ X 28.23

3.112 25 040 28,66

J • w J ^ X J Z911X X 29. 17

J # w j_ :? Aft 1^1 Tl

X J X , X X z 29.56

^ • -? -? -L J 002 29.85

Q0 1 AD 30.43

2.922 14 311 30.57

9 Qn7 x^1 A m 9 30. 73

^9 . 9.P.1 00^9 J? 90 9 31.01

z9 . ffl ox 7/ xvj 1 n Z9 Z9 X1 31.74

Z9 7 R 1 . / 0 X xz1 9 X^19 9z 32. 16

2.756 7 041 3 2.44

9 7 ? 7 0 XftX 32 . 69

Z • 003/ D J Z VJ 33.55

9 f^l 7 z

9 9 9 34.24

± xxz 119 35.03

2.542 1 141 35.28 . 2.513 5 231 35.70

2.490 15 241,132 3 6.04

2.433 27 331,312 36.91

2.412 11 122 37.25

2.406 10 330 37.34

2.302 16 322 3 9. 10

2.298 15 401,051 3 9. 17 2.261 7 411 3 9.84

2.232 10 321 40.3 7

70
Thallium Cobalt Sulfate Hexahydrate Tt Co(SO ) -GH 0 (monoclinic) - continued

Internal standard Ag, a = 4.08641 A

CuKa I A = 1.54056 A; temp. 25 °C

d (A) / hkl

2.214 19 400 132 40 .72

2.170 8 212,250 41.58

2. 155 5 042, 340 41.88

2.13 6 5 251 42,27

2.114 10 242 42.73

2.086 5 420 43.34

2.075 5 060 43.59

2.053 5 412 44 .07

2.043 3 113,203 44.29

2.019 5 160, 213 44.86

1.991 7 003 45.52

1.965 3 013 , 123 46. 14

1. 954 5 251,430 46.43

1.939 3 342 46.81

1.912 10 052 47.52

1.899 5 313 47 . 85

1.886 3 411 48. 21

1. 856 8 261 49.05

1. 853 8 133 49. 13 1.83 5 4 323,312 49.63

1.804 7 440 50 . 54

1.776 3 322 51.38

1.771 5 521 51.56

1.759 4 123 51.93

1.743 4 333,170 52.44

1.725 1 16? 3 51+ 53 . 03

1.704 3 520,071 53 .74

1. 692 5 332, 522 54.16

1.6772 4 133,043 54.68

1.6489 5 270, 171 55.70

1. 6290 3 530 56.44

1.6179 4 532 56.86

1.5969 2 452 57.68

1.5801 3 143, 253 58.35

1.5660 3 412 58.93

1.5554 3 080,053 59.37

1.5422 5 214 59.93

1.5299 4 371 60.46

71
Thallium Copper Sulfate Hexahydrate, T! Cu(SO ) -GH^O (monoclinic)

Sample

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

solution of TlgSO^ and CuSO^ in a 1:8

molar proportion. The first crystals

formed were used.

Color

Unground: brilliant greenish blue

Ground: greenish white

Optical data

Biaxial, Nci=1.600, Ng=1.610, Ny=1.620

2V is very large.

Structure

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

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

(NH4 )2Mg (SO4 )2 • 6H2 0 was determined by

Margulis and Templeton, [1962],

Lattice constants

NBS,

sample

at 25°C

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

9.268

±.001

12.364

±.001

6.216

±.001

105°33 .3

' ±.5'

Density

(calculated) 3.740 g/cm^ at 25° C.

Reference intensity

0 Internal standard Ag, a = 4.08641 A

CuKoi A = 1.54056 A; temp. 25 °C

d (A) I

1 . Zi. z 0 J.1 X1 n 12.24

5.98 13 001 14.79

5.3 94 20 oil 16.42

5.084 22 120 17 .43

4.467 4 200 19.86

1 n \J £a JL 20.63

4. 197 100 111,210,+ 21.15

4. 153 70 201 21.38

3 .940 13 211 22.55

3 .742 64 130 23 .76

J . DZJ J Z0 Z9 0U 24. 55

3 .450 1 221 25.80

3 .399 2 031 26.20

3 .350 8 131 26. 59

3.195 28 201 27 . 90

J 0 OAn oil , Z J- J- 28. 86

3 .024 36 230, 131 29.51

3 .008 37 112 29.67

2.920 22 140,311 30.59

2.910 19 012 30.70

^ . oy4 1 J Tin 30.87

2 , 868 26 202 31.16

2.83 7 11 221 31.51

2.795 3 212 32.00

2.773 16 122 32.25

2.746 / U4 J- 3 2.58

2.721 9 141 3 2.89

2.682 10 320 33.38

2.603 4 222 34 . 43

2.523 4 231 35.55

2.477 18 241, 132 36. 23

2.428 37 331 3 6.99

2.421 35 032, 312 37,11

2.412 15 330 37.24

2 .375 2 311 37,85

2.304 7 401 39,06

2.291 16 322 39.29

2.286 17 051 39.39

2.265 8 411 39,77

2.254 11 321 39.96

72
Thallium Copper Sulfate Hexahydrate,

o Internal standard Ag, a = 4.08641 A

CuKoi A= 1.54056 A; temp. 25 °C

o d(A) / hkl 2B('') 2.232 8 400 40.38

2.221 23 241, 132 40.58

2 . xy± 2. Oil 1 /I O ZLZ , Jl^Z 4 X , X / O ICO Q o c n 1 1 ftX . /4

c J4tX 4tX , y X

2.124 8 251 42.53

2.117 6 332 42.67

2 . 1U2 lb 4 J . UU

z • Ubl UdU ft J • oy

o n /I T b ft Xz ftft A A • Z\J on

2.041 6 Il3 44.34

2.009 6 431,213 ,+ 45.08

o r\ r\ c O x^Z HD . xy

X • y y o

1 n UU Jyl c: /in ftD • fl

U

X • z. LZo t ^ J U 4byi tiL 1 Q . xy

1.959 4 232 46.32

1.939 3 161 46.81

1.928 4 4(J1 , j42 An in 4 / . lU

i . yu7 1 o Ubz , 411 A 1 CA

i . oyu cb J Ij 4o .11

1.850 10 133 49.21

1.846 9 441,261 49.33

1 . 827 5

o o o o o o 49 . 86

1 . ouy lU 44U bU . 4U

1 . /y4 oz

o o o bU . Ob

1.775 6 521 51.45

1.769 10 123 51,64

1 . 7do cO 51U C 1 "7 1 b 1 , / 1

1 . 747 2 43 1 , 3 52 52 .33

1.737 4 403 , 512 52.65

1 TOO 1 / U bz . /

y

1.715 4 162, 520 53 .38

1.705 7 332 53 .70

1.687 4 171,522 54,34

1.684 6 451,133 54.43

1.674 4 262,423 54.80

1.649 2 213 55.71

1.644 4 270 55.89

1.641 6 171 56.00

1.638 6 530 56,10

Cu(SO ) -GH 0 (monocllnic) - continued

Internal standard Ag, a = 4.08641 A

CuKoi A= 1.54056 A; temp. 25 "C

o d (A) / hkl 29(0)

1,626 2 343,271 56.55

1.614 4 532 57.01

1 . 590 3 452 , 541 57 . 95

1 . 582 4 412 , 3 62 58 .27

1. 5725 4 253 58 . 66

1.5502 2 204 59.59

1.5455 3 271,080,+ 59.79

1.5378 4 214 60 , 12

1. 5338 6 172 , 114 60 , 29

1 . 5229 5 180, 371 SO .11

1.5143 6 443,460 61.15

1.4995 5 124,314 61.82

1.4889 4 43 2, 600 62.31

1.4732 2 313 63 .05

1.4538 2 533 63 .99

1,4344 4 404,063 64.96

1.4264 2 371 65.37

1.4179 3 442,334 65.81

1.4067 1 034, 114 66.40

References

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

Crystal structure and hydrogen bonding

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

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

Roy. Soc. London, Ser. A 118, 367-392.
Thallium Magnesium Sulfate Hexahydrate, TI^MgfSOp^ -eH^O (monoclinic)

Sample

The sample was prepared by slowly evaporating a 1:8 mixture of molar solutions

of T12S04 and MgSO^ , and using the first

crystals formed.

Color

Colorless

Optical data

Biaxial, Na=1.570, Np=1.588,

2V is very large.

Ny=1.595,

Structure

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

1928]. The structure of a Tutton salt,

(NH4 ) gMg (SO4 )2 • 6HgO, was determined by

Margulis and Templeton [1962].

Lattice constants

a(A) b(A) c(A) 130

Hoffman

[1932] 9.24 12. AA 6.197 106° 30'

NBS,

sample

at 25°C 9.273 12.472 6.214 106° 23'

±.001 ±.002 ±.001 ±1'

Density

(calculated) 3 . 532 g/cm^ at 25° C.

Reference intensity

I/I

corundum = 2.6

Internal standard Ag, a = 4.08641 A

CuK

0 ai A= 1.54056 A; temp. 25 °C

d fA) T hbl

7.24 50 110 12.22

6.24 2 020 14.19

5 . 95 19 001 14 . 8.7 5.37 19 Oil 16.48

5. 10 33 120 17.3 7

4.44 2 200 19.97

4.30 8 021 20.62

4.227 53 121 21.00

4.162 100 111 21.33

3 .957 8 211 22.45

3 .764 66 130 23 .62

3 .467 2 221 25.67

3 . 3 69 6 131 26.43

3.164 25 201 28.18

3 .117 40 040 28.61

3 .065 21 211 29.11

3 .025 47 230, 131 29.50

3 .010 39 112 29, 65

2.982 5 002 29.94

2.931 26 311 30.47

2.897 21 012 30,84

2.882 35 202,310 31.00

2 . 820 8 221 31.70

2 .808 7 212 31.84

2.777 18 122 32.21

2.742 11 141 3 2.63

2.678 13 320 33 .43

2 . 614 1 222 34.27

2.555 4 112,240 35.09

2.517 7 231 3 5,64

2.499 21 241 35.91

2.488 20 132 36.07

2.442 35 331 36.77

2.412 18 330, 122 37.25

2 .302 24 051 39.10

2.270 10 411 3 9.68

2.239 11 321 40.24

2,222 25 241 40.57

2.205 9 202 40.86

2.171 9 212, 151 41.57

2.155 3 042 41,88

74
.Thallium Magnesium Sulfate Hexahydrate, Tl^lVlgCSO^)^ -GH^O (monoclinic) - continued

Internal standard Ag, a = 4.08641 A

CuKai A= 1.54056 A; temp. 25 °C

d {A) I hkl

Z * X4tX QO

y1 T TO 4z . io

2.116 10 242 42.70

2.096 3 420 43.12

2.079 2 222,060 43 .50

2.058 5 412 43 .97

z • u J y J T 1

"3 IXj A A O Q

2.024 3 160 44.75

2.018 4 431 44.89

1.987 6 003 45.62

1.960 7 251,430 46.29

1 Q R R CID Tat AC-. Ar\ 1.942 3 342 46.74

1.913 9 401,052 47.48

1.898 4 313 47.90

1.862 4 261 48.88

1 OCT cD loo

1.83 5 5 323 49.63

1.811 8 440 50.35

1.801 2 242 50.64

1.778 5 521 51.35

1.760 5 352 51.91

1.757 5 123 51.99

1.746 7 403,170 52.35

1.724 1 162 53 .00

1.711 1 520,361 53 .52

1.695 5 332,451 54.07

1.676 3 133,043 54.72

1.651 6 252, 171 55.61

1.63 5 4 213,343 56.20

1.622 3 532 56.72

References

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

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

Crystal structure and hydrogen bonding

of magnesium and ammonium suflate hexahydrate, Z. Krist, 117, 344-357.

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

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

75
Thallium Manganese Sulfate, TI^Mn^fSO^l^ (cubic)

Sample

The TlgMna (804)3 crystallized by e- vaporation at 90 °C from a stoichiometric

aqueous solution of Tig SO^ and MnS04 .

Major impurities

0.01 -0.1 % each: Al, Cu, and K

O.i -1.0 % each: Mg

Color

Colorless

Optical data

Isotropic, N=1.722

Structure

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

structure of langbeinite, KsMgs (804)3/

determined by Zemann and Zemann [1957]

Lattice constants

a(A)

Zemann and Zemann [1957] 10.223

±.006

Gattow and Zemann [1958] 10.229

±.004

NBS, sample at 25 °C - - - 10. 2236

±.0002

Density

(calculated) 5. 015 g/cm^ at 25° C.

Reference intensity

I/I = 4.3

0 Internal standard W, a = 3.16516 A

CuK \= 1.54056 A; temp. 25 °C

0 d(A) T1 UK I OP / 0 V

5.90 27 111 15.01

D

K . J.XU Tin 2 2UU 1 / . j4

4.574 12 2iU 19 . 3 9 4.172 1 0 io oil 21 . 2o

3 .613 22 o o n 24 . b2

3 .407 12 221 26.13

3 O "3 0 J • z J / 100 310 27 . 58

3.082 18 3 11 28.95

2.951 1

0 o 0 2.ZZ jU . 2o

2.834 22 3 20 3 1 . 54

2.731 58 321 32.76

24 410 36. 20

2.409 1 411 37.29

2.356 7 331 38. 34

2.286 2 420 39.38

2.231 8 421 40.3 9

0 1 on Z. . loU 8 332 41.39

2.087 17 422 43 .31

2.045 3 430 44 . 26

2.005 33 510 45 . 18

1.968 2 511 46.09

1 QQQ 9 520 47 . 87

1.867 3 521 48.74

1.807 1 440 50 .46

1.779 4 522 51.31

1.7 54 1 530 52.10

1 "7 0 Q 1 531 52 . 92

1.704 1 600 53 .76

1.681 4 610 54.55

1.659 17 611 55.34

1.617 5 620 56.91

1.596 12 621 57.70

1.577 9 541 58.46

1.559 3 533 59.21

1.541 <1 622 59.96

1.524 7 63 0 60.73

1.507 5 631 61.46

1.476 4 444 62.91

1.461 2 63 2 63.63

1.446 2 550 64.37

76
Thallium Manganese Sulfate,

o Internal standard W, a = 3.16516 A

CuK(ii A = 1.54056 A; temp. 25 °C

o d (A) / hkl ^'jy f

1.432 2 711 65.07

1.4179 1 640 65 . 81

1.4045 2 720 66.52

1.3912 7 fi7 94. 1.3 664

1.3541 1 722 69.34

1.3428 J 70.01

1.3310 / O -i- 70 79

1.3092 Z O DU 7 9 no 1.2983 o

J 7 9 7 9 7 R

1.2783 1 800 74.11

1.2682 oJ o xv_/ 7 A ftO 1.2586 1 oxx "7 c: /I 7 / D • 'i- / 1.2493 / J J / O • X J 1.2401 oz u 7/ D • pnOU

1.2308 4 821 77.49

1.2223 z bb J

*? Q 1

/ O • 1

J

1.2050 £. OZ Z 70 /I -7 1.1966 o J u pnou 1 /I • X4t 1.1885 c oJ X pnou • pnOU

1.1809 1 751 81.43

1. 1729 1X OOZ P9oz • xu1 n 1.1652 1X O J Z ft9 OZ • 7/ 0 1.1576 o£.

"7 c; O / J Z

P'3 OJ /I

• 4-

J

1.1359 1X O'* X P^ T Q

1.1290 1 910 86.04

1.1221 £. ^ X X ftfi 70

1.1158 1X 0 / . J X 1. 1089 X y Z U 0 0 . VJ \J 1.1025 9 Z) £. 1. 00 . D**

1.0898 1 664 89.95

1.0837 3 922 90.60

1.0776 2 930 91.25

1.0717 <1 931 91.90

1.0601 1 852 93.21

1.0545 2 93 2 93 .85

1.0381 1 940 95.80

1.0326 1 941 96.48

1.0275 1 933 97.12

1.0223 <1 lO-O-O 97.78

Mn (SO ) (cubic) - continued

0 Internal standard W, a = 3.16516 A

CuKai X= 1.54056 A; temp. 25 °C

d(A) / UK I

1.0172 1 10- 1-0 98.45

1.0122 ^ 1 XLi X X 99 . 11

1.0025 1X XVJ 1 n • z9 • n*-/ 100 . 42

0.9976 X 10 • 2 • 1 101 . 09

.9930 1X 950 101 . 74

.9884 <1 951 102.40

. 983 8 1_ 10 • 2 • 2 103 . 06

.9792 10 • 3 • 0 103 . 74

.9747 10 • 3 • 1 104 .42

.9617 1X XVJ • 0 o ^ 106 . 44

.9576 <1 871 107.10

. 953 5

1X I? J 107 „ 77

.9493 1X 10 " 4 ° 0 108 .47

.9451 1X QyouAD XVJ 1 HQ17 . X1 R0

.9411 < X XV^ J • J 109 . 86

.9333 1 10-4-2 111.25

. 9294 < X y DZ XXX 111 . 7Z}

.9255 z

TXX*1 • X1 •

• n

u

X119X z . fi7 0 / .9219 1X X X X X 1 1 ? "^4. X X J . 0 'T .9145 X XX • z u X1 1x**A . 7/ 7/

.9108 2 11-2-1 115.50

< X ppn OoU XXO lift . QR^3

.9001 z X1 X1 •• z9 •• 0z XX/ 117 . ftQ 0 -7 .8932 X XX11 0* J

"5 • X1 X1 X1 Q7 1 ft . X u .8898 X 1 n . A . A X1 1X Q^ . PI!7 X

.8864 1 964 120.69

.8831 2 11-3-2 121.44

.8766 2 10-6-0 122.98

.8735 <i 11-4-0 123 .74

.8702 1 11-4-1 124.54

.8671 1 11-3-3 125.32

.8609 1 11-4-2 126.94

.8580 1 965 127.74

.8520 1 12-0-0 129.41

.8490 1 12- 1-0 130.26

References

Gattow,G. and J. Zemann (1958). Uber Dop-

•t- 3 + pelsulfate vom Langbeinit-Typ, Ag Be - (504)3, Z. Anorg. Allgem. Chem. 293,233-

240.

Zemann, A. and J. Zemann (1957) . Die Kristallstruktur vom Langbeinit, KsMga (SO4 )3 Acta Cryst. 10, 409-413.

77
Thallium Nickel Sulfate Hexahydrate, Tl Ni(SO ) -GH.O (monoclinic)

Sample

The sample was prepared by slowly evaporating an equimolar solution of TlsSO^

and NiSO^

Color

Unground: strong bluish green

Ground: very pale green

Optical data

Biaxial (-) Njj=1.602, Np=1.615, Ny=1.620

2V is large

Structure

Monoclinic, P2i /a (14), Z=2, isostructural with other "Tutton's salts" [Tutton, 1925] . The structure of a Tutton

salt, (NH4 )gMg(S04 )2 -eHgO, was determined

by Margulis and Templeton [1962].

Lattice constants

NBS,

sample

at 25 °C

a(A) C(A)

9. 166

±.001

12.392

±.002

6.216

±.001

106°20 ' ±1 •

Density

(calculated) 3.763 g/cm^ at 25° C.

Reference intensity

^ corundum ~ 3 • 8

References

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

Crystal structure and hydrogen bonding

of magnesium ammonium sulfate hexahydrate, Z. Krist. 117, 344-357.

Tutton, A.E.H. (1925). The monoclinic double sulfates containing thallium - thallium nickel and thallium cobalt sulphates. Proc. Roy. Soc. London Ser.A 118,

240-261.

Internal standard Ag, a = 4.08641 A

CuKai Azz 1.54056 A; temp. 25 °C

d (A) / hkl 20(°)

/ • XO xo1 P Xinn-LU XZTO '3 1

• J X 5.95 8 001 14.88

5.37 13 oil 16.49

5.06 22 120 17.50 i 4.3 9 2 200 20. 20

Q0 U Z X z U 0 / 4 .209 30 121 21.09

4.139 100 , 111,201,+ 21.45

3 .926 5 211 22. 63

3.740 51 130 23 .77

"3 c: Q "7 J . -3 0 / Z Z U , X Z X

O/I on Z4 . C5U

3 .396 1 031 26. 22

3 .353 6 131 26.56

3.14 2 15 201 28.38

3 .097 22 040 28. 80

±01 ft Oil Z X X z y . J U

3 .007 47 131,Il2,+ 29.68

2.982 5 002 29.94

2.923 6 231, 140 30.56

2.901 18 311,012 30.80

z . 0 / Z lb ZU Z J ± . 1

2.853 11 310 31.33

2.802 9 221 31.91

2.7 74 10 122 32 .24

2.749 6 041 32. 54

Z . / Z /

-7 "3 0 Q 1 J Z . OX

2 .651 5 320 33.78

2.607 2 222 34.37

2.554 1 112 35.11

2.534 2 240,141 35.40

z . dU i 5 231 3 5 . 87

2.480 16 13 2, 241 36.19

2.421 24 331,312,+ 37.11

2.406 12 122 37.35

2.391 6 330 37.58

2.290 16 322,051 39,31

2 . 244 6 411 40. 15

2.221 8 321 40.59

2. 205 15 132,241 40.90

2. 199 14 400, 202 41.00

2.160 8 250, 151 41.79

2.148 6 341, 042 42 .02

2.126 4 251 42.48

2.106 8 242 42.91

2.071 5 420, 222,+ 43 .66

78
Thallium Nickel Sulfate Hexahydrate, Tl Ni(SO )

• 6H 0 (monoclinic) - continued

o Internal standard Ag, a = 4,08641 A

1 A = 1,54056 A; temp. 25 °C

d(A) / hkl 29(°)

2.065 5 060 43 .80

2.042 5 412, 113,+ 44 .33

2 .012 /I 4 zlJ , IbU 4 5.02

1.997 J 4 J 1 , 14 z

^ C O "7 4 D . o / 1.988 D U U J 4 -) . bU

1.963 2 013,123,+ 46.22

1.945 5 251, 161 46.66

1.929 z J 4z 4 / . U / 1.90 6 1 OCT n R o J _) J- , U D Z 4 / . DC) lo893 A

4- U z J , J _> U /) Q rt o 4 o . U Z

1.887 4 341 48.18

lo875 2 411, 252 48.50

1.849 Qy TOO O 1 4 y • z4 1.829 J

o o o o o o J ^ J , Z J J

/I Q Q T 4 y • o 1 1.793 oo

/I /I n O /I O 1 44 U , Z4 Z ,

+

cr\ DO

1„770 2 322 51.59

1.757 5 521, 123 52.00

1. 742 A4 _> z . D U 1„737 r "3 T 1 "7 n J J J , X / u D Z , DO 1.724 3

/I o 1 4 31 b J . uy

1.720 3 143,162 53 .22

1.692 3 520, 171 54 . 15

1 . 687 5

0 o o 1 i A d4 , j4

1.680 4 coo yi c T D Z Z , 4 D 1 d4 . 3

y

1.673 5 4 Z J , U4 J , + d4 . oz

1.64 2 5 270, 171 55.95

1.618 2 530,441 56.84

1 . 608 /I 4

"3 O D J Z D / , ZD 1.589 2 452, 153 58.01

1.576 1 yi o 9 c; "2 i'i J / Z D J D O . 3 J

1.558 3 511,412 59. 24

1.551 3 204,053 59. 57

1.538 5 214, 172 60 . 10

1.526 3 601, 180 60,64

1. 523 4 371, 072,+ 60, 78

1.516 5 443,370,+ 61,07

1.505 4 523 , 262,+ 61. 56

79
Thallium Zinc Sulfate Hexahydrate, TI,Zn(SO ) -GH 0 (monoclinic)

Sample

The sample was prepared by slowly evaporating a 1:8 mixture of molar solutions

of TI2SO4 and ZnS04 , and using the first

crystals formed.

Color

Colorless

Optical data

Biaxial (-) Na=1.592, N3=1.610, Ny=1.615

2V is large.

Structure

Monoclinic, P2i /a (14), Z=2, isostructural with other "Tutton's salts" [Tutton, 1910] . The structure of a Tutton

salt, {NH4 )gMg(S04 )2 -eHsO, was determined by Margulis and Templeton [1962].

Lattice constants

NBS,

sample

at 25°C

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

9. 219

±.001

12.433

±.002

6. 2317

±.0005

106°17.6'

±.4'

Density

(calculated) 3 .763 g/cm^ at 25° C.

Reference intensity

References

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

Crystal structure and hydrogen bonding

of magnesium and ammonium sulfate hexahydrate, Z. Krist, 117, 344-357.

Tutton, A. E. H. (1910). The relation of

thallium to the alkali metals: a study

of thallium-zinc sulphate and selenate,

Proc. Roy. Soc. London Ser.A 83 221-226.

0 Internal standard Ag, a = 4.08641 A

CuKai A= 1.54056 A; temp. 25 °C

d (A) / hkl

1 . 20 22 110 12.28

5.98 8 001 14.79

5.39 15 oil 16.42

5.09 23 120 17.40

4.421 3 200 20.07

4 . 310 10 021 20.59

4.229 32 121 20.99

4.164 100 210,111,+ 21.32

3 .943 5 211 22.53

3 .751 52 130 23 .70

3.606 2 220 , 121 24.67

3 .363 6 131 26.48

3 .161 14 201 28. 21

3 .109 17 040 28.69

3 .062 14 211 29. 14

3 . 018 40 131, 112 29.57

2.991 3 002 29.85

2.932 6 231, 140 3 0.46

2 .916 10 311 30,63

2 .909 15 012 30.71

2 . 880 16 202 31.03

2.872 15 310 31.12

2.816 8 221 31.75

2 .809 6 212 31.83

2.782 9 122 32.15

2.758 5 041 3 2 .44

2.737 6 141 3 2.69

2 . 666 4 320 33 .59

2.614 2 222 34.27

2.543 2 240, 141 35.26

2. 512 4 231 35.71

2.488 12 241,13 2 36.07

2 .429 24 331,312 3 6.98

2.424 15 032 37.06

2.414 10 122 37.22

2 .404 8 330 37.38

2 .300 14 322 39.13

2 . 296 16 051,401 39.20

2.256 6 411 39.92

2.233 8 321 40.3 5

I/I
Thallium Zinc Sulfate Hexahydrate, Tl Zn(SO ) -GH 0 (monoclinic) - continued

1 ° Internal standard Ag, a - 4.08641 A

0 Internal standard Ag, a - 4.08641 A

oi A= 1.54056 A; temp. 25 "C CuKai A= 1.54056 A; temp. 25 °C

d (A) TI nm

o d (A) / hkl 20(°) 2.215 18 241, 132 40.70 1.733 2 431, 261 52.78

2.208 14 202,400 40.83 1.724 2 162, 351,+ 53 .06

2.179 2 410 41.41 1. 702 3 071, 520 53 . 81

2.173 4 2 12 41.53 1 . 694 4 332 54.08

2.168 7 250, 151 41.62 1 . 687 3 451 54.35

2.155 4 042 41.88 1.679 4 423 ,043 54.63

2.133 4 251 42.33 1. 648 4 270, 171 55.74

2.112 8 242 42.77 1 . 638 2 213 56.12

2.084 4 420 43.39 1 . 633 2 343 , 271 56 , 28

2.079 4 222 , 402 43.49 1,627 2 530 56.50

2.072 3 060,331 43 .64 1.615 3 532 56.98

2 .050 4 412 44.13 1.595 2 452 57 .74

2.046 4 113 , 203 44 . 23 1 . 593 1 342, 153 57,85

2.018 4 213 , 160 44 . 88 1 . 586 2 541 58 . 13 2.007 3 43 1 45 . 14 1 . 580 2 253 , 402 58.37

2 . 003 4 142 45. 23 1,567 2 412,361 58,90

1.994 5 003 45.46 1.5 54 2 204,080 59.41

1.967 2 123 45.12 1,546 2 513 59.78

1.954 4 251 46.43 1 , 542 4 214, 172 59.92

1.950 4 43 0 , 161 46.53 1.535 2 601, 233 50 . 26

1.937 2 34 2 46.87 1,528 2 371, .542 50.54

1.912 6 052 47,52 1.521 4 443,3 53 60.86

1.908 5 401 47 . 62 1.511 2 523 , 262 ,

+

51.29

1.897 4 47 . 92 1 . 500 3 181, 602 51.79

1. 885 2 411 4 8.23 1 .490 1 621 52,24

1.854 8 261,133 49.09 1,477 2 531 52,88

1.83 5 3 312,323,+ 49.65 1,473 2 324 53 .04

1 . 802 b Ten A A C\ bU , bl 1.464 1 610 53 .48

1.799 _>U o / X 1.461 2 313 53 . 65

1.778 £. JTOOZ Z _) X • J J 1.458 2 533,622,+ 53 ,75

1.767 4 521 51.68 1.441 1 404, 63

1

64.5 5 1.762 4 123 51.83 1.433 1 552 55,02

X1 . 7R9 / J ^ 3 510 52.15 1.424 2 334 65.50

1.742 3 333, 170 52.47

1.738 3 512 52.63

1.733 2 431, 261 52.78

1.724 2 162,351,+ 53 .06

1.702 3 071,520 53 .81

1.694 4 332 54 .08

1. 687 3 451 54.35

81
Titanium Oxide (anatase), TiO, (tetragonal) (revised)

Sample

The sample was obtained from the National Lead Company, South Amboy, N.J.

Major impurities

No impurities greater than 0,001 percent

Color

Colorless

Structure

Tetragonal, I4i /amd (141), Z=4 [Huggins,

1926]

Lattice constants

a (A) C(A)

Swanson and Tatge (1953),

sample at 26-27°C 3 .783 9o51

NBS, sample at 25 °C 3 .7852 9.5139

+.0001 ±.0004

Density

(calculated) 3.893 g/cm^ at 25° C.

Reference intensity

^ rorundum ~" 4 • 3

Polymorphism

Anatase and another mineral form, brookite (orthorhombic) , are converted to a third mineral form, rutile (tetragonal)

,

by heating to temperatures above 700 °C.

References

Huggins, M. L. (1926). The crystal structure of anatase and rutile, the tetragonal forms of TiOs , Phys . Rev, 27, 638.

Swanson, H.E, and E, Tatge (1953) Standard

X-ray Diffraction Powder Patterns, Natl.

Bur, Std, U.S. Circ. 539, Vol. I, 46-47.

Internal standard W, a = 3.16516 A

CuKfli X= 1.54056 A; temp. 25 °C

o d (A) I hkl 26(°)

3 .515 100 101 25.32

2.431 9 103 36.95

2.378 22 004 37 .80

2.332 9 112 38.57

1.892 33 200 48.05

1.6999 21 105 53 .89

1.6665 19 211 55.06

1.493 0 4 213 62.12

1.4808 13 204 62.69

1.3 641 5 116 68.76

lo3378 5 220 70.31

1.2795 <1 107 74.03

1. 2649 10 215 75.03

1.2509 3 301 76.02

1. 1894 <1 008 80.72

1. 1725 2 303 82 . 14

1. 1664 5 224 82.66

1. 1608 3 312 83 . 15

1„0600 1 217 93 . 22

1.0517 3 305 94. 18

1.0436 3 321 95.14

1.0182 2 109 98.32

1.0070 2 208 99.80

.9967 1 323 101. 22

.9555 4. 316 107.45

o 9464 3 400 108.96

.9246 <1 307 112.84

.9192 2 325 113,85

.9138 2 411 114,91

.8966 3 219, 1' 1* 10 118.44

.8890 2 228 120, 11

,8819 <1 413 121,73

.8793 2 404 122,34

,8464 2 420 131,02

,8308 <1 327 135,98

,8268 3 415 137.38

.8102 1 309 143 .86

.7974 3 424 150.04

.7928 1 0'0'12 152.62

82
Titanium Oxide (rutile), TiO^ftetragonaH (revised^

Sample

The sample was obtained from the National Lead Company, South Amboy, N.J.

Major impurities

No impurities greater than 0.001 percent

Color

Colorless

Structure

Tetragonal, P43 /mnm (136), Z=2 [Huggins,

1926]

Lattice constants

a(A) c(A)

Swanson and Tatge [1953]

4.594 2.958

NBS , sample at 25 °C - 4.5933 2.9592

±.0001 ±.0001

; Density

1 (calculated) 4.250 g/cm^ at 25° C.

li [[Reference intensity

tl

'1 I/I

'

, =3.4 corundum

Polymorphism

'ih.e two other mineral forms , anatase (tetragonal) and brookite (orthorhombic)

,

are converted to rutile by heating to

temperatures above 700 °C.

References

Huggins, M. L, (1926). The crystal structure of anatase and rutile, the tetragonal forms of TiOa , Phys. Rev. 27, 638.

Swanson, H.E. and E. Tatge ( 1953 ). Standard

X-ray Diffraction Powder Patterns, Natl.

Bur. Std. U.S. Circ. 539, I, 44-46.

Internal standard W, a - 3.16516 A

CuKa, A = 1.54056 A; temp. 25 °C

0 a (A) 71 20(°)

3 .247 100 110 27 .45

2 .487 51 101 36.09

Z . Z -7 / / 9z Uu on in

Z • XOO 9 C Z D 111 41 . 23

Z • U Q ziu 44 . U D

1.6874 60 211 54.3 2 1.6237 20 220 56.64

Q nUUr» 9z CO 1 A oz . /

4

X ^ D Z 0 Q 9 1 n J lU £i A r\ A 64 . 04

X1 • A9*f^ZffA J ± 9 9 1 Z Z 1

C C /I 0 o5 . 4o

1.3598 20 301 69.01

1.3465 11 112 69.79

X . J U ^ J. TX J xX / z . 41

1 9 AA

1

J zUz 9 0 9 /D . 5 1

J- . \j z Z

9 119Z /y . oz

1. 1702 5 321 82.33

1.1483 3 400 84.26

X1 . X1 XH- 1 A'^0 z Aid 4- XU Q7 A C 1 . 093 6

Q Z9 Z9 Z9 1 . 0827 /I J

9 9 n J u QHyu 9 1

, / X

1.0425 6 411 95.27

1.0364 6 312 96.01

1.0271 •3 A9^Z OU Q "7 1

"7 y / , X / 0 . 9703 1X A 0 1 '4- Z X lud • uy

• -/ vj^i '1 9 XU J XU1 n n 1 0 • u X

.943 8 1 113 109.40

.9072 4 402 116.22

.9009 4 510 117.53

.8892 8 212 120.06

,8774 8 431 122.79

.8738 8 332 123.66

.843 7 6 42 2 131.83

.8292 8 303 136,55

.8196 12 521 140,05

.8120 2 440 143 .09

.7877 2 530 155.85

83
Arsenic Acid, H^As^O^q (triclinic)

Structure

Triclinic, pI (2), Z=l [Jost et al. , 1966]

Lattice parameters

a=7.25, b=5.70, c=4.67A, 0=99.8°, 8=98.0°,

Y=99.7° [ibid.]

Scattering factors

H°, 0° [3.3.1A]

As° [3. 3. IB]

Thermal parameters

Isotropic [Jost et al., 1966]

Density

(calculated) 3-45 g/cm^ [ibid.]

Scale factor

1.431 X 10*

Reference

Jost,K.-H, , H. Worzala, and E. Thilo (1966). Die

Struktur des AssOs'lHjO, Acta Cryst. 21, 8O8-8I3.

Calculated Pattern (Peak heights)

d (A) / hkl ' 0 A = 1.54056 A 7.05 24 1 0 0 12.54

5.51 13 0 1 0 16.08

4. Go 100 -1 1 0 18.36

4. 53 4 0 0 1 19.58

3.96 4 1 1 0 22.34

3.54 4U 1 0 1 + 25. 10

3.43 39 -1 -1 1 + 25.98

3.28 -2 1 0 27.18

3.20 13 0 1 1 + 27.84

3.05 23 -2 0 1 29.24

2.754 6 0 2 0 + 32. 4d

2.736 5 2 1 0 32.70

2.712 1 -2 1 1 33.00

2.687 15 1 1 1 33.32

2.629 3 -2 -1 1 34.08

2.605 1 J 2 -1 1 34. 4U

2.593 10 0 -2 1 34.5c. 2.414 3 -2 2 0 37.22

2.353 1 3 0 0 38.22

2.33b -3 1 0 36.50

2.275 2 -1 0 2 39.58

2.266 2 0 0 2 39.70

2 . 260 D 0 -1 2 39.86

2.253 11 -3 0 1 39.98

2.229 i -1 2 1 40.44

84

Calculated Pattern (Peak heights)

0 a (A) r

I UK I 2e(^)' 0 A = 1.54056 A 2.170 li 0 2 1 41.58

2.154 4 -3 1 1 41.90

2.C32 2 -2 2 1 43.42

2.057 1 10 2 43.98

2. C24 3 10 44.74

2.009 -112 + 45.10

1 .9894 2 2 0 45.56

1.954b 1 3 0 1 46.42

1.9028 3 -2 12 47.76

1.67'+7 6 1-2 2 48.52

1.6315 3 1-3 1 + 49.74

1.3220 2 3-2 1 50.00

1 . 7860 X -4 10 51.10

1 . 77a<; 1 -2 3 0 51 .34

1 . 7730 1 2 0 2 51.50

1.7647 2 4 0 0 51 .76

1.7275 1 -4 1 1 52. 9d

1 .7215 1 -1-3 1 53. 16

1.7131 2 -2 -2 2 53.44

1.7096 3 -3 -1 2 53.56

1.6V9D X 2-2 2 53.90

1 .b96 7 5 13 0 54.0 0

1 .6397 2 -1 3 1 56.04

1 . oOoo 2 -3 3 0 + 57.22

1 . 5989 1 -2 3 1 57.60

1.57bD 3 2 12 58 . 56

1 .5633 -4 2 1 59.04

1 . 5594 1 3-12 59.20

1 . 534x 1 -1 -3 2 60.26

1 . 5238 2 -4 0 2 60 .64

1 . 5217 2 4 -? 1 60.82

1.5079 2 -3-2 2 + 61 .44

1 . 496o 2 -3 2 2 61 .86

1 . 4So9 3 1 2 2 62.40

1 .4763 2 2-3 2 + 62.90

1 .45o8 2 -4 -I ? 63 .64

1 .4395 2 -1 -2 3 64. 7U

1.437.1 2 -5 10 64.62

1.4540 2 5 2 1 64.9b

1 .4277 1 10 3 65.30

1 . 4231 1 c. 0 £L 1.4101 1 1-4 1 + 66.22

1 .4034 1 -4 -2 1 66.58

1.3883 1 0 1 3 67.40

1.3847 1 -3 0 3 67.60

1.3758 0 4 0 68.04

1 . 3704 1 -5 2 0 66.40

1 .3693 1 2 -4 1 68.4b

1.3644 1 -3 -3 1 68.74

1 .3603 1 4-3 1 68.98

1.3507 1 2-13 69.54
Arsenic Acid, H.As.O

Calculated Pattern (Integrated)

o d(A) / hkl

9 fi/" 1

A = 1.54056 A 7.08 21 1 ij 0 12.53

b.51 18 0 1 0 16.0b

4.63 iOO -1 1 0 18. 36

4. 53 4 0 0 1 19.57

3.9a 4 1 1 0 22 . 33

3.55 42 1 0 1 25.10

3.53 4 2 0 0 25.21

3.43 42 -1 -1 1 25.98

3.40 2 1 -1 1 26.19

3 . 23 d. -2 1 0

O "7 1 "7

3.22 1 -1 1 1 27.72

3.20 14 0 1 1 27.84

.5 . U 3 -2 0 1 CI ^ • £1*+ ^ 7 •X -1 2 0 Ocl •

£iH 7/ 2 . 753 i 1 M- 0 2 0 2.737 5 2 1 0 2.712 1 -2 1 1 3J.0O

2 . 636 1 / 1 1 1 00 . 02

2 . 629 4 -2 -1 1 34.08

2.605 12 2 -1 1 34 . 4u

^1.593 11 0 -2 34.57

2.414 3 -2 2 u 37.22

2. 353 1 0 0 3b . 22

2. 336 3 -3 1 0 38 . 50

2.275 2 -1 0 2 39. 58

2 . 266 1 0 0 2 39.74

2.259 6 0 -1 2 39.36

2 .253 10 -3 0 1 39. 98

2 . 2£^3 1 -1 2 1 40.44

2.170 14 0 2 1 41.58

2.155 5 -3 1 1 m.39

2.063 2 -2 2 1 43.41

2.057 1 1 0 2 43 . 99

2 . 024 3 3 1 0 44- . / O 2.009 3 -1 1 2 45.09

2.008 1 -2 -2 1 45.11

2.006 2 3 -1 1 45. 15

1 . 9892 o 2 2 0 40 . 3 ^ 1 • 9546 1 3 0 1 46 .42

1 .9025 4 -2 1 2 4 / . /7

1.8751 8 1 -2 2 48.51

1.8326 2 0 -3 1 49.71

1.8311 "J 1 -3 1 49.75

1.R226 3 3 -2 1 50.00

1.7857 1 -4 1 0 51.11

1.7781 1 -2 3 0 51.34

1.7728 1 2 0 2 51.51

1.7b46 3 4 0 0 51.77

1.7276 2 -4 1 1 52.95

1.7215 1 -1 -3 1 5o. 16

(triclinic) - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 /)

1 .7134 2 -2 -2 2 53 . 43

1 .7097 4 -3 -1 2 53.56

1 .7001 1 2 -2 2 53 . 86

1 . 6970 4 1 3 0 53.99

1.6395 3 -1 3 1 5b . 05

1.6091 2

t 3 0 57.20

1 .5060 1 -2 2 57.24

1.5992 1 -2 3 1 57.59

1.5746 4 2 1 2 56.57

1 . 5632 2 -4 2 1 59.05

1 . 5599 1 3 -1 2 59 .lb

1 .5340 1 -1 -3 2 60.26

1 .5260 2 -4 0 2 60.63

1 . 5213 2 4 -2 1 60 . 84

1 . 5081 1 ~3 -2 61.43

1 . 5073 1 3 0 2 61 .47

1.4987 2 -3 2 2 61.8b

1 . 4-872 4 1 2 d 62.39

1 .4763 2 2 -3 2 62.90

1 .4759 1 -2 — 1 3 62.92

1 .4d54 1 1 -1 3 63.43

1.4569 2 -4 -1 2 d3.84

1 .4396 2 -1 -2 0 b4.70

1 .4372 2 -5 1 0 64.82

1.4341 2 3 2 1 64.98

1 . 4278 2 1 0 3 65.30

1 .4228 -2 -3 2 65.56

1.4107 1 4 1 1 66. 19

1 .4099 1 1 -4 1 66.23

1.4033 1 -4 -2 1 66. 58

1 . 3834 0 1 3 67.39

1.3848 1 -3 0 3 67.59

1.3767 0 4 0 68.04

1.3705 1 -5 2 0 66.39

1.3b90 1 2 -4 1 68. 4d

1 .3643 1 -3 -3 1 68 .75

1 - n 1

J. • U 1 4 -3 1 1.3506 2 -1 3 69.54

1. 3413 2 3 1 70.10

1 .3328 4 -1 2 70.61

1.3313 -5 -1 1 70.70

1.3140 2 -2 3 71.78

1 . 30 54 0 3 2 72.33

1.3036 -5 0 2 72.44

1 .2999 2 0 -3 3 72.66

85
Azobenzene, C H N (monoclinic)

Structure

Monoclinic, P2i /a (14), Z=4 [Brown, 1966]

Lattice parameters

a=12.144, b=5.756, c=15.397A, 3=114°8'

(published value: c=15.396) [ibid.]

Scattering factors

H° , C° , N° [3.3.1A]

Thermal parameters

Anisotropic for carbon and oxygen, isotropic for hydroqen [Brown, 1966]

Density

(calculated) 1.230 g/cm°

Scale factor

1.478 X 10"

' Additional patterns

' l.PDF card 3-0172 [Socony-Vacuum, Paulsboro, N.J.]

Reference

Brown, C.J. (1966). A refinement of the

' crystal structure of azobenzene. Acta

Cryst. 21, 146-152.

Calculated Pattern (Peak heights)

d (A) I hkl

A = 1.54056 A m.06 6 a 0 1 6 .28

7. 02 36 0 0 2 12.60

5. 60 13 2 0 -2 15 .80

5. 51* 12 2 0 a 15 .98

5. 32 10 0 1 1 16 .6<4

5. 11 1 00 1 1 0 17.3*4

63 2 0 -3 19.16

'4. 56 70 2 0 1 19 ."46 '4.53 95 1 1 1 19 .56

'4. <45 77 0 1 2 19.92

^4. 18 214 2 1 -1 21.26

'4. 02 15 2 1 -2 22 .1 2 3. 99 5 2 1 0 22.2*4

3. 83 50 1 1 -3 23 .20

3. 80 61 1 1 2 23 .35

3. 7H 74 2 0 -'4 23 .80

3.68 66 2 0 2 2<4 .1 6 3.63 m a 1 3 2«4 .'4 8 3.61 9 2 1 -3 24 .66

3.57 •4 2 1 1 2«4 .90

Calculated Pattern (Peak heights)

d (A) / hkl 0 A = 1.54056 A

3.51 15 0 0 4 25 .3 4 3. 292 11 3 1 -2 27 .06

3.285 8 3 1 -1 27 .1 2 3.188 32 1 1 -4 27.96

3.16 3 7 1 3 28 .1 4

3. 13*4 5 2 1 -4 + 28 .4 6 3. 099 26 2 1 2 28 .78

3. 062 17 2 0 -5 29 .1 «f 3. 03 5 4 4 0 -2 29 .4 0

3. 01 9 8 2 Q 3 29 .55

2. 998 10 0 1 4 29 .7 8 2.978 2 4 0 -3 29 .98

2.870 3 3 1 -4 31 .14

2. 81 9 1 0 2 1 31 .72

2. 788 1 1 2 -1 32.08

c » fU i 4 2 1 -5 7 7 1 :> J J . 1 ^ 2. 685 9 1 1 -5 33 .34

2. 679 8 1 2 1 33 .42

2. 67<4 8 2 1 3 33 .48

2. 66*4 6 0 2 2 33 .52

o c ri fi /L • OH H 2 4 1 -3 a .0 0 2.630 2 4 1 -1 34 .05

2. 600 3 2 2 -1 34 .46

2. 560 4 2 2 -2 35 .0 2 2.538 2 3 1 2 35 .3 4

3 1 2 2

71^, D lA 2.497 3 4 1 0 35 .94

2.452 1 0 2 3 35 .62

?. 44 4 1 2 2 -3 36 .7 4 2. 343 5 2 1 -6 38 .38

2.336 5 3 2 -1 + 38.50

2. 315 3 4 0 -6 38 .86

2. 279 2 4 0 2 39 .50

2. 271 2 3 2 0 39 .6 5 2.267 1 2 2 2 39.7 2

2. 25 8 2 3 1 3 39 .9 0 2.18 3 1 5 1 -4 41 .32

2.15 9 I 0 1 6 41 .6 0 2. 15 7 3 2 1 41.8 4 2.119 1± 14 1 2 42 .6 4

2. 097 2 2 2 -5 43.10

2, 089 1 4 2 -2 43.28

2.06 9 4 5 1 0 43.72

2.047 1 4 0 3 44 .22

2. 035 1 3 1 -7 44 .4 8

2. 01 7 1 3 2 2 44 .90

2. 01 0 4 3 1 4 45 .06

1. 9960 2 4 2 0 45 .40

1. 9565 3 5 1 -6 46.12

1.9529 2 6 0 -5 46 .46

86
Azobenzene, C^pji^ (monoclinic) - continued

Calculated Pattern (Peak heights)

o d(A) / hkl

A = 1.54056 A

X • 3 J D*i 6 0 -1 t4& .8 8 1.92 79 1 1 3 «47 .10

1. 9095 1 6 1 -3 tl .5 8 1.9020 2 2 2 t '47 .7 8 1. 890e 3 1 2 -6 48 .08

1 . 88'*2 C. 2 5 48 .2 6 1.86 82 2 n Q -8 > 48 .70

1.8582 1 1 3 -2 48 .98

1.81469 1 Q 0 49 .30

1. 8399 2

i\ 0 49 .50

1. 82 06 5 3 1 -8 50 .06

1.8018 2 2 1 D 50 .62

1.79'45 1 1 3 2 50 .84

1. 7775 1 H 1 -8 51 .36

1. 7527 2 1 4 52 .14

1. 7^65 1 2 2 -7 52 .34

1 . 71 9.7 1 3 2 53 .22

1. 7066 1 2 3 53 .66

1.65 93 1 7 1 -14 55 .32

'i

ll

Calculated Pattern (Integrated)

d (A) / hkl c A = 1.54056 A

1 4 .05 5 0 0 1 6.28

7.03 32 0 0 2 12.59

5.61 12 2 0 -2 15.80

5.54 11 2 0 0 15.98

5.33 9 0 1 1 16.5 3 5.12 2 1 -1 17.30

5.11 100 1 0 17.35

4.63 44 2 -3 19.15

4.56 15 1 -2 19.45

4.56 46 2 I 19.146

4.53 8 2 1 \ 19.56

4.45 78 3 2 19.92

4.18 25 2 -1 21.25

4.02 15 2 -2 22.12

3.99 3 2 1 0 22.25

3.83 4 9 1 - 3 23.2 0 3.80 59 1 2 23.3 6 3.74 81 2 -4 23.7 9 3.68 70 2 2 24.16

3.63 13 0 1 3 24.4 8

3.61 7 2 -3 24.66

3.57 3 2 1 24.90

3.51 16 0 4 25.3 3 3.293 1

1

3 -2 27.05

3.283 2 3 1 -1 27.1 4 3.189 35 1 -4 27.96

3.168 6 1 3 28.1 5 3.135 3 2 -4 28.4 5 3.134 2 3 -3 28.4 5 3.101 30 2 1 2 28.77

3 . Ud ^

1 Q 2 n _ c 3.036 3 4 n _ o

c 29.40

3.020 3 2 n

» 29.56

2.999 11 0

1X b 29.77

2.977 1 4 0 -3 29.99

1 Q c

riJ 3 X • J 3 2.869 4 3

1X — ti 31.15

2.819 1 0 2

1X 31.71

2.788 1 1 2 32.38

2,703 5 2 1 -5 33.1 1 2.686 1 1 2 -2 33.3 3 2.685 7 1 1 -5 33.34

2.685 2 4 1 -2 33.3«i

2.680 2 1 2 1 33.40

2.674 6 2 1 3 33.48

2.663 5 0 2 2 33.62

2.644 2 4 1 -3 33.67

2.631 3 4 1 -1 34.05

2.601 4 2 2 -1 34.46

2.560 4 2 2 -2 35.02

87
Azobenzene, C^^^qN.

Calculated Pattern (Integrated)

o r} /A) T hkl

A = 1.54056 A

2.538 2 3 1 2 35. 3 3 2.503 3 1 2 2 35. 85

2.<t96 2 •» 1 0 35. 94

2.«»52 1 0 2 3 36. 52

1 2 2 -3 36. 74

2. 3i»t 5 2 1 -6 38. 3 8 2.339 1 3 2 -2 38. 4 5 2.336 3 3 2 -1 38. 5 1 2. 320 1 2 1 •» 38. 78

2.315 3 (« 0 -6 38. 87

2.279 1 « 0 2 39. 5 1 2.270 1 3 2 3 39. 57

2.267 \ 2 2 2 39. 73

2.257 2 3 1 3 39. 91

2.184 2 5 1 -U 1

3 I 2.159 1 0 1 6 11

5 0 2.158 1 3 2 1 41. 83

2.119 2 1 2 42. 53

2.097 2 2 2 -5 43. 10

2.039 1 2 -2 43. 28

2.058 5 1 0 43..7 3 2.046 1 «» 0. 3 44..2 3 2.035 1 3 1 -7 44..47

2.017 1 3 2 2 44 .50

2.010 t 3 1 «» 45 .07

2.008 1 6 0 -f» 45 .12

(monoclinic) - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

1 .9960 3 4 2 0 45. 40

1 .9567 4 6 1 -6 46. 1 2

1 .95 29 2 6 0 -5 46. 46

1 .9365 1 6 0 -1 46. 8 8

1 .9279 1 4 1 3 47. 1 0

1 .9092 1 6 1 -3 47. 59

1 .9023 2 2 2 4 47. 77

1 .8903 3 1 2 -5 48. 38

1 .88 39 1 1 2 5 48 . 2 7 1.8585 2 4 0 -8 48. 59

1 .8585 1 6 0 -6 48. 59

1.8571 1 3 2 3 48. 73

1 .8584 1 1 3 -2 48. 97

1.847i 1 6 0 3 49. 2 9

1.81101 2 4 0 4 49. 4 9 1.8249 1 5 2 -4 49. 94

1 .8209 s 3 1 -8 50. 05

1.8131 1 2 3 0 50. 28

1 . o U 1 0 2 2 1 6 50, 53

1 .7945 1 1 3 2 SO. 84

1.7773 1 4 1 -8 51. 37

1.75 27 2 4 1 4 52..14

1 .7462 1 2 2 -7 52,.35

1 .7199 1 3 2 4 53, 21

1.7069 1 2 3 -4 53,.65

1 .65 9ft 1 7 1 -4 55..3 1
Beryllium Calcium Oxide, Be Ca,,0„ (cubic^

Structure

Cubic, F43m (216), Z=4 [Harris and Yakel,

1966] .

Lattice parameters

a=14.024±0.005 k

(published value, 14.023 A [ibid.])

Atomic positions

The parameters used are those in table 2 [ibid.]

Scattering factors

Be^: Ca^^ [ O" [3.3.1A]Be^* Ca^* [Cromer and Waber, 1964]

Thermal parameters

Overall temperature factor=0 .41679 [Harris and Yakel, 1966]

Density

(calculated) 2.64 g/cm^ [ibid.]

Scale factor

85.75 X 10*

Reference

Cromer, D.T. and J.T. Waber (1965). Scattering factors computed from relativistic Dirac-Slater wave functions. Acta

Cryst. 18, 104-109.

Harris, L. A. and H. L. Yakel (1966). The

crystal structure of calcium beryllate,

CaiaBei^Osa, Acta Cryst. 20, 295-301.

Calculated Pattern (Peak heights)

d (A) / hkl 2d(") ^ A = /. .34036 A 8.10 1 00 1 1 1 10 .9 2 7.01 26 2 0 0 1 2 .6 2

> . 96 34 2 2 0 1 7 .6 8

«» . 23 6 3 1 1 21 .00

05 3 2 2 2 21 .94

3.51 14 0 1) 0 0 25 .38

3.218 13 3 3 1 27 .70

3.136 15 n 2 0 28 .44

2. 863 21 «4 2 2 31 .22

2.699 19 3 3 3 » 33 . 1 6

2 . * 79 7 Q J J

i( 14 0 35 .20

2.371 3 5 3 ] .92

2. 338 38 b, 14 2 + 38 .48

2.21 7 3 6 2 0 40 .66

2.139 1 5 3 3 42 .22

2. ii** n b 2 2 42 .74

2. 021 51 1 H 4 44 .7 4 1.96«»1 l** 5 5 1 46 . 1 8 1.9'»50 6 0 46 .66

1 . 87140 6 6 H 2 48 .54

1 . 8261 9 7 3 1 •f 49 .90

1 . 7527 17 8 0 0 52 .14

1 . 71 31 7 7 3 3 53 .4 4

1 . 7008 7 8 2 0 53 .86

1 .6527 Ifl 8 2 2 55 .56

1.6195 5 5 5 56 .80

1 . 6086 3 6 2 57 .22

1.56 81 6 8 (| 0 58 .84

1.5392 1 9 1 1 60 .06

1 .5299 1 8 H 2 60 .46

1 . '95 1

1X g 62 .02

1 .'»313 <t e n (| 6 5 .12

1 .'»094 1 7 7 1 -f 66 .25

1 .'»023 3 8 6 0 66 .64

1. 3750 2 8 6 2 68 .14

1 . 3558 g 9 5 1 -f 69 .24

i.s^gs 2 6 6 6 + 69 .62

1 .3076 1 9 5 3 72 . 1 8

1 . 3020 3 10 4 0 72 .54

1 .2395 6 8 8 0 76 .8 4 1.2253 2 9 5 5 + 77 .90

1 .2206 8 8 2 78 .26

1 .1895 9 7 3 80 .72

1 .1853 10 6 2 31 .06

1 . 1687 12 0 0 82 .46

1 .1568 7 7 7 * 83 .50

1 . 1376 12 2 2 * 85 .24

1. 1087 12 4 0 88 .02

1 . 098'4 9 9 1 89 .05

1 .0951 5 12 <t 2 * 89 .40

89
Beryllium Calcium Oxide, Be Ca 0 (cubic) - continued

Calculated Pattern (Peak heights)

o d(A) / hkl 2e(°)

1 . 0820 1 10 8 2 90.78

1.0724 1

1 i c Q 1 ft 7

1 . 06 94 ? 1 u

CD <^7 1 fi 1.0570 4

If

1 . 04 8 1 1

1 1 1 i 7 7J 3 M • b u

1 .0333 3 12 6 2 96.32

1 . 02 5 5 1

1 X 1 O

7 J. J ^ >^ 7 ft 1.0017 1

1 2 If 1 00 .52

. 9 8 1 M

2 1 0 1 n 7 + J. !J -> o J

. 96 32 7

1 7 QO

7 + 1 IP. 7 n

. 9542 1 lU la 4 + 107.66

• jH f f 1 1 1 7 7 + 1 08 .74

• Q 7 T Q 3 J u o 1

1 7 i o ( 111 "7 n

• 3 iC fj<L 1

1 H 1 1 T in

• ^ i. ^ J 4

1

'1 b + 1lie1 D . noU o

. 8978 1 12 8 6 116.18

ft fl t: *j • O O D ^ 1

1 5 5 1 + 1 20 .96

ft 7 C

1

1 6 G 0 12 3.00

fl Cl Q 7 1 2

1 n 4 + 124.66

• OD J i 1 1 b

->

<!: + 126.36

. 85 66 1 14 6 6 128.10

.85 Oi 1 u

1 Q a 1 CTD • O O

. 84 57 2 15 5 5 + 131.24

. 8264 '?

C. 16 4 4 * 137.54

. 8207 2 12 1 2 2 + 1 39.62

.8151 lb 6 2 + 141.82

.8113 17 3 1 + 143.52

. 8097 14 10 2 + 144.10

. 8043 12 1 2 4 146 .54

. 8004 17 3 3 + 148,4 6

. 7840 2 16 8 0 158.56

. 7791 4 16 8 2 * 162.74

I

Calculated Pattern (Integrated)

o d (A) / hkl 0 A = 1.54056 A

8.10 100 1 1 1 10 .92

7.01 7 7 2 0 0 12 .6 1 4.96 7 Q JO 2 2 0 17 .87

4.23 7/ 3 1 7 n

4 . 05 2 2 2 21 .94

3.51 51 4 0 0 25 .38

3.217 1 7 3 3 1 27 .70

3.136 1 Q 4 2 0 28 .44

2.863 7Q 4 2 2 7 1 J 1 . ^ c 2,699 5 1 1 33 .17

2 » 69 9 16 3 3 3 33 .17

2.479 -> b 4 4 0 36 .20

2.370 j[f 5 3 1 37 .92 ! 2.337 ii g Q ft U ft • 4 0 2.337 Q 1 D 1 4 4 2 38 .4 8 2.217 5 6 2 0 40 .65

2.139 1 5 3 3 42 .22

^ . 1 1 *t 5 6 2 2 42 .7 3 ? n ? (1 79 fl /IH 44 .73

1 . ^b J / 3 7 1 i 46 .19

1 .96 37 21 5 5 1 46 .19

1 Qti Uft 1 » 7*t HO 5 6 4 0 46 .67

1 ft 7 £i n 1

6 4 2 48 .54

1 ft 7 "^^i 11 1i 49. 9 1

1 A 7 cr o 4 5 S 3 49. 91

1 .75 30 29 8 0 0 52. 1 3 1.7133 1 2 7 3 3 53. 4 3

1 . 70 07 1 2 8 2 0 53. 86

1 .65 27 3 2 3 0 1.65 27 8 6 6 0 55. 56

1.6193 2 7 5 1 56. 8 1 1.6193 5 5 5 . 56 . 8 1

1 .6 087 b 6 6 2 57. 22

1 . 56 79 1 1 1 i. g (4 nu DO. 0 c 0 D 1.53 93 11 9 1 1 60. 05

1.5301 2 8 4 2 60. •* 5 . 1.49 50 3 6 6 4 62. 03

1 4 1 8 8 4 4 65. 1 2

1 . ^ U 3 J 1 1 7 1 66 . 2 6

1 7 5 5 66. 26

1 .4024 5 8 6 0 66. 6 3 1.3752 3 8 6 2 68. 1 3

1 .35 57 7 9 5 1 69. 24

1 . 35 57 4 7 7 3 69. 24

1.34 95 2 10 2 2 69. 6 1

1 . 34 95 2 6 6 6 69. 6 1

1 . 3077 2 9 5 3 72. 1 7

1 .3021 6 10 4 0 72. 54

1 .2802 1 10 4 2 73. 98

1 .2645 1 7 7 5 75. 05
Beryllium Calcium Oxide, Be. Cdt,.0^ (cubiO - continued

Calculated Pattern (Integrated)

I ° d (A) / hhl 2 6C)

X = 1.54056 A

1.2396 12 8 3 0 76 . 84

1.2253 1 11 3 1 77 . 90

1.2253 3 9 5 5 77. 90

1 1.2206 6 8 3 2 76 . 2 6

' 1.2206 3 10 4 4 78. 26

1.1895 1 1

1

3 80. 7 2 1.18 95 1 9 7 3 80 . 72

1.1852 12 10 6 2 81 . 07

1.1687 2 12 0 0 82 . 4 6

1 .1567 1 11 5 1 83. 5 1

1.1567 2 7 7 7 83 . 5 1

1 1.1375 4 12 2 2 85 . 2 5

1 1.1375 1 ID 6 4 85. 25

1.1087 2 12 4 0 88 . 0 2

' 1.0984 1 9 9 1 89. 05

1 .0951 7 12 4 2 89. 4 0 1.09 51 5 8 8 6 89. 40

1.0820 2 10 8 2 90. 78

1.0721 1 11 5 5 91. 8 2 1.0693 4 10 6 6 92. 1 7

; 1.0571 10 12 4 4 93. 55

, 1.0482 2 1

1

7 3 94 . 5 9

1 .0339 7 12 6 2 96. 3 3 1.0255 2 13 3 3 97. 37

1 .0255 1 3 g 5 97 . 37

1.0121 1 oo

oo

oo 99. 1 2

1 .0017 2

1 7 co

fl*# 100. 5 2 .9819 2 14 2 2 103. 35

.98 19 3 ID 10 2 103. 35

.96 32 1 1

4

(( Q 106. 21

! .9632 4 12 8 2 106 .2 1 .9542 3 10 1 0 14 107 .65

.9542 1 14 4 2 107,.6 5 .94 76 1 13 7 1

1 OS .75

.94 76 1 13 5 5 108 .75

.94 76 2 11 7 7 1 08 .75

.9370 1 12 8 4 1 10 .58

.93 08 2 13 7 3 111.69

.9308 1 15 1 1 111 .6 9

. .9308 1 11 9 5 1 11 .69

.9288 1 14 4 4 1 12 .07

.9207 1 14 6 0 113 .5 7 .91 29 3 14 6 2 1 15 .08

.9129 8 10 10 6 1 15 .08

f .8978 3 12 8 6 118 .18

.8852 2 15 5 1 120 .96

.9852 1 11 11 3 120 .96

.8765 3 16 0 0 123 .00

.8714 1 15 5 3 124 .24

! .86 97 3 12 10 4 1 24 .6 6

Calculated Pattern (Integrated)

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

.8697 2 14 8 0 1 24 .6 6 .86 31 3 16 2 2 126.36

.86 31 1 14 8 2 126.36

.8582 1

1 3 7 7 127.66

.85 66 3 14 6 6 128.10

.3603 4 16 4 0 1 29.88

.84 57 2 13 9 5 131.24

.84 57 3 15 5 5 131.2 4 .84 41 2 16 4 2 131.7 1 ,8381 1 12 1 0 6 1 33.5 9

.8336 2 15 7 3 1 35.0 3 o8264 5 16 4 4 137.54

.8264 1 12 12 0 137.5 4 .8207 8 12 I 2 2 139.6 3 .8207 2 16 6 0 139.6 3

.81 51 3 16 6 2 141.81

.8151 2 14 8 6 141.81

.81 10 1 13 1 1 3 143.5 2 .81 10 2 17 3 1 14 3.5 2 .8110 2 15 7 5 143.52

.8097 15 14 10 2 144.11

.8097 2 10 10 10 144.11

.8043 3 12 12 4 140.54

.8004 2 1 5 9 1 14 8.47

.8004 2 17 3 3 148.4 7

.7939 1 14 10 4 151.95

.7902 1 15 9 3 1 54 .24

.7840 14 16 8 0 158.56

.7803 2 17 5 3 161.60

.7803 1 15 7 7 161.6 0

.7791 4 12 12 6 152.7 3 .7791 1 18 0 162.7 3 .7791 8 14 8 8 162.7 3 .7791 17 16 8 2 162.7 3
Beryllium Niobium, Be Nb (cubic)

Structure

Cubic, Fd3m(227), Z=8 [Sands et al, , 1959]

Lattice parameters

a=6. 535±0,002A [ibid.]

Scattering factors

Nb° [3.3. IB]

Be° [3,3.1A]

Thermal parameters

Isotropic [Sands et al., 1959]

Density

(calculated) 5.28 g/cm= [ibid.]

Scale factor

11.88 X 10*

Additional patterns

1. PDF 12-593 [Wright Air Development Center,

Dayton, Ohio].

Reference

Sands. D,E, . A, Zalkin, and O.H. Krikorian (1959).

The crystal structures of NbEe, and NbBcs 5 Acta Cryst, 12, 461-464.

Calculated Pattern (Peak heights)

d (A) I hkl

A = 7.5405 A 3.113 100 1 1 1 23.56

2.311 78 2 2 0 38.94

1.9705 54 3 1 1 46.02

1.6337 8 4 0 0 56.26 1.4990 12 3 3 1 61.84

1.3339 18 4 2 2 70.54

1.2576 11 5 1 1 + 75.54

1.1552 6 4 4 0 83.64

1 . lU4o / 5 3 1 88.42

1.0332 7 6 2 0 96.40

0.9966 3 5 3 3 101.22

.9432 1 4 4 4 109.50

.9151 4 7 1 1 + 114.64

.8733 10 6 4 2 123.78 j .8508 9 7 3 1 + 129.74 '

.8169 2 8 0 0 141.10

• 7984 2 7 3 3 149.50 i

I

Calculated Pattern (Integrated)

d (A) / hkl 26(n

A = 7.5405 A 3.773 100 1 1 1

\ 23.56 1 2.310 95 2 2 0 38.95

1.9704 68 3 1 1 46.02

1.6338 12 4 0 0 56.26 i 1.4992 19 3 3 1 61.83

j 1.3340 29 4 2 2 70.54 ^ 1.2577 5 1 1 75.53

1.2577 5 3 3 3 75.53

1.1552 11 4 4 0 83.63

1.1046 13 5 3 1 88.42

1.0333 U 6 2 0 96.40

0.9966 8 5 3 3 101.23

.9432 3 4 4 4 109.49 . .9151^ 5 7 1 1 114.65

.9151 5 5 5 1 114.65 ;

.8733 26 6 4 2 123.78

.8508 17 7 3 1 129.74

.8508 8 5 5 3 129.74

.8169 6 8 0 0 141.10

.7984 9 7 3 3 149.49
Cadmium Nitrate Tetrahydrate, Cd{nO^)^-'\H^O (orthorhombic)

Structure

Orthorhombic, Fdd2 (43) ,Z=8 [Matkovic et

al., 1966]

Lattice parameters

a=5.828±0,005, b=25 . 86±0 . 03 , c=ll,002±

O.OOSA [ibid.]

Scattering factors

0'^ , N° [3.3.1A]; Cd° [3.3.1B]

Thermal parameters

Isotropic. Cd(l) 2.2; 0(2) 3.0; 0(3) 5.5;

0(4) 4.3; 0(5) 4.7; 0(6) 3.7; N(7) 3.1

Density

(calculated) 2.47 g/cm^ [Matkovic et al.,

1966]

Scale factor

67.04 X 10*

Additional patterns

l.PDF card 1-0242 [Hanawalt et al. 193 8]

Reference

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

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

457-513

.

Matkovic, B., B. Ribar, B.Zelenko, and S.W.

Peterson (1966) .Refinement of the structure of Cd(N03 )2 •4H3O, Acta Crvst. 21,

719-725.

Calculated Pattern (Peak heights)

d(A) / hkl 29C')' 0 A = 1.54056 A

6. 46 28 u 4 0 13.70

5. 06 1 CO 0 2 2 + 17 .52

4. 42 46 1 3 1 20 .0 8 3. 65 24 1 5 1 24 .3 8 3. 333 3 n 6 2 26 .2 4

3.232 5 0 8 0 27 .5 8

3. 08 3 8 1 1 3 28 .9 4 3.00 2 13 1 7 1 23 .7 4 2. 92 1 15 1 3 3 30 .5 8 2. 84 3 1 2 2 0 31.4 4

2. 75 1 4 0 0 4 32.52

2.66 2 16 1 5 3 + 33.6 4 2. 574 8 2 0 2 34 .6 ? 2. 53 1 2 0 4 4 35 .4 4 2. 525 3 2 2 2 35 .52

2. 509 4 1 9 1 35 .76

2. 41 4 6 2 6 0 37 .22

Calculated Pattern (Peak heights)

0 d(A) / hkl

A = 1. 54056 A

2. 393 8 2 4 2 37 .5 6 2. 377 3 1 7 3 37 .6 2 2. 34 a 9 Li 1 0 2 36 .4 4

2. 21 1 1 2 6 2 43.7 8 2. 155 1 0 1 2 0 41.8 8 2. 13 9 7 1 1 1 1 42.2 2 2.108 5 1 9 3 42.8 6 2. 095 5 0 8 4 43.14

2. 052 2 1 1 5 44.10

2. 01 4 9 2 8 2 44.98

2. 002 5 1 3 5 45.2 6

1. 97bi 7 2 2 4 45 .8 8 1. 93 41 3 2 1 0 0 4o .9 4

1 . 91 26 2 1 5 5 47 .50

1. 90 80 3 3 1 1 47 .5 2 1. 8740 3 1 1 1 3 48.5 4

1 . 86 75 4 3

V

1 48 .7 2 1. 8553 1 1 3 1 49.06

1. 8145 6 2 6 4 + 50.24

1. 7984 3 1 7 5 50 .7 2 1. 79 38 3 3 5 1 50 .8 6

1. 75 09 1 U 1 4 2 52.20

1. 71 31 2 3 1 3 53 .4 4

1.6961 2 0 1 2 4 54 .0 2 1. 68 74 1 0 5 6 54 . 3 2

1 . 68 34 2 3 3 3 54.46

1.6749 2 1 1 3 3 +

C /I "7 C

1 . 65 27 1 ^ 1 2 2 bD . 3 b

1. 6348 1 1 1 5 1 56 .2 2 1. 62 95 2 3 5 3 C It 0

1 . 58 24 1 2 1 0 4 58.26

1. 55 99 1 2 1 4 0 59.18

1. 55 66 1 7 7 3 b9 . 3 2

1. 5523 1 2 0 6 59 .50

1. 54 85 1 1 1 1 5 59 .6 6

1. 50 92 1 4 6 61 .38

1. 5070 1 1 1 5 3 61.4 8 1.4947 1 1 3 7 + 62 .0 4

1. 4840 1 3 1 1 1 62 .5 4 1. 4563 1 1 5 7 63.8 8

1. 45 40 1 3 1 5 63 .3 8 1. 43 05 1 1 1 3 5 65.16

1. 3993 7 2 8 6 + b6 .8 0

1 . 3934 1 0 1 5 4 57 .1 2

1 . 3901 1 G 1 8 2 67 .30

1. 36 90 1 2 1 b 2 66 .4 8 1. 33 86 1 4 6 2 70 .2 6

1. 29 93 1 3 9 5 + 72 .7 2

1. 23 76 1 4 1 0 2 + 76 .98

1 .1951 1 4 8 4 + 80.26
Cadmium Nitrate Tetraliydrate, Cd(NO^y 4H2O (orthorhombic) - continued

Calculated Pattern (Integrated)

d (A) I

2d('')

0 X = 1.54056 A

6. tS 33 u H U 1 ^ . D ^

5. 06 1 00 022 17.51

5. 05 '3 1 1 1 17 .5 4 60 1 3 1 20.07

3. 65 33 1 5 1 24 .37

3.39 3 5

n c 0 U 0 26.25

3. 23 3 7 8 0 27,57

3. 08 2 12 1 1 3 28 .95

3. 00 2 18 1 7 1 29 .74

2. 92 0 23 1 3 3 30.59

2. 8H 3 2 2 2 0 31 .4 4 2. 75 0 7 0 0 <4 32.5 3 2. 66 1 23 1 5 3 33 .6 5 2. 65 7 2 2 4 0 33 .71

2. 575 1? 2 0 2 34 .8 1

2. 53 1 2 0 4 4 35 .4 4 2. 52 6 3 2 2 2 35 .5 2 2. 50 9 6 1 9 1 35.75

2. HI H 9 2 6 0 37.22

2.i32 13 2 4 2 37 .5 7

2. 37 6 37.8 3 2. 3^ 0 14 0 10 2 38 .4 3 2. 21

1 2 6 2 40.79

2. 15 5 1 0 12 0 41.8 9 2. 13 9 12 1 11 1 42.22

2. 109 7 19 3 42 .8 5 2. 095 8 0 8 4 43.15

2. 05 2 3 1 1 5 44 .09

2. 01 ^ It 2 8 2 44 .97

2.00 2 7 1 3 5 45.25

1. 9767 12 2 2 4 45 .87

1 . 93 H2 5 2 10 0 46.94

1. 91 26 3 1 5 5 47.5 0

1. 90 79 3 3 1 1 47,62

1. 87tD 5 1 11 3 48.5 4

1. 86 76 5 3 3 1 48.7 2

1. 85 56 3 1 13 1 49.05

1. 81 55 0 2 6 50.21

i.sms 8 2 6 4 50.24

1. 79 82 4 1 7 5 50.7 3

1. 7943 3 3 5 1 50.85

1.7511 2 0 14 2 52.1 9 1.71 29 3 1 3 53.45

1. 6988 2 3 7 1 53.9 3 1. 6963 3 0 12 4 54.01

1. 58 73 2 0 6 6 54 .3 2 1.68 36 3 3 3 3 54 .4 5 1. 67it8 3 1 13 3 54 .76

1. 67 3'« 1 1 9 5 54 .8 1 1. 65 25 2 2 12 2 55.56

Calculated Pattern (Integrated)

d {A) / hkl

A = 1.54056 A

1. 6348 2 115 1 56 .22

1. 62 93 2 3 5 3 55 .4 3 1. 59 24 1 3 9 1 57.86

I. 58 22 2 2 10 4 58 ,27

I. 5601 2 2 14 0 59.17

1 . 55 68 1 3 7 3 59 . 3 1 1. 55 20 1 2 0 6 59.51

1. 5487 1 1 11 5 59 .65

1. 51 49 1 1 1 7 51.12

1. 50 91 2 2 4 6 51.38

1 . 50 71 1 115 3 51,4 7

1. 4956 2 0 10 6 61,99

1. 4945 ? 1 3 7 62.05

1. 48 3S 2 3 11 1 62.55

1.4561 2 15 7 63 .8 8

1. 4540 3 15 63 .98

1 . 43 60 J 3 3 5 54 .8 8 1. 43 05 113 5 65.15

1 . 42 13 4 4 0 55 .6 3

1 . 40 37 1 7 7 66 .5 6

1 . 40 18 3 5 5 66 .6 6 1.40 01 } 4 2 2 66.75

1.3991 2 8 6 65 .8 1 1. 39 35 0 16 4 67.12

1. 39 00 1 0 18 2 67 .30

1 . 37 89 717 1 3 15 1 0 f . ^ <: 1. 3689 2 16 2 58 .4 8

1. 35 70 I 2 14 4 59 .17

1. 33 86 4 6 2 70.25

1. 32 83 I 4 8 0 70.89

1. 31 59 119 1 71.66

1. 29 96 J 3 13 3 72.70

1. 29 90 3 9 5 72 .74

1 . 28 85 2 18 0 73.42

1. 28 07 3 15 1 73 .9 5

1.2655 0 8 8 74.9 9

1 . 26 27 } 4 4 4 75 . 1 8 1. 25 94 2 12 6 75.4 2

1. 23 80 3 11 5 76.9 5

1 . 23 80 2 2 8 76.95

1. 23 69 4 10 2 77.04

1.22 34 1 17 5 78 .04

1. 1961 4 8 4 80.18

1.1949 2 6 8 80.27

1. 1751 3 13 5 81 .9 2

1. 1669 2 18 4 82.52

1. 13 53 4 2 6 85.35

1. 12 00 4 14 2 86 .90

1. 11 94 2 16 6 86.95
Calcium Phosphate, beta-pyro-, Ca P 0 (tetragonal)

Structure

Tetragonal, P4i (76), Z=8 [Webb, 1966]

Lattice parameters

a=6.684±0.006, c=24. 145±0 , 015 i [ibid.]

(published value, c=24 . 144±0 . 015 A)

Scattering factors

Ca^% P° [3.3.1A]

O, an average of 0° and O" [3.3.1A]

Thermal parameters

Isotropic [Webb, 1966]

Density

(calculated) 3.128 g/cm^ [ibid.]

Scale factor

8.642 X 10*

Additional patterns

1. PDF card 11-177 [St. Pierre, Dept. of

Mines, Canada, Tech. paper No. 2, p. 105,

1953]

Reference

Webb, N.C. (1966) . The crystal structure of

P-CagPsO,, Acta Cryst. 21, 942-948.

Calculated Pattern (Peak heights)

d(A) / hkl

2 en ^ A = 1.54056 A 6.037 9 0 0 4 14.66

5.847 4 0 1 2 15,14

4.726 16 1 1 0 18.76

4.480 2 0 1 4 19.80

4.401 13 1 1 2 20.16

4.074 5 1 1 3 21.80

3.720 3 1 1 4 23.90

3.448 2 0 1 6 25.82

3.378 12 1 1 5 26.36

3.341 42 0 2 0 26.66

3.309 36 0 2 1 26.92

3.220 56 0 2 2 27.68

3.087 54 0 2 3 28.90

3.064 7 1 1 6 + 29.12

3.017 100 0 0 8 29.58

2.990 23 2 1 0 + 29.86

2.966 37 2 1 1 + 30.10

2.923 18 0 2 4 30.56

2.901 35 2 1 2 + 30.80

2.801 27 1 2 3 + 31.92

Calculated Pattern (Peak heights)

0 d (A) / hkl

^tj( )

^ A = 1.54056 A 2. 786 31 1 1 7 32. 10

2.748 54 0 2 5 32.56

2.679 18 1 2 4 + 33.42

2.572 7 0 2 6 34.86

2.542 23 1 2 5 + 35.28

2.490 1 0 1 9 36. 04

2.400 11 0 2 7 + 37.44

2.352 6 2 2 1 38.24

2.333 20 1 1 9 38.56

2.319 4 2 2 2 38.80

2.267 9 2 2 3 + 39.72

2.260 7 2 1 7 39.86

2.240 14 U d 8 40.22

2.228 8 0 3 0 40.46

2.218 11 0 3 1 40.64

2.201 /I d d 4 40 . 98

2.147 9 0

"XO 3 + 42.04

2.123 11 d 1 8 + 42.54

2.114 4 3 1 0 + 42.74

2.105 9 1 3 1 + 42.92

2.092 14 0 2 9 + 43.22

2 . 086 1

0

0 1 11

2 . 082 8 1 3 2 + 43 . 42

2 . 044 5 1 3 3 + 44 . 28

2 . 038 7 2 2 6 44 . 4?

2.023 5 0 3 5 44.76

2.012 3 0 0 12 45 . 02

1 . 9960 18 1 2 9 + 45.40

1.9910 20 1 1 11 45.52

1 . 9569 9 0 2 10 46 . 36

1 . 9498 1 1 c. d 1 '+C3 . Of

1 .9364 5 1 3 5 + 46.88

1.8784 5 d Jl

1 n 10 48.42

1.8711 6 3 1 6 + 48.62

1.8603 2 2 2 8 48.92

1.8539 13 3 2 0 + 49. 10

1 . 8490 11 3 2 1 49.24

1 . 8343 12 0 2 11 49.66

1 . 8322 12 2 3 2 + 49.72

I . 8064 2 2 3 3 50.48

1.8024 3

1

i. 7 50 .60

1 .7925 2 0 3 8 50.90

1.7692 14 1 2 11 + 51.62

1.7312 5 2 3 5 + 52.84

1.7137 4 0 3 9 53.42

1.6886 4 2 2 10 54.28

1.6840 8 3 2 6 + 54.44

1.6693 3 0 1 14 + 54.96

1.6671 3 0 4 1 55.04

1.6604 4 1 3 9 + 55.28

1.6327 7 3 2 7 + 56.30

1.6232 6 0 2 13 56.66

95
Calcium Phosphate, beta-pyro-,

Calculated Pattern (Peak heights)

o d (A) /

> ' o A = 1.54056 A 1.6200 7 1 1 14 + 56 . 78

1.617'+ Q 1 56 . 88

1 .6066 5 4 1 2 + S7 . n 1.5893 6 1 4 3 + 57.98

1 . 5794 I 3 2 8 + Do •Jo

1 . 5754 5 3 3 0

1 . 5720 i| 3 3 1X RA . (^A 1 . 5623 o 3 3 2 + RQ HA 1.5434 2 0 4 6 59.86

1 . 5366 7f 1 4 5 + An 1 1 . 5322 D 2 2 12 + o u • oo

1 . 5240 QO 3 3 DU • f eL 1.5092 11 0 0 16 OX • OO

1.5039 6 4 1 6 + 61.62

1 .4934 5 0 3 12 + ft? -in

1 .4831 1 2 4 2 62.58

1.4671 5

ii X f 63 . 34

1 .4601 2 2 2 13 63 . 68

1.4572 4 3 1 12 + 63.82

3 2 4 4 + 64 . 14

1 3 3 7 65 . 04

1 il O Li 1 3 1 4 8 + 65.28

1 u.y c.o 1 • H-i b^: 4 2 3 11 + 65.90

1.4011 1 4 2 6 66.70

1 . ^963 2 3 3 8 66.96

1 . 3952 2 1 3 13 67.02

1 . 3930 2 2 2 14 67. 14

1 . 3875 3 4 1 9 + 67.44

1.3750 1 0 2 16 68.14

1 . 3743 c 0 4 10 f\A DO 1 A • 1 O 1.3715 2 2 4 7 f^A DO "^ii • OH

1.3634 2 3 2 f^fK DO • ADO U 1.3599 3 1 1 17 + 1.3460 3 4 1 10 + 69.82

1.3393 1X 4 2 8

1 . 3366 r>c. 3 4 0 + 7 n T Q

1 . 3304 oc.

1 c: 1

7 n 7fi 1 . 3287 4 3 2 +

7 n D ^

1.3194 3 3 3 10 71.44

i.1 • ^1LOO 2 0 1 18 71 .68

1 '^117 2 1 5 0 + 71.92

8 1 4 11 + 72.40

1 . 2904 1X 1 1 18 7o . 30

1.2883 2 4 3 5 + 73.44

1.2805 2 1 3 15 + 73.96

1.2685 3 4 3 6 + 74.78

1.2653 2 1 5 5 75.00

1.2627 3 2 3 14 + 75.18

1.2495 2 0 3 16 76.12

1.2464 3 4 3 7 + 76.34

1.2404 1 3 3 12 76.78

1.2347 2 5 2 2 77. 2Q

Ca.P.O^ (tetragonan - continued

Calculated Pattern (Integrated)

d (A) 7 hkl 2 QC) 0 A = 1.54056 A 6.036 7 0 0 4 14.66

5 . 848 4 0 1 2 15.14

4.726 14 1 1 0 18.76

4 . 480 2 0 1 4 19.80

4 . 401 11 1 1 2 20 . 16

4.076 5 1 1 3 21.79

3, 721 3 1 1 4 23.89

3 , 4.48 2 0 1 6 25.82

3. 378 1

1 1 5 26 . 36

3 . 342 41 0 2 0 26.65

3.310 34 0 2 1 26.91

3 . 221 55 0 2 2 27.67

3 . 086 54 0 2 3 28 . 90

3 , 065 1 0 1 7 29. 11

3 . 064 2 1 1 6 29 , 12

3.018 100 0 0 8 29.57

2 . 989 19 2 1 0 29 . 87

2 . 989 1 1 2 0 29.87

2 . 967 20 2 1 1 30 . 10

2 . 967 15 1 2 1 30 . 10

2.924 17 0 2 4 30.55

2.902 29 2 1 2 30.79

2.902 7 1 2 2 30.79

2 . 802 1 2 1 3 31 .91

2 . 802 26 1 2 3 31.91

2.786 28 1 1 7 32.10

2 . 748 54 0 2 5 32 . 56

2 • 679 t|, 2 1 4

^"^ . 4?

2 . 679 X1 u*T 1 2 4 2.571 0 \j 34 • 87

2.542 7 2 1 5 35.28

? - SUP 11 A

1X 2 5 ^R - Pfl

£1 • H 7 U

1X n 1 9 ntx p . an n c 2 7 ^7 . txu

c.? -• a*+ nu nu »0 c

1X u ^7 as

2.400 4 1 2 6 37.45

^ . •J ^ ^ 2 2 1 38.24

2 . 333 21 1 1 9 38 . 56

2.315 2 2 2 38 . 80

2.271 2 0 1 10 39 . 66

2.267 8 2 2 3 39.72

2.259 5 2 1 7 39.87

2.240 16 0 2 8 40.23

2.228 7 0 3 0 40.45

2.219 11 0 3 1 40.63

2.201 4 2 2 4 40.98

2.150 2 1 1 10 41.98

2.147 9 0 3 3 42.04

2.124 7 2 1 8 42.53

2.124 4 1 2 6 42.53

2.123 1 2 2 5 42.56

2.114 2 3 1 0 42.74
Calcium Phosphate, beta-pyro-, Ca^P^O^ (tetragonal) - continued

Calculated Pattern (Integrated)

o d(A) /

A = 1.54056 0 1 1 U X 1 3 0 42 . 74

^P 1 flA • X u o 3 3 1 42 . 92

^ • 1 U D D 1 3 1

2.092 10 0 2 9 43.21

C- * \J 7 KJ g 0 3 4 43.25

p ,

(-1 Q C ^ • U O J

1X 0 1 11 43 . 35

? n R ? oc 3 1 2 43 • 43

^ . u a 1 3 2 43 . 43

1 3 1 3 44.27

t • u *+ ^ 1 3 3 44 . 27

^ • u D 2 2 6 , 42

o n ^ c; 0 3 5 44 . 76

^ • U 1 £l »

0 0 12 45.02

1.9966 10 1 2 9 45.39

QO 2 1 9

1 3

1 QQ n o X1 ]^ 1 1 X X us . S'^

1 QR"7

1

1 • /

1

Q 0 2 10 Uf^ • ^s

1.9^+95 18 2 2 7 46.55

1 Q"^tf» 1 • y OO 0 C. 3 1 5 46 . 88

i • ^7000 1 3 5 46 . 88

.J 2 X1 n\t 48 • 42

sJ 3 1 6 48 • 62

1.8712 2 1 3 6 48.62

1 • OOUD 1X 2 2 8 48 .91

1 GR'^^fl q 3 2 0 49 .10

1 • oDOo co 2 3 0 49 .10

1 Q R 1 o 1 1 12 uq . 1 7

5 3 2 1 49.26

1 Q "5^/17 i . oO'+ / 1 X 0 2 11 49 .65

/IH 3 2 2 UQ .7?

1 Q X O D UQ . 7?

1 o n R X 2 3 3 Sfl . UA

1.8022 1 3 1 7 50.61

1 Q n o c. 1 3 7 D U • D X

1 . 7925 2 0 3 8

1 • 7733 1 2 2 9 DX • 4-7 1 • 7721 C. 3 2 If D X • «->0

1.7721 3 2 3 (4. 51.53

1.7692 6 2 1 11 51.62

1.7692 8 1 2 11 51.62

1.7313 1 3 1 8 52.84

1.7313 2 1 3 8 52.84

1.7307 2 3 2 5 52.86

1.7307 2 2 3 5 52.86

1.7238 1 0 2 12 53.08

1.7140 5 0 3 9 53.41

1.6889 t^ 2 2 10 54.27

1.6837 5 3 2 6 54.45

1.6837 2 3 6 54.45

1.6699 2 0 1 14 54.94

1.6692 1 1 2 12 54.96

A

Calculated Pattern (Integrated)

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

A = 1.54056 A

X • 00 1 u p 0 4 1

1 .6603 4 1 3 9 55.28

X1 .. hf\ DU nU 0

1X 3 1 9

c; R 0 Q OD • d.o

1 . 6329 gj 3 2 7 R^ PQ

1 . 6329 2 2 3 7 JD • C ^

1 . 6234 5 0 2 13 0 u • 0 J 1.6211 2 1 4 0 56.7i+

1 .6201 1 1 14

1 . 6175 0 4 1 1

C, A Aft

1 . 6175 cp 1X u RA A A

X • D U 0 0

-K 2 2 11 R7 P

1.6067 6 4 1 2 57.30

X1 .• RQnu J 7 U H

1X 1 3 10 S7 QLl 0 4 1 3

c;7 QQ

1 C Q Q 0 cD X

C^7 QO b / . yy

1 R 7 0£. i • D / VD D 3 2 8 58 . 37

1.5791 1 0 4 5 58.39

1 C 7 ~7 <i. 1 2 13 58 . 45

1 C "7 C /I a0 3 3 0 58 e 54

1 C 7 0 1 2

•30

I0

11 58 . 68

1 . bob 3 0 3 11 59.03

1.5622 7 3 3 2 59.09

1.5432 2 0 4 b 59 . 89

1 . DObo 2. 4 1 5 60.16

1 . DObO 7 J. c 60.16

1 c 0 ^ 1 0 2 14 60 . 34

1.5320 3 2 2 12 60.37

1 R 5 R 1 X . D X

1X 2 3 9 bU » b (

1 c: 0 /_i /J 3 3 4 60 .70

X . D^O

/

ItH

1X1X

1 s 1 o bU . (

0

1 c: 0 0 c; 1 1 3 11 c c\ 70 bu . /

y

1.5225 1 3 1 11 60.79

1 R n Q

1

X 0 0 16 b i . oy

1 n x Q p 0 4 7 bl . od

1 . DUO

/

1 b bi . b«5

1 C n "^7 pd 1 4 6 bl . bo

1.4938 1 1 2 14 62.08

1 . 4933 6 0 3 12 62. 11

1 . 4917 1 4 2 1 62 . 18

1 . 4833 1 2 4 2 62 . 57

1 . 4671 4 4 1 7 63. 34

1 . 4671 2 1 4 7 63 . 34

1.4670 2 3 3 6 63.35

1.4603 1 2 2 13 63.67

1.4573 4 3 1 12 63.82

1.4573 1 1 3 12 63.82

1.4508 2 2 4 4 64. 14

1.4502 2 0 2 15 64. 17

1.4330 1 3 3 7 65.03

1.4281 2 1 4 8 65.28

1.4278 1 4 2 5 65.30
Calcium Phosphate, beta-pyro-, Ca^P^O^ (tetragonah - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A 1.413'+ 2 0 4 9 65.79

1 . '+lo3 eL o 2 11 65.90

1.'4163 3 2 1 i 65.90

l.i+Oll 1 4 2 b 66.70

1 .3966 1 3 3 8 66.91+

1.3952 1 1 O i o 67. 02

1.3931 1 2

od. 1 4 67.14

1.3b93 1 0 1 1 ' 67.35

1.3675 3 4 1 9 67.44

1.3675 1 1 9 67.4tf

1 .3753 2 0 66. 12

1.3740 1 0

(1 J.1 nu 66. 19

1.3714 1 2 7 b8.34

1.3634 2 3 2 12 68.30

1.3602 2 1 1 17 66.98

1.3585 2 3 o Q 69.08

1.3171 1 2

1i Id1 A b9.75

1.3'+59 3 4 1 10 69.82

1 . 3394 1 4 2 8 70.21

1.3368 2 3 4 0 70.37

1.3363 1 1 3 I't 70.40

1.3304 3 2 2 15 70.76

1 . 3287 4 4 3 2 70.8d

1 .3237 1 3 4 2 70.86

1 .3194 4 3 3 10 71 .44

1.3152 1 0 1 18 71.70

1.3121 1 3

1 T

i J 71.90

1 . 3108 1 1 U 71.98

1 . 3056 2 4 2 9 72.31

1.3056 1 2 4 9 72.31

1.3052 2 4

-I a. 72.34

1.3048 1 0

Xo -L1 RD 72.36

1.3040 2 4

1X J. 1 72.41

1 . 3040 8 1 4 11 72.41

1 .2904 1 1 1 16 73. 30

1 .2o33 1 4 3 5 73.44

1 .2da3 1 0 5 5 73.44

1.2306 1 1 3 15 73.95

1.2806 1 3 1 lb 73.95

1.2686 2 4 3 6 74.77

1 .2636 1 3 4 6 74.77

1.2651 1 1 5 5 75.02

1.2627 2 2 3 1^+ 75.18

1.2627 1 3 2 1^+ 75. 18

1.2494 3 0 3 16 76. 12

1.2'+&5 1 4 3 7 76.34

1.2'+65 1 0 5 7 76.34

1.2404 1 3 3 12 7o.77

1.2347 2 5 2 2 77.20

1.2282 2 3 1 16 77.68

1.2272 1 1 1 19 77.76

98
Cerium Copper, CeCu (orthorthombic)

Structure

Orthorhombic, Pnnia(62), Z=4 [Cromer et al.

,

1960]

Lattice parameters

a=8.112±0.001, b=5.102±0.001, c=10.l62±0.005A

[ibid.]

Scattering factors

Ce°, Cu° [3. 3. IB]

Thermal parameters

Isotropic [Cromer et al., 1960]

Density

(calculated) 8,23 g/cm^ [ibid.]

Scale factor

13.17 X 10*

Atomic positions

The positions used in these calculations are those in table 5 in the given reference.

Reference

Cromer, D.T., A.C. Larson, and R.B. Roof, Jr. (I960). The crystal structure of CeCug , Acta

Cryst. 23, 913-918.

Calculated Pattern (Peak heights)

d(A) / hkl 26(1' 0 A = 7.5405 A 6.338 3 1 0 1 13.96

4.304 7 1 0 2 20.62

4.055 3 2 0 0 21.90

3.973 9 1 1 1 22.36

3.767 1 2 0 1. 23. 60

3.171 12 2 0 2 + 28.12

3.031 9 2 1 1 29.44

2.822 29 0 1 3 31.68

2.693 1 2 1 2 33.24

2.665 8 1 1 3 33.60

2.614 2 3 0 1 34.28

2.552 35 0 2 0 35.14

2.425 50 1 0 4 37.04

2.386 15 3 0 2 37.66

2.367 9 1 2 1 37.98

2.326 100 3 1 1 38.68

2.317 97 2 1 3 38.84

Calculated Pattern (Peak heights)

0 d (A) / fete/ 9 ft /''\

A = /.5405 /I 2.279 27 0 2 2 39 SO 2.194 15 1 2 2 41.10

2.159 34 2 2 0 + 41. 80

2.112 29 2 2 1 + 42.78

1.9885 27 4 0 1 + /iS S8 1.9835 47 2 1 4 AS 70 1.9762 44 1 2 3 AS 88 1.9713 1 0 5 46 .00

1.9521 4 3 1 3 46.48

1.8841 A 4 1 0 + 48.26

1.8517 1 3 0 4 Zi9 16

1 8391 2 1 1 5 2,_9 S2 1.8205 6 2 2 3 50.06

1.7672 1 4 1 2 51.68

1. 7571 11 1 2 4 52.00

1.7403 3 4 0 3 S2 SZi. 1.7119 3 2 1 5 53./i.8 1.6581 2 1 0 6 55.36

1.6466 5 4 1 3 + 55.78

1.6428 4 1 3 1 55.92 1.6019 2 5 (J 1 57.48

1.5628 5 2 0 6 59.06

1. 5499 2 2 3 1 59.60

1, 5480 2 3 1 5 59.68

1 5ii56 •-f 5 0 2 S9 78

1. 5285 4 5 1 1 60. 52

1. 5199 4 0 3 3 60. 90

1. 5154 3 4 2 2 61.10

1.4986 10 3 2 4 61.86

1 4942 6 1 3 3 62.06

1 4355 3 3 0 6 6/1 90

IS 3 3 1

1 4230 2 3 3 65. SA.

1.4108 5 0 2 6 66.18

1 3963 2 0 1 7 66 .96

1 3Qno 1 2 6 67 30

1 38'i3 J 3 3 2 67 S6

Q

7 4 1 5 67 76

1.3760 9 1 1 7 68.08

1.3672 6 5 0 4 68.58

1.3568 1 5 2 1 69.18

1.3520 2 6 0 0 69.46

1.3402 1 6 0 1 70.16

1.3346 6 2 3 4 + 70.50

1.3219 14 5 2 2 71.28

1.3067 2 6 0 2 72.24

1.3032 2 4 3 0 72.46

1.2998 3 4 0 6 72.68

99
Cerium Copper, CeCu. (orthorhombic) - continued

6

Calculated Pattern (Integrated)

d (A) / hkl 0 A = ;.5405 -4 6.340 2 1 0 1 13.96

4. 306 6 1 0 2 20.61

4.056 3 2 0 0 21.89

3.975 9 1 1 1 22.35

3-1^1 1 2 0 1 23.60

3.175 1 2 1 0 28.08

3.170 11 2 0 2 28.13

3.030 9 2 1 1 2.822 28 0 1 3 31.68

2.693 1 2 1 2 33.25

2.665 9 1 1 3 33.60

2.613 2 3 0 1 34.29

2.551 37 0 2 0 35.15

2.424 55 1 0 4 37.05

2.387 16 3 0 2 37.65

2.367 9 1 2 1 37.99

2.326 100 3 1 1 38.68

2,316 84 2 1 3 38,84

2.280 29 0 2 2 39.49

2.195 17 1 2 2 41.09

2.162 13 3 1 2 41.74

2.159 31 2 2 0 41,80

2.113 6 3 0 3 42.75

2.112 28 2 2 1 42,77

1.9888 25 4 0 1 45.57

1.9874 3 2 2 2 45.61

1.9836 35 2 1 4 /iS 70 1.9764 40 1 2 3 4.^ , 00 1.9715 24 1 0 46.00

1.9524 4 3 1 3 Zl6 Zj7

1.8846 3 4 1 0 48.25

1 . 883 5 2 4 0 2 48.28

1.8515 1 3 0 4 f 7 . J- r 1.8390 2 1 1 y, Q "^2 1.8209 7 2 2 3 . up

1.7670 1 4 1 2 51.69 1.7574 14 1 2 4 ^-1- .77 1.7400 2 4 0 3 S2 SS 1.7117 4 2 1 5 S3 Zl8 1.6579 2 1 0 6 SS 37

1.6469 6 4 1 3 1.6453 1 2 2 4 55.83 1.6426 1 1 3 1 55.93 1.6021 2 5 0 1 57.47

1.5629 6 2 0 6 59.06 1.5500 1 2 3 1 59.59 1.5481 2 3 1 5 59.68

1.5455 4 5 0 2 59.78

1.5285 5 5 1 1 60. 52 1.5199 4 0 3 3 60.90

Calculated Pattern (Integrated)

0 d (A) / hkl 0 A = 7.5405 -4 1.5152 1 4 2 2 61.11

1.4984 13 3 2 4 61.87

1.4939 1 1 3 3 62.08

1.4354 4 3 0 6 64.91

1,4254 17 3 3 1 65./l2

1,4232 15 2 3 3 65.53

1,4110 6 0 2 6 66.17

1.3963 2 0 1 7 66.96

1,3901 7 1 2 6 67.30

1.3851 2 3 3 2 67. S7

1.3819 11 4 1 5 67.75

1.3761 12 1 1 7 68.08

1.3674 8 5 0 4 68.57

1.3567 1 5 2 1 69. 18

1.3520 3 6 0 0 69.46

1.3402 2 6 0 1 70.16

1.3345 8 2 3 4 70 SO 1.3327 1 2 2 6 70.62

1.3249 1 3 3 3 71 09 1.3219 19 5 2 2 71.28

1,3065 2 6 0 2 72.25

1,3031 1 4 3 0 72 LI 1.3000 3 4 0 6 72.67

1.2755 13 0 4 0 74.30

1.2693 3 5 2 3 74.72

1.2680 1 5 0 5 74.81

1.2597 7 4 1 6 7S 39 1.2557 1 0 7S A7 1.2467 2 ]_ 2 7 1.2417 1 2 3 J 76 ^^8

I.24O6 2 QJ

1

j_ 7 7A 7A 1.2186 2 1 1 8 78.40

1.2162 2 4 3 3 78.59

1.2048 2 2 2 7 79.48

1.1833 1 2 4 2 81,22

1.1748 1 3 3 5 81,94

1.1661 2 5 3 1 82.68

1.1629 11 6 2 2 82.96

1.1-58? 4 4 2 6 83.37

1.1371 1 0 2 8 85.28

100
Cesium Cerium Chloride, Cs CeCI (hexagonal)

Structure Hexagonal, P3ml (164),

Marcovich, 1966]

Z=l [Kaatz and

Lattice parameters

a=7.476±0.002, c =6 . 039±0 . 002 A, [ibid.]

Scattering factors

Cl~ [Dawson, 1960]

Cs"^ , C^*'^ [Thomas and Umeda , 1957]

All factors were corrected for anomalous

dispersion using values given by Cromer

[1965]

.

Thermal parameters

Isotropic [Kaatz and Marcovitch, 1966]

Density

(calculated)

3.52 g/cm°

Scale factor

10,44 X 10'*

[Kaatz and Marcovich, 1966]

Reference

Cromer, D.T. (1965) . Anomalous dispersion

corrections computed from self-consistent field relativistic Dirac-Slater wave

functions. Acta Cryst. 18, 17-23.

Dawson, B. (1960) . Atomic scattering factors

from wave functions calculated by the

poly-detor method:Cl,Cl" ,S and S" , Acta

Cryst. 13, 403-408.

Kaatz, T. and M. Marcovich (1966) . The crystal structure of the compound CsgCeCls

,

Acta Cryst. 21, 1011.

Thomas, L. H. and K. Umeda (1957). Atomic

scattering factors calculated from the

TFD atomic model, J. Chem. Phys . 26,293-

303 .

Calculated Pattern (Peak heights)

a (/i) I1 hkl

6 . '+68 Do 1i. Q u 1 A 1-1 X J . b o 6. 037 22 U U 1 14.66

^.414 100 u

1X i 20.10

3.739 29 1 1 0 23.76

3.236 1 2 0 0 27.54

T 1 "7 ~7 24 1 i 1 28.0b

2.654 20 0 2 1 + 31.32

2.736 20 1 0 2 + 32.70

2.447 9 2 1 0 36.70

2. 349 5 1 1 2 38.28

2.267 22 1 2 1 + 39 . 72

2.203 20 2 0 2 + 40 .84

2.158 5 3 0 0 41 .82

2. 033 5 3 0 1 + 44.54

2.013 1 0 0 3 45. 00

D

11 nu

-Lo 111 Oil 1.9013 9 2 1 2 + 47.80

1.8689 10 o

c. o

c. u 48.68

1.79bo 2 3 1 0 50 .80

1.7853 3 2 2 1 51.12

i. • 1 1 C.'-r

~l 111X

-t c: 1 o i . D£: 1.75b9 2 0 3 2 + 52.04

1 .7209 7

'ID X 1 53. 18

1.709D 2 2 0 3 + 53.56

1.5633 2 4 0 1 + 59.04

1 . 5547 4 2 1 3 59.40

1.5434 4 1 3 2 + 59.88

1.509D 1 0 0 4 61.36

1.4852 1 3 2 0 62.48

1.4721 1 0 3 3 + 63. 10

1.4/05 1 U X 4 63 1

8

1.4423 3 2 3 1 64 . 56

1.4266 3 0 4 2 + 65.3d

1.4128 2 4 1 0 66.08

1.4000 1 1 1 4 o6 . 76

1 . 3757 2 .1 1 + 66.10

1.3697 1 2 2 3 68.44

1.3399 2

1 o 70.18

1.3327 2 3 2 2 + 70.62

1.2850 1 1 2 4 73.66

1.2662 1 5 0 1 74.9'+

1. 1991 1 2 4 1 79.94

1.1951 1 3 3 80 .2o

1.1873 1 0 1 5 80 .90

1.1743 2_ 2 2 4 81 .98

1.1419 1 1 5 1 + 84.84

1.1339 2 4 2 2 + 85.58

1.0829 1 1 2 5 90.68

101
Cesium Cerium Chloride. Cs CeCI (hexagonal) - continued

Calculated Pattern (Integrated) Calculated Pattern (Integrated)

rl /A \ u (A) 1 1J hhJ ZdC)

X = 1.54056 A A = 1.54056 A

D H \ n Q ^ ^ . (-,7 1 . 4266 2 4 0 2 65 . 36

6. 039 20 0 0 1 1'+.6d 1.4128 2 4 1 0 6b. 08

'+.'+16 2 1 0 1 20.09 1.3999 2 1 1 4 6D.77

4.416 100 0 1 1 20 . 09 1.3757 1 4 1 1 68.10

3.738 31 1 1 0 23.78 1.3757 2 1 4 1 68. 10

11 2 Q 0 27 . 53 1 . 3697 2 2 2 3 68.44

3.178 28 1 1 1 28. 05 1.3400 3

1 3 3 70.18

2.853 5 2 0 1 31.33 1.3328 2

3 2 2 70.61

2.853 19 0 2 1 31,33 1.3326 2 2 3 2 70 .61

2.737 11 0 1 2 32.70 1 .2849 1 1 2 4 73.67

2 • 737 1 u 1 0 2 32.70 1 . 2661 1

i. 5 0 1 74.95

2. '+'+7 11 2 1 0 36.69 1.2460 1 3 3 0 76.37

2.3'+9 6 1 1 2 38.29 1.2203 1 3 3 1 78.28

2. 268 1 2 1 1 39.71 1.1992 1 2 4 1 79.93

2.268 27 1 2 1 39.71 1.1952 2 3 2 3 80.25

2 .208 13 2 0 2 '+0 . 83 1 . 1873 1 0 1 5 60.90

2.208 12 0 2 2 '+0.83 1.1744 3 2 2 4 81.97

2. 158 6 3 0 0 i+l .82 1.1564 1 4 1 3 83.53

2.032 3 0 1 '+'+.55 1.1419 2 1 5 1 84.84

2. 032 3 0 3 1 '+'+.55 1. 1340 2

4 2 2 85.57

n 1 . U i o oc. nU n 0 H J • u u 1.1340 1i 2 4 2 85.57

1.9222 8 1 0 3 '+7.25 1 . 0831 1

1 2 5 90.67

1 .9011 7 2 1 2 '+7. 80 1.0791 1 6 0 0 91.10

1.9011 6 1 2 2 '+7. 80 1.0482 1 3 4 1 94.59

1 .8690 13 2 2 0 1+8.68 1.0069 1 5 1 3 99.81

1 . 7957 -Xo vy

1

i. n RD nu .

fto nu 1 n i"i ? ? 1 3 1 5 100 . 46

1.7851 1+ 2 2 1 51.12 .9714 1 6 1 1 104.47

1.7723 1 1 3 51.52 .9409 1 4 3 3 109.89

1.7558 1 0 3 2 52.01+ .9371 1 2 3 110.57

1.7558 1 3 0 2 52.0'+ .9345 1 4 4 0 111.03

1.7212 10 3 1 1 53.17 .9142 1 5 3 1 114.81

1 . 709*+ 2 2 0 3 53.56 .8ao4 1 1 6 3 120.67

1 .7091+ 1 0 2 3 53 . 56 .8606 1 2 6 2 127.03

1.563'+ 2 0 1 59.03 .8404 1 3 5 3 132.84

1.563'+ 1 0 1+ 1 59.03 .8377 1

1 5 5 133.71

1 . 55'+6 6 2 1 3 59.4-0 .8213 11 4 5 1 139.41

1.5'+3'+ 3 3 1 2 59.83 .8136 1 2 1 7 142.42

1.5'+3'+ 3 1 3 2 59.88 .7985 1 3 4 5 149.42

1 .5097 2 0 0 '+ 61 . 35 .7946 2 4 4 4 151.58

1 .'+853 1 3 2 0 62.48 .7843 1 7 2 1 158.32

1 .'+720 1 3 0 3 63.10

1 .'+720 1 0 3 3 63. 10

1.1+703 1 0 1 '+ 63.19

l.'+'+23 5 2 3 1 • 64.56

l.'+266 1 2 0 '+ 2 1 65.36

102
Cesium Iodine Bromide, Csl.Br (orthorhombic)

Structure

Orthorhombic, Pmcn (52), Z=4 [Carpenter,

1966]

.

Lattice parameters

a=6.634, b=9.567, c=10.958A [ibid.]

Scattering factors

Cs°, 1°, Br° [3. 3. IB]

Thermal parameters

Isotropic: Cs 3.22; Br 2.31; 1(2) 2.08;

1(3) 2.80

Density

(calculated) 4.456 g/cm^ [Carpenter, 1966]

Scale factor

40.80 X 10*

Reference

Carpenter, G.B. (1966) . The crystal structure of CsIaBr, Acta Cryst . 20, 330-334.

Calculated Pattern (Peak heights)

d (A) / hkl o A = 1.54056 A

S. 45 10 1 1 0 lb .24

t. 88 1 1 1 lb .1 5 4. 78 5 0 ^ 0 lb .5 4 4. 76 4 L) 1 2 lo .6 4 4. 38 2 Li 2 1 20 .24

t. 22 6 1 0 2 21 .02

3. 86 31 1 1 2 23 .00

3. 66 44 1 2 1 24 .32

3. 60 12 0 2 2 24 .6 8

i. 41 1 5 0 1 3 26 .10

3. 31 6 69 2 0 0 26 .8 6

3. 166 1 00 1 2 2 28 ,1 &

3. 03 3 5 1 1 3 29 .42

2. 87 3 11 i 3 0 31 .10

2. 779 1 3 1 32 .18

2. 756 fi 0 3 2 32.45

2. 740 14 c 0 4 32.66

2. 73 1 9 2 2 0 32.76

2. 659 25 1 2 3 33 .68

2. 53 3 0 1 4 34 .02

2. 53 2 7 1 0 4 35 .4 2 2. 44 0 7 2 2 2 36 .60

2. 391 2 4 0 37.58

2. 378 7 2 1 3 + 37.6 0 2. 336 10 0 4 1 38 .50

2. 259 3 1 3 3 39 .3 8 2. 204 3 1 4 1 40.9 2 2. 192 1 0 4 2 41 .14

2. 135 4 0 1 5 42.28

2. 120 7 2 3 2 42 .6 2

Calculated Pattern (Peak heights)

a (A) 1 hkl zec)

\ = 1.54056

^. 11 2 11 L 0 4 42 .7 8 2. 07 8 4 0 ^ 4 43.5 2 2. 06 2 5 2 1 4 43.6 6 2. 00b 3 i 1 2 4f .1 8 2. 00 1 4 4 3 45 .2 8

1. 9746 5 3 2 1 45.9 2

1. 94 03 2 4 0 4b .7 8

1 . 93 25 3 2 2 4 46 .9 8 1. 91 56 8 1 4 3 47.4 2

1. 91 03 12 If 1 47 .5 6

1. 8&4ii 15 3 2 2 46.2 4 1. 8560 1 1 3 49.0 4 1. 83 85 iC 1 5 0 49.5 4

1 . 82 86 1 2 4 2 49.8 2 1.81 72 o

c 3 n 53.16

1. 81 31 2 1 5 1 53.28

1. 8064 1 3 5 2 50 .4 8

i. 1 5 + D J . 0 J 1. 75 97 71 3 2 3 51.9 2

< D . 4 b

1. 7385 6 1 4 4 52 .6 0 1. 73 lb 5 1 1 6 52 .8 2

1 . 72 05 ? i C 4 53.18

1. 71 31 3 2 4 3 53 .4 4

1 . 70 60 ? 0 2 6 S3 .6 8

1. 6587 5 4 0 0 55 .34

1. 6386 1 2 5 1 56 .0 8 1.61 5S 1 0 4 5 55 .94

1. 60 60 1 4 1 57 .3 2 1. 58 63 1 2 5 2 56 .1 0

1. 5779 3 0 6 1 So .4 4 1. S3 5j 2 1 6 1 60.24

1 . 52 67 1 1 5 4 60 .6 0

1 . 51 72 2 2 D 61 .32

1. 50 65 1 4 2 2 61.5 0

1. 5046 1 1 1 7 61 .5 8

1. 46 35 2 4 3 62 .5 6 1. 45 24 7 2 4 5 64 . 0 6 1. 44 79 1 3 5 0 64 .2 8 1. 42 50 2 2 6 1 65 .4 4

i. 42 12 2 if 65 .6 4

1. 41 85 4 C 4 65.73

1.4082 1 i G b 66 .3 2

1 . 40 34 1 4 1 4 66 .5 8 1.3967 2 Ji 4 4 o6 .9 4

1 . 39 34 2 1 6 67.12

1. 3746 1 1 3 7 68 .1 6

1. 36 03 1 4 2 4 66 .9 8 1. 3524 2 4 4 1 69 .4 4 1. 34 93 2 1 6 4 69 .6 2

1. 32 97 1 2 4 6 70 .b 0

.A

103
Cesium Iodine Bromide, Csl Br (orthorhombic) - continued

Calculated Pattern (Integrated)

a (A)

rI

I UK I A = 1.54056 A

5. t5 9 1 1 3 16 .25

<*. se 1 1 1 1 16 .lo

. 78 5 nu 2 n It 7

3 L 1i 1 o • b J 4.38 2 0 2 1 on "> /I cu mi: H

"4. 22 5 1 0 ? 21 .01

3. 3o 29 1 1 2 22. S9

J • OD H if 1

1 24.^2

J

?

• cno>j I c. r\ c L t • O 3

^ • *^ i c. O Q

1

J. 7

3. 31 7 66 1 a 0 26 .8b

3. 166 1 00 1 2 2 28 .1 6

J • U J H

C

J

1 7 29.41

p ft 7 a 3 nu 31.09

? 7fi n 3

11 32.17

2. 75 b 8 •J 3 2 32.46

2. 740 14 0 4 32 .6 6

^ • ICO ~>c 2

r; J c . O J

7 7 p n 1 c.

• b o U

"5 7C /

)i 2

7J7 7 J o . D r

2. 6t 5 1 i. 1 33 .8 6 2. 63 4 6 0 1 4 34 .0 1 2.53 2 7 I 0 4 35.4 2 2. 0 7 2 2 2 36.80

2. 39 2 2 0 4 0 37.57

2. 378 4 2 1 3 37.79

2. 377 4 0 2 4 37 .tt 1 2. 33 7 1

0 4 1 38 .4 3 2.259 3

11 3 3 3 3 . & 8

"> /I ^ * 4

7

i

It 1

ii n 1 H J . 3 i

2. 19 2 1 n 4 2 41.15

^.13 6 5 n

1 5 42.27

^7 . 1

I d7 un 7

t J C P IIP fiU a 7 7 7

? rift 1 1

1X C

ii 7 ii ti

2. 07 3 4 G 3 4 43.5 1 2. 063 5 2 1 4 43.8 5

c.> . nnUU J 4

7

L c t> . i ti > on 1 7 /I 7

J H 5 . ^ o

1 Q7 /J -1 i • y / *4 H o

7 2 1 45.93

1 . 94 1 2 4 Q 46.79

1 . 93 2^ 4 2 2 4 45.9 3 1. 91 57 9 1 4 3 47 .4 2 1. 91 03 1 1 2 4 1 47.5 6 1. SS^? 18 3 2 2 48 .2 5

1. 8557 1 3 1 3 49.3 5 1. 33 85 3 1 5 0 43.5 4 1. 82 3ti 1 2 4 2 49.8 2

1. 81 7^ 2 3 3 0 50.16

1. 81 31 1 1 5 1 50.23

Calculated Pattern (Integrated)

/I /A \ TI nm

A = 1.54056 A

1. 80 64 1 Q

c 2 50.4 3

1. 79 6a 5 2 1 5 50.79

i . r 3 J 3 1 g

11 C

c n Q

' . 0 0

1 ic ^ • i • fo 1 O 4

7 (1H 51.83

? U

cb 51.58

1. 75 91 6 3 2 3 51.9 4 1. 74 2S 1 1 5 2 52.45

1 7/1 07 c \ 7 ^ • 4 0

1 7 7 C 7 rO

i|

1 77 1 7 b \ cD

i. 72 07 ? 3 0 4 53.19

1. 71 35 3 2 4 3 53*4 3

1 7 n Cv- 7J 2 ^ < c 7

1 C C Q r i • DD tJ _/ b nu C C 7 C

1 C 7 3 >. 1i

1X c 1^ n 7

1. 52 7u 1 3 3 3 56 .5 2

1. 61 58 1 0 4 5 5& .94

i 3

11 c^7 7 7

1 C Q C Li i 2

c.J C. c u 1 rt O 0 . i U

1 C. 7 7 Q 1i 2

cD 58.44

1. 577= 2 G 6 1 58 .4 4 1. 53 51 3 1 6 1 60.24

X * O D i 5 coun 1 . b 1

1

c; 1 7 y 7J 2 c c b i • u ^

1 » Du O

1i 4 c Cb 1 c; n 1 . _> J

1 . 5046 2 1 1 7 61 .5 9 1. 48 37 3 i 4 3 62.5 5

1 » H b ?

?

£. H 5 64 .05

1 . 4 5 17 11 2 7 54.0 9

1 . 44 63 5 5 0 64.33

1. 42 71 1 6 3 65.3 3

1 . 4243 2 6 1 65 .4 5

1 • Hi: i i 7 c 65 .5 5 1.41 88 U 4 55.77

I . H J till 7J nu b 56 .32

1 . 40 34 4 1 U 66 .5 8

1. 396o 3 4 4 56 .34

11 . -J ^ O^11 3 1X C7 \ X

1 7 7 1 7 7 bo . 1 D

1 . 35 02 14 2 14 DO . 3 ^

1 . 35 25 u, (4 11 1. 34 93 1 6 4 59 .6 2 1. 32 98 2 4 6 70 .50

1. 31 OJ 4 1 5 72.03

1. 2963 4 3 4 72.92

1. 2957 1 5 5 72 .9 5 1. 28 94 n-J 5 5 73.37

1. 28 50 1 4 7 73.65

1.2844 3 5 1 73.70

1. 2753 4 4 3 74 .20

104
Cesium Lithium Fluoride, CsLiF (monoclinic)

Structure

Monoclinic, C2/c (15), Z=8 [Burns and

Busing, 1965]

.

Lattice parameters

a=6,01±0.02, b=ll,64±0.02, c=8 . 18±0 . 02A,

g=90°45'±5' [ibid.]

Scattering factors

Li"^^ [3.3.1A]; Cs °

, F" ^

[ 3 . 3 . lA] , corrected

for real and imaginary dispersion

[3.3.2B]

Thermal parameters

Isotropic: Cs 1.96; Li 2.50; F(l) 2.20;

F(2) 2.40; F(3) 3.00,

Density

(calculated) 4.13 0 g/cm^

Scale factor

10.28 X 10*

Reference

Burns, J. H. and W.R. Busing (1965). Crystal

structures of rubidium lithium fluoride,

RbLiFs , and cesium lithium fluoride,

CsLiFs , Inorg. Chem. 4, 1510-1512.

Calculated Pattern (Peak heights)

/I /A \ a (A) 1 A = l.540S(, A

5. 82 28 0 2 0 15.2 2 4. 74 4? o

2 1 18 .70

4, 49 47 -

1

\ 19.74

4,45 42 J 1i 19.94

4, 09 42 g c 71 7 7

3. 35 16 0 2 2 2o •& 2 3. 26 51 -1 1 2 27 .30

3. 23 5 \ 1X c 27 • & 0

3 • 0'4 ^ 1 _ 2

? 1 9P u n

J • Ul. 1 GO 1i 1 t -> • D H

3. 01 74 2 0 G 29 .7 0

2. 91 0 44 0 4 0 30 . 7 0 2, 74 1 2 7 Q i|

JL 32.64

2

y u

2 , 54 7 21 2

1X 35 . 2 0

2. 52 9 29 2 2 1 35 .4 6 2. 1+69 o5 0 2 3 36 .3 6 2. its 6 25 -2 0 2 + 36 .8 6 2. "41 6 3 1 3 37 . 1 6 2. '0 6 19 2 0 2 37.34

2. 371 8 0 4 2 37 .9 2 2. 24 8 2 -2 2 2 40 .08

2. 22 3 1 2 2 2 40.5 4 ^.100 7 -1 5 1 + 43.0 4 2.09 5 9 1 c

1 43.14

2. 09 1 18 2 4 0 43.2 4 2. 08 4 10 1 3 3 43 .36

2.030 -2 4 44.50

> n? 1 c. • Uc. 1 2 2 4 44.62

1 . J O ^ H 9

p 4 4 5.55

1. 94 03 7 0 6 0 46 .7 8 1. 91 87 32 -2 2 3 47.34

1 Q 1 tl 1 7 1 J 1

1i c 47.46

1 • ?U d u

1 C 1 1^ 47.78

1 Q Q C >3 i O ^ b O 2

-? 111 Q 7

1. 86 82 8 -7 4 2 48 .7 0 1. 8546 6 2 4 2 49 .0 8

1 . 78 66 9 -3 2 51.08

1 . 75 92 7 3 51 .0 2 7 g 2 52.14

1 . 74 34 2 3 - 3 3 52 .4 4 1. 7348 11 3 3 1 52 .7 2 1.70 08 1 -2 0 4 53 .8 5

1. 58 00 2 2 0 4 54 .5 8 1. 6565 7 -2 4 3 55 .06

1. 55 16 8 2 4 3 5b .6 0 1. 63 00 11 2 5 0 55 .4 0

1. 5954 1 2 6 1 57 .70

1. 56 09 2 0 6 3 56 .3 2 1. 5740 8 0 2 5 58 .6 0

105
Cesium Lithium Fluoride, CsLiF (monoclinic) - continued

Calculated Pattern (Peak heights)

d (A) /

26 C) 0 A = 1.54056 A

X. • J I J. D g 1 7 \ + 58 .7 0

1. 55 9u 1 1 1 5 59 .22

1. 51 77 2 -2 5 2 61 .00

1. 5105 7. 2 6 2 61 .32

1. 50 26 6 4 0 0 bl .6 8

1 UQ 1 7 o - J

i| 62.18

1. 4901* 9 1 7 2 + 62 .24

1. 48 48 7 1 5 4 62 .50

1.4663 3 -1 3 5 63 .38

1. 45 31 3 1 3 5 63 .7 8

1 . 45 44 c 4 c

r i j- U + 0 J • ^ 0

1. 43 24 2 0 8 1 65 .0 6

1. 42 93 6 -3 1 4 + 65 .2 2 1. 4258 5 0 4 5 65 .4 0

1. 41 89 4 3 5 2 65 .7 6

1 • t i. 3 4 3 —4 flU 55.94

1.4113 3 3 1 4 66 .1 6

1 . 40 75 2 0 6 4 66.36

1.4025 5 -2 2 5 66 .6 4 1. 3945 1 2 6 3 67 .0 6

1 • 38 75 14 2 2 5 67 .44

1 . 36 31 3 0 0 S 68 .82

1. 33 50 3 4 4 0 73 .4 8

1. 32 00 1 -4 4 1 71 .40

1. 31 52 1 4 4 1 71 .70

1 O Q #1 1 i . 4

1ifl4c 7 "7 n c r J • U 0 i. 2904 4 -4 2 3 73 .30

1. 2835 ? Q 8 3 * 73.76

1. 2767 4 4 2 3 74 .2 2 1. 27 34 3 4 2 74 .4 4

i. • ^ D Do y

c 7 1

1 . 2627 3 -1 7 4 75 .la

1 . 2593 3 1 7 4 75 .4 2

1. 25 00 4 -1 9 1 76 .Oa

1. 24 9^ 4 1 9 1 76 .1 4

3 _2 n CD 1 0 . ^ 0

1. 23 47 -> 0 4 6 + 77 .20

1. 2248 3 -3 5 4 + 77 .94

1.21 82 1 3 7 2 78 .4 4 1. 21 33 2 3 5 4 78 .8 2

1.21 15 1 - 3 3 5 + 78.9 6

1. 2044 1 -4 4 3 79 .5 2 1. 1976 1 3 3 5 ,80 .06

i. 1936 1 4 4 3 60.38

1. 1877 ? 4 6 0 30 .8 6

1 . 18 31 2 -2 8 3 81 .24

1. 1779 2 2 8 3 81 .0 8 1.1516 1 -5 1 2 83. S6

1. 1467 2 -2 4 6 84 .40

1. 14 39 3 -4 6 2 + 84 .6 6

Calculated Pattern (Integrated)

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

A = 1.54056 A

5. 62 25 2 Q 15.21

4. 74 40 U 2

1X 18 .70

4. 53 45 -1 1 19.7 3 4. 45 41 1

1i 1 19.25

4. 09 42 0 0 2 21.71

3. 35 1

Q

y

c. £. 3. 27 j6 -1 1

i. C. 27.2 9 3. 23 55 1

11 d. 27 .6 0

3. 04 9? -1 1

i. 29 .4 0

3. 02 95 1 3 1 29 .5 5

3. 00 70 g

nL> 29.71

2. 91 0 48 0 nu 30.70

2. 74 2 19 a 1 32 .6 3 2. 67 C 15 2 c.J nu 33 .5 4 2. 54 7 25 2 1 35.21

2. 52 9 32 2 2

1 2.469 1 00 2 3 3b .3 6

2. 44 0 1 -1 1 3 36 .8 1 2. 437 27 -2 Q 2 36 .86

2. 41 7 1 1 1 3 37 .1 7

2. 43 6 2 Q c 37.34

2.37 1 9 0 (4 p 37 .92

2. 24 8 2 -2 2 2 40 .08

2. 22 4 1 2 2 £ 40.5 3 2. 10 1 5 -1 5 1 43 .02

2 . 09 9

r>

c. . 1 ? 111 n 7 2. 096 5 1 c

1 43.13

2. 090 1 9 4 0 43 .24

^. 08 4 1 1 3 43 .3 3 2. 04 5 1 G a 4 44.2 6

1 44.51

2. 02 1 2 2 1 44 .8 1 1. 9b9b 12 3 45 .5 5 1. 94 cc; 9 0 b 0 46.7 9 1. 92 4 7 4 -3 1 1 47.18

1 . 92 12 _ 11 c

J

-5

ii £1 7 > 7 1. 91 88 24 "1 *i 2 3 47.34

1. 91 71 15 -1 i 4 47.38

1. 91 37 14 1 5 2 47.4 7 1. 91 34 4 1 1 47.4 8

1 on 0 ^ 15 1 1 4 47.7 7 1. 89 65 24 2 2 3 47.9 3 1. 88 76 1 0 6 1 46 .1 7 1. 86 82 10 -2 4 2 48 .70

1. 85 45 8 2 4 2 49 .08

1. 7869 8

_ 7

1 2 51 .07

1. 76 89 9 3 1 2 51 .6 3 1. 7526 9 0 6 2 52.1 4 1. 74 34 17 -3 3 52 .4 4 1. 73 5Q 14 3 3 ; 52 .7 1

106
Cesium Lithium Fluoride, CsLiF (monociinic) - continued

Calculated Pattern (Integrated)

d (A) / hkl 2d{°)

A = 1.54056 A

i . 70 09 2

~~ 2

nu 4

c 7 • o o

1 . 68 03 2 el 0 4

R (1 7 1. 68 62 11 4 3 n 7 • U f 1. 65 16 11 2 4 3

C r 33 c n • o U

1. 62 98 15 2 6 0 56 .4 1

1. 60 06 1 — 2 6 1 3 1 ^ 7 . 3 J 1. 59 62 1 2 5 1 57 .71

1. 58 07 3 0 6 3 58 .33

1. 57 48 7 Q 2 5 58 .5 7 1. 57 36 5 -1 7 1 58 .6 1

1. 57 17 7 1 7 1 5i& .6 9 1. 56 92 1 -

1

1 5 58 .7 9

1. 55 90 1 1 1 5 59 .2 2

1. 51 77 2 6 2 b i n n . U U

1. 51 03 2 2 6 2 61 .3 3

1.5024 9 4 u

nU o 1 • O -J 1.49 56 1 — 3 5 1 o ^ « d J 1.493a 4 i i c • u o

1. 4920 9 ~ 1

liH 1 7 1. 490ii 5 1 7 2 62 .24

1.4903 1 c

i 62 • 25

1 . 46 49 1 0

11 4 o ^

1. 466i 4 _ 1 T5

cD D ^ X ft 1.457S 4 1 3 5

7 Q 1.45 51 1 4 4 63 .9 2

1. 4547 1 2 0 63 o c .3 3 1.4325 2 0 8 1 55 .0 6

1. 42 95 5 - 3 1 4 65 i 1. 42 91 2 4 2 1 65 .23

1.4281 4 -3 5 2 65 .28

1.4260 3 0 4 5 65 .39

1. 41 89 5 i 5 2 65 .76

1. 41 62 2 -4 2

c c OD . 3 U 1.4112 5 3 1 '4 ob . i b 1.40 74 1 0 6 4 66 .3 7

1. 4043 1 0 2 o c .33C 7

1 . 40 33 1 _ o b J 66 .5 8 1.40 21 7 _ > cz> 66 .5 5 1. 3946 1 C. rD

7J 67 .06

1. 38 77 6

5

c c. c

D 67 .4 3

1. 3761 1 -4 2 2 68 .08

1. 36 32 c 0 0 6 68 .81

1. 33 50 5 4 4 0 70 .4 8

1. 32 73 1 0 2 6 70 .9 5 1. 32 45 1 -1 1 6 71 .12

1. 32 OQ 1 -4 4 1 71 .4 0 1. 31 51 1 4 4 1 71 .7 1 1. 2943 1 _ 2 4 5 73 .06

1. 2902 7 -4 2 3 73 . 3 1 1.28 36 3 0 8 3 73 .7 5

Calculated Pattern (Integrated)

d (A) / hkl

A = 1 .54056 A

1.28 26 1 2 4 5 73.82

1. 27 67 7 4 2

7 74 .2 2 1. 27 34 1 -4 4 2 74 .4 4 1.2657 3 -3 7 1 74 .9 7 1. 26 35 3 -1 7 4 75 .1 3

1. 2625 2 3 7 1 75 .20

1 . 25 92 3 1 7 4 75.4 2 1. 2501 4 -1 9 1 76 .0 8 1. 24 90 4 1 9 1 76 .1 5 1. 24 76 2 — 2 0 6 76.26

1. 23 54 2 2 0 6 77.15

1 . 23 45 3 3 4 6 77.2 1 1. 22 49 4 -3 5 4 77 .9 3 1.2240 2 -3 7 2 78 .00

1. 21 99 1 -2 2 g 78.3 1

1. 21 82 2 3 7 2 76.4 4 1. 21 3i 4 3 5 4 76 .8 2

1 . 21 15 1 _ 7 3 5 78.9 6 1. 20 84 1 2 2 g 79 .2 0

1. 2045 2 -4 14 j 79 .5 1

1. 19 75 2 3 3 5 80 .0 7

1 . 19 35 2 4 4 3 8u . 3 9 1. 18 78 3 4 6 0 80 .8 5 1. 1831 4 -2 8 3 81.2 5 1. 17 78 4 2 8 3 81 .6 9

1. 16 43 1 0 1 0 0 82.6 7

1 . 15 69 1 -

1

5 5 0 J • H ^ 1.15 15 1 -5 1 2 83 .9 6 1. 1468 1 -1 7 5 84 .3 9 1. 1466 1 -2 4 6 84 .4 1

1 . 14 42 1 -i 1 7 34 .6 3

1 . 14 39 2 -4 6 2 84 .6 6

1 . 14 35 2 s 1 2 84 .6 9

1 . 14 28 1 7 5 84 .7 6 1.13 89 -5 3 85 .1 2

1. 13 87 1 1 1 7 85 .1 3 1. 1375 1 4 6 2 85 .2 4 1. 1371 1 2 4 6 35.2 8 1. 13 50 2 5 3 1 85 .4 8 1. 11 95 1 0 1 0 2 86 .9 5

1. 11 54 2 0 6 6 87 .36

1. 1024 3 -1 3 7 88 .6 5 1. 09 75 3 1 3 7 89.1 5 1. 09 4

J

2 -u 2 5 83 .5 2

107
Chromium Fluoride, Cr F, (monoclinic)

Structure

Monoclinic, C2/c{15), Z=4 [Steinfink and

Burns, 1964]

Lattice parameters

a=7.773±.005,b=7,540±,005,c=7,440±,005A,

P=124.25±0.1°[ibid.]

Scattering factors

F"^ [3.3.1A]; Cr'''', Cr""^ [ 3 . 3 . IB]

Thermal parameters

Isotropic-.Cr'^^ 0.49;Cr'^^ 0.77;F" (1) 1.41

f" (2) 1.19; F" (3) 1.64

Density

(calculated) 3.667 g/cm^

Scale factor

3.008 X 10*

Reference

steinfink, H. and J .H . Burns (1964) .The crystal structure of CrgFg , Acta Cryst. 17,

823-826,

Calculated Pattern (Peak heights)

d (A) /

A = 1.54056 A

t. 89 2 1 1 0 18 .12

3. 77 1 00 0 2 0 23 .5 a

3. 35 8 b8 -2 0 2 26 .52

3. 32 1 5 -1 1 2 26 .8 2 i. 21 3 70 2 u 0 27 .714

3. 074 35 0 0 2 29 .02

2. 70 4 1 -2 2 1 33 .10

2. 507 li* -2 2 2 35 .7 8 2. 5 9 2 2 0 35 .72

2. '23 11 -3 1 2 37 .08

2.383 3 G 2 2 + 37 .72

2. 35 t -1 3 1 38 .20

2. 26 8 3 -1 1 3 39 .70

2. 21 1 1 1 2 '0 .73

2. m 6 2 -3 1 3 •42 .0 8

2. 07 9 1 -1 3 2 '3 .50

2. 06 C 3 1 0 .92

1. 91 11 12 -I 0 2 '»& .7 6 1. 381*9 22 0 <4 0 <<8 .21

1. 85 0'+ 18 -2 0 1* .20

1. 79 25 2 -3 3 2 su .90

1. 7769 If* 2 0 2 + 51 .38

1. 72 57 7 -t 2 2 53 .02

i. 7019 1 1 3 2 53 .82

1. 6961 1 -2 H 1 5i» .02

Calculated Pattern (Peak heights)

0 d (A) / hkl 0 A = 1.54056 A

1. 6789 1 -1 0 1 54 .6 2 1. 66 OS 13 -2 2 55 .26

1 . 6't 3'4 — 2 1 2 55.90

1 . 52 58 1 1 2 1 0 55 .5 6

1 . 60 66 20 1 0 0 57 .30

1. 53 73 5 0 0 1 60 .1 4 1. 53 36 6 -1 2 1 60 .30

1.5181 i cD 1 3 50.9 8

1 . 75 CD *f 0 62.8 4

1 . '2 35 7 U 2 4 65.5 2

1. 35 21 5 -4 1 2 59 .4 1 1. 32 05 6 -2 1 1 71.36

1 . 3116 11 1 1 71.74

1 . 29 31 r0

•> 2 73.12

1 . 27 37 5 — 6 0 1 71 .0 8

1. 27 37 1 -1 5 3 74 .1 2 1. 2568 1 0 6 0 75 .5 0

1 . 25 37 3 -i* 1 1 + 75 .6 2

1. 23 19 1 -1 a 6 77.18

1 . 22 27 1 1 f 0 78 .1 0

1. 21 10 1 -6 2 1 79 .00

1. 1911 3 g t 1 80 .5 5

1 . 18 97 2 -6 2 2 + 80 .7 0

1. 1769 2 -2 6 2 + 81.7 5

1 . 17 36 3 -1 2 6 82 .0 1

1. 1703 2 2 5 0 82.32

1.1632 0 5 2 82 .94

1 . 15 53 2 0 1 83.5 4

X . 1.U 2 2 4 88.3 1

X . u f ^0 -5 2 5 91 .7 8 1.0706 6 0 0 92 .00

1. 05 82 — 6 n 4 93 .1 2

X . U J H 3 -1 2 93 .8 0 1.0111 -6 14 2 95 .0 8

i . ui 9b -2 6 4 95 .5 2

1. 03 29 -1 14 96 .4 4

1 . 03 02 5 Q 96 .7 8

X • uc 0 i. 2 g 2 97 .3 0

1 • U t^>tj 0 0 6 97 .4 4

1 • (J J 0 u -2 1 6 »• 99 .94

. 9987 1 1 2 1 00 .9 4

. 98 91 0 2 5 102 .3 0

. 9857 ; 2 1 4 102.78

. 97 05 -8 a 4 105 .05

. 93 99 -B 2 4 110.08

. 93 11 6 1 0 111 .64

. 91 09 -8 2 5 1 15 .4 8

. 90 71 -2 8 2 1 16 .1

. 9011 2 8 0 1 15 .80

. 90 11 n a 2 117 .1

.90 05 1 3 1 6 1 17 .60
Chromium Fluoride, Cr F

Calculated Pattern (Integrated)

d (A) I hkl

A = 1.54056 A

1. as 2 1 1 0 18.12

3. 77 ; 00 0 2 0 23 .5 8

3 . 35 7 7 3 — 2 Q 2 26 .5 3 3. 32 2 4 -

1

1 2 26 .8 1 3. 21 3 77 2 0 0 27 .7 5

3. 07 5 37 Q 0 2 29 .0 1 2. 70 4 1 -2 2 1 33 .1 G

2 . 50 7 15

-> i. 2 35.78

2. 44 5 1

1

2 2 0 36 .7 2 2. 42 2 1 3 - 3 1 2 37.0 9

2 . 38 3 3 0 2 2 37.7 2 2. 380 2 -3 1 1 37 .77

2. 35 4 5 -1 3 1 38 .20

2. 26 9 4 -1 1 3 39 .7 0 2.211 5 1 1 2 40.7 8

2.14 6 3 -3 1 3 42 .0 7 2. 07 9 1 -1 3 2 43.4 9 2. 06 0 5 3 1 0 43.9 1 1. 9973 1 2 2 1 45 . 3 7 1. 94 09 16 -4 0 2 46 .7 6

1. 8853 28 0 4 0 48 .24

1. 85 04 23 -2 0 4 49 .2 0

1 . 79 27 3 -3 3 2 50 .8 9

1. 77 72 17 2 0 2 51.3 7

1 . 77 66 2 -3 1 4 51.39

1. 72 57 10 -4 2 2 53.02

1. 70 16 1 1 3 2 53.8 2 i. 6956 1 -2 4 1 54 .0 4

1 . 6787 5 -4 0 4 54 .6 3

1 . 66 11 18 -2 2 4 55 .2 5

1 . 64 37 1 7 -2 4 2 55 .6 9 1. 63 01 1 3 3 0 56 .4 0

1. 5256 14 2 4 0 56.56

1 . 60 75 8 2 2 2 57 .26

1. 60 71 12 0 4 2 57 .28

1. 60 63 13 4 0 0 57 .3 1 1. 53 75 7 0 0 4 63.1 3

1 . 53 36 6 -4 2 4 60.3 0

1. 51 82 1 ~^ 1 3 60 .9 8 1. 47 77 8 4 2 a 62.8 3

1 . 42 36 5 0 2 4 65.51

1. 35 22 8 -4 4 2 69 .4 5 1. 32 05 9 -2 4 4 71 .37

1. 31 44 1 1 1 4 71.7 5 1. 29 31 9 2 4 2 73 .1 2

1. 2789 4 -6 0 4 74 .07

1. 27 36 1 -1 5 3 74 .4 3 1. 2567 2 0 5 0 75 .6 1 1. 25 39 1 -6 0 2 75 .80

1. 25 36 3 -4 4 4 75.82

(monoclinic) - continued

Calculated Pattern (Integrated)

d (A) / hkl

A = J .34056 A

1. 23 4 3 2 -4 0 77.18

1 . 22 26 7 4 4 0 78 il 1 1. 21 11 6 -6 2 4 78 .99

1. 1914 5 0 4 4 80 .5 6

1 . 18 99 1 -6 2 2 80.6 9

1. 1894 1 -2 0 6 80 .7 3 1. 17 75 1 4 0 2 81 .7 1 1. 1759 2 -2 6 2 81.7 6

1 . 17 35 4 -4 2 6 82 .0 5

1 . 17 03 1 2 6 D 82 .3 2

1. 16 33 2 0 6 2 82.9 3 1. 1564 2 2 0 4 83 .5 4

1 . 13 43 1 -2 2 6 85.5 5 1. 11 92 1 0 6 86 .9 9 1. 1055 2 2 2 4 86 .3 3

1.07 29 2 -6 2 g 91.77

1. 07 08 2 6 0 0 92 .00

1. 05 83 4 -e 4 4 93.41

1. 0549 2 -4 6 2 93.61

1 . 04 40 2 -5 4 2 95 .09

1 . 03 96 2 -2 If 95.62

1. 03 30 3 -4 4 6 96 .4 4 1. 03 01 2 6 2 0 96 .8 0

1. 02 61 2 2 6 2 97.3 0

1. 02 5'J 2 0 0 6 97 .4 4

1 . 00 50 1 -4 6 4 99 .9 3 1. 0059 1 -2 4 6 99 .9 5

. 99 87 2 4 4 2 1 00 .5 4

. 98 98 2 4 6 0 102 .20

.9891 2 0 2 6 1 02 .3 0

. 98 57 3 2 14 i( 1 02 .7 9

. 97 30 1 0 6 4 104 .5 8

. 9705 1 -8 0 4 105.07

. 96 23 1 -6 4 6 106.34

. 94 25 1 0 8 0 109.63

• 93 98 2 _ g 2 ^ 1 10.09

. 93 11 3 6 4 0 111.6 4

. 92 52 1 -4 0 b 112.72

.91 28 1 -8 0 2 115.1 1

. 91 09 2 -8 2 6 115.4 8

. 90 74 3 -2 8 2 1 16 .1

8

. 90 44 2 2 8 0 116.80

. 90 11 3 0 8 2 1 17 .4 8

. 90 05 3 0 4 6 1 17 .5 1

. 89 85 3 -4 2 8 118.02

. 8963 2 -5 6 4 118.4 9

. 88 86 2 4 0 4 1 20.1

9

. 88 83 2 -5 2 8 1 20.2 5

. 88 76 1 -G 6 2 1 20 .4 1

. 8871 2 -8 2 2 1 20 .5 2
Copper Glutamate Dihydrate, CuC H N0^-2H 0 (ortho rhombic)

Structure

Orthorhombic, P2i 2i 2^ (19), Z=4 [Gramaccioli and Marsh, 1966]

Lattice parameters

a=11.084, b=10.350, c=7.238A [ibid.]

Scattering factors

H°, C°, N°, 0° [3.3.1A]. Cu°[ 3.3. lA] corrected for the real part of the anomalous dispersion effect [3.3.2B]

Thermal parameters

Isotropic:Cu 1.71; C(l) 1.74; C(2) 1.70;

C(3) 1.96; C(4) 2.19; C(5) 1.96; N 1.95;

0(1) 2.18; 0(2) 2.31; 0(3) 2.09;

0(4) 2.50; 0(5) 2.71; O (6) 2.39; H(l)

to H(11) inclusive, as given in Gramaccioli and Marsh [1966]

Density

(calculated) 1.957 g/cm^ [Gramaccioli and

Marsh, 1966]

Scale factor

4.281 X 10*

Reference

Gramaccioli, CM. and R.E. Marsh (1966). The

crystal structure of copper glutamate

dihydrate. Acta Cryst. 21 594-600.

Calculated Pattern (Peak heights)

d (A) / hkl 2e(°)

^ A = 1.54056 A

7. 56 72 1 1 0 11 .70

5. 93 17 0 1 1 14.9 2

5. 5<4 5? 2 0 0 15 .98

5. 23 1 GO 1 1 1 16 .94

5. 18 23 0 2 0 17 .1 2

4.89 38 2 1 0 18.14

U. 6S 2 1 2 0 18 .92

4.40 1 2 0 1 20 .1 6 4. 21 42 0 2 1 21 .0 8 4. 05 63 2 1 1 21 .94

3.93 63 1 2 1 22 .5 8 3. 78 3 2 2 0 23.5 0

3. 62 6 0 0 2 . 24 .58

3. 440 18 1 0 2 25 .8 8 3. 35 1 3 2 2 1 26 .5 8

3. 290 12 3 0 1 + 27 .08

3. 264 12 1 1 2 27 .30

3. 136 11 3 1 1 26 .4 4 3. 114 5 0 3 1 28 .64

3. 02 9 1 2 0 2 29 ,4 6

3. 006 15 3 2 0 29.70

Calculated Pattern (Peak heights)

d (A) / hkl 2d(°)

A = 1.54056

2. 998 26 1 3 29.78

2. 96 6 7 2 2 30.10

2. 92 8 4 2 3 0 30.50

2. 908 1 2 1 2 30.72

2.864 1 ti 1 *i

1 C 2. 77 1 4 n n n 32 .28

2. 71 5 1 2 3 32.9 6

2. 676 4 4 1 0 33 .46

2. 61 5 2 2 2 2 34 .26

1 1 0 2 •f 34.06

2.509 7 3 2 35.76

2.497 5 0 3 2 35 .9 4 2. 44 3 1 4 2 0 36.76

2.436 3 0 4 1 36 .86

2.379 1 2 1 4 1 • 37 .7 8 2. 34 9 7 0 1 3 38 .2 8 2. 31 3 18 3 2 2 38 .90

2. 299 8 1 I 3 39 .1 6 2. 276 12 2 3 2 39 .5 6

2.231 CD 2 4 1 '0.4 0 2.21 2 2 2 0 3 40 .7 5 2. 186 1 Q 2 3 41 .26

2. 163 9 2 1 3 41 .72

2. 15 2 3 4 1 2 41.94

2.146 3 1 2 3 42.08

2. 12 0 3 5 0 1 42.62

2.10 5 1 0 4 2 42 .94

2.077 9 5 1 1 43 .5 4i 2.07 0 7 3 i 2 + 43.70

c. » Ub 3 J 14 2 111 "7 0 2. 034 9 1 5 Q 44 .5 0 2. 02 5 3

i| 2 2 44 .7 2 1. 9902 2 0 5 1 45 .5 4

1 . 9826 2 3 1 3 45 .72

1 * JO 1 -J 2 2 14 2 tiw H 0 • 1

1 un

1. 9593 1 1 5 1 46 .30

1. 8901 3 5 0 2 48 .1 0

1. 88 20 2 3 2 3 48 .32

1 . 87 33 3 2 5 1 46 .5 6

1 Q C QC i • OD 3D 9 5 1 2 4 0 • J H 1. 8553 6 4 3 2 49 .06

1. 84 76 1 6 0 0 49 .2 8

1 . 82 95 2 4 4 1 49.8 0

1. 81 92 7 4 0 3 50 .10

1.8058 4 5 3 1 + 50 .5 0 1. 7971 4 0 5 2 50 .7 6

1. 79 25 4 4 1 3 50 .90

1.7737 5 1 5 2 51 .4 8 1. 76 41 3 6 1 1 51 .7 3

1. 7597 2 1 1 4 51 .92

1 . 7521

1 2 3 5 1 52.16

A

110
Copper Glutamate Dihydrate, CuC,H,NO, -ZH 0 (orthorhombic) - continued

5 7 4 2

Calculated Pattern (Peak heights)

d(A) / hkl 2dC)

A - 1 .o4-Uoo ri

1.7U28 3 1 4 3 + 52 .4 6

1. 7251 1 0 5 0 53 .04

1 . 72 03 1 2 0 4 53 ,20

1 71 fi7 4 2 3 53 . 3 2 1. 70 90 2 5 2 53 .58

1.6967 1 2 1 4 54 .00

1.6915 1 6 2 1 54 .1 8

1. 68 8^ 2 1 2 4 54 .30

1 • bo 1 f 1 2 <4 3 54 .5 2 1. 6760 2

4 4 2 * 54 .7 2

1. 6587 2 1 6 1 55 .34

1. 6i» 72 2 2 6 0 55.76

1.63 22 3 2 2 4 56 .32

1 . 61 64 1 c 1 3b • D ^ 1.60 96 1 4 3 3 57 .1 8 1.6055 1 3 1 4 57 .34

1. 5923 3 3 4 3 57 .8 6

1. 5883 4 6 3 1 58 .02

1.58 58 5 1

X H 58 . 1 2

1 . 56 81 2 6 2 2 58 .84

1 . 5566 1 5 2 3 59 .32

1 . 55 04 1 3 2 4 59 .5 8 1.54 66 2 7 0 1 59 .74

1 . 54 24 2

11 co

-> 59.92

1.5392 2 2 3 4 bO .06

1. 52 76 1 3 6 1 60 .5 6 1. 51 27 1 5 5 0 61 .22

1.5079 1 4 5 2 61 .4 4 1.4991 2 4

11 4 + O 1 • O H 1. 48 IS 2 7 2 1 + 62 .6 4

1. 4700 2 3 3 4 63 .20

1.4646 1 4 6 0 63 .4 6 1. 4540 1 4 4 63 .9 8

1 lit Cti 7 11 f 1 + 54.36

1.41 13 1 6 2 3 66 .1 6

1. 3960 1 5 5 2 66 .9 8 1. 38 83 2 6 4 2 + 67 .40

1. 3761 1 3 4 4 68 .0 8

1 77 T.J 1i g

1X nu 68 .2 4 1. 35 75 1 4 6 2 69 .1 4 1.3538 1 6 5 1 69 .36

1.3521 2 2 2 5 69.4 6

1. 3507 2 7 4 0 69 .5 4'

1. 34 90 2 8 1 1 69 .6 4 1.3379 1 5 6 1 70 .30

1. 3366 1 3 1 5 70.38

1.3045 1 4 7 0 72 .38

1.2820 1 5 5 3 73 .86

1.27 84 1 3 5 4 74 .10

i. 26 07 1 Q 7 3 75 .32

1. 2453 1 4 2 5 75 .4 2

Calculated Pattern (Integrated)

d(A) / hkl

A = 1.54056 A

7. 56 65 1 1 0 11.59

5. 93 17 0 1 1 14.9 2 5. 54 51 2 0 0 15.5 3 5. 23 1 00 1 1 1 15.94

5. 17 19 0 2 0 17.12

£iH nU 2 Q 18.14

4. 69 2 1 2 0 18.9 1 4.40 1 2 0 1 20.16

4. 21 47 3 2 1 21 .09

4. 05 69 2 1 1 21.9 3

2 \ 22 .5 7 3. 78 4 2 2 0 23.50

3. 62 7 D 0 2 24 .5 8 3.440 21 1 0 2 25 .8 8 3.35 2 4 2 2 1 25 .5 7

3 . 29 4 2 i 3 0 27.0 5 3.291 13 3 0 1 27.07

3.255 13 1 1 2 27 .2 9 3. 136 13 3 1 1 28 .4 4 3. 11 4 5 0 3 1 28 .6 4

3.030 2 0 2 29 .4 5 3. 00 7 14 3 2 0 29.6 9 2. 998 24 1 3 1 29 .7 7 2. 96 6 8 0 2 2 30 .1 1 2. 929 5 2 3 0 30 .5 0

1 2 2 30.7 2 2. 855 17 1 2 2 31.19

2. 777 1 3 2 1 32.2 1 2. 77 1 4 4 0 0 32 .28

2. 71 5 1 2 3 1 32 .95

2.677 1 nu 33 .4 5 2. 61 5 2 2 2 2 34 .25

2. 588 5 4 0 1 34 .6 3 2. 587 1 0 4 0 34 .6 4 2. 585 10 3 0 2 34.67

2 . 50 8 3

1X oc 35.77

2.497 6 0 3 2 35 .9 3 2.44 3 1 4 2 0 36 .7 6 2.436 3 0 4 1 36.65

2. 38 1 3 3 3 1 37.7 5

2. 380 13 1 4 1 37.77

2. 35 7 1 1 0 3 38.1 4 2. 350 8 0 1 3 38.27

2. 31 5 4 4 2 1 38 .8 8 2.31 3 21 3 2 2 36 .91

2.299 9 1 1 3 39 .1 6 2. 277 15 2 3 2 39 .5 5 2. 230 8 2 4 1 40 .4 1 2.21 2 3 2 0 3 40.75

2. 187 1 0 2 3 41.25
Copper Glutamate Dihydrate, CuC H

Calculated Pattern (Integrated)

d (A) / hkl

A = 1.54056 A

2. 1d3 11 2 1 3 41 .72

2. 152 3 « 1 2 41 .9 5

2 » lU 5 1

1 2 3 42 .08

^ • X c (J 5 0 1 42 .52

7 ins 1± nu (| c 42 9 J J 2.077 12 5 1 1 43 .5 5

2. 070 1 3 1 43 .69

^ • Uo ^ J 3 3 2 43 .72

o nc Q

• Uo 0 4 1 2 43 .74

1 cb nU

11 Q

2. OS** 1 2 2 3 44 .50

2.03 4 3 i» 1 44 .5 1 2. 02 5 3 <» 2 2 44 .72

1 . 39 02 3 0 5 1 45 .5 4

1 . 98 27 2 1 3 4 5

1. 96 77 2 2 2 46 .09

1. 9589 1 1 5 1 46 .31

1 • 89 03 4 5 0 2 46 .09

1 . 88 1

3 3 2 3 46 .3 3

C. co i # D b 1.86 22 3 2 3 3 48 .87

1. 85 96 11 5 1 2 48 .94

1 Q C c: '"t 3 2 49 .07

1 Q tl 7 i . 04 f o J. 5 0 0 49 .29

1 . 82 98 2 H I U Q

1. 81 96 5 4 0 3 50 .09

1. 81 85 5 6 1 0 50 .12

1 . 80 60 •73 5 3 1 50 .4 9

1 . 60 59 2 3

c 0 50 .50

1

1 . TOCO f y bo cD n cJ C sn mil7 7

1.7921 3 «i 1 3 50 .9 1 1.7756 1 5 2 2 51 .4 2

1 77 ^7 Co 1 5 2 51 .4 8

ItH O 1 1 51 .79

1 7 1; Q a

1

11 1

iiH Di. Q 1

1. 75 22 3 3 5 1 52 .16

1. 7^ 32 2 3 3 3 52 .4 5

1 7a :?c. 7

1 14 3 52 .4 7

1 7 5 c; ,-1 1 0 6 0 53 .04

1 77 m 1X 2 0 53 .21

1 . 71 66 1 «» 2 3 53 .32

1.7092 ^ 2 5 2 53 .5 7 1. 7081 1 0 2 < , 53 .61

1. 5969 1 2 1 <« 53 .99

1.6916 1 6 2 1 54 .1 7 1.6882 2 1 2 54 .29

1. 68 m 1 2 3 54 .53

1. 57 80 1 0 6 1 54 .6 5 1.6761 2 ^ 2 54 .72

1.65 91 2 1 6 1 55 .33

jNO^ -ZH^O (orthorhombic) - continued

Calculated Pattern (Integrated)

o d (A) / hkl ZQC) 0

1. 64 71 3 2 5 0 55.77

1 .63 23 3 2 2 4 56.31

1 • b 1 bD C b I bo . y ^

1 cn Q =1 1 • bu ^

1

/I J

c;O 7' . X10^

1 • bU i

7

X ^7 7 c:

1 . 5923 5 3 4 3 57.8 6 1. 5888 2 6 3 1 58.00

1. 58 60 \ 3 56 . 1 1

1 . 56 80 2 58.84

1 . 55 oo c c

•tJ 59 . 3 1

1. 55 04 2 3 2 4 59 .58

1.5468 3 7 0 1 59.7 3

c X b 2 by . J 4

1 . 53 94 2 2 3 4 60.05

1 . 52 76 1 3 6 1 50.5 5 1.5129 1 5 5 0 61 .21

1.50 76 1 4 5 2 61 .4 5

1 . 49 91 1 2 6 2 61.8 4

1 . 4991 2 4 1 4 51.8 4 1.48 20 2 7 2 1 62 .6 3 1.4809 1 5 5 1 62 .6 8 1.4701 3 3 3 4 63 .20

X

1 .

tlH cD uH u"4 ti

liH b n C7 tl 7 1. 45 40 l| 63 • 9 8 1.4457 1x

c 7

1.4366 2 7 1 2 54 .85

1.4354 3 1 7 1 54.86

1 U 7 S ^ 1

(1 b X 0 4 . y 1

1 £i 7 £l Q 11 b £ 04 • y 0 1.41 12 1 5 2 3 65 .17

1.3959 1 5 5 2 56 .9 8

1 . 36 84 3 5 4 2 57 .39

1. 38 72 2 4 3 4 67.4 6

1 . 37 52 1 3 4 4 68 .0 7

1 . 37 32 2 6 1 0 58.2 4

1. 35 75 1 4 6 2 69.14

1. 354JJ 1 6 5 1 59.3 5

1. 35^20 2 2 2 5 59 .4 7 1. 35 06 1 7 4 0 59.5 5 1. 34 92 1 8 1 1 59.6 3

1. 3487 1 3 7 1 69.66

1. 33 79 2 5 6 1 70.30

1. 3355 1 3 1 5 70.38

1.3045 1 4 7 0 72.38

1.2818 1 5 5 3 73 .8 8 1.2782 1 3 5 4 74 .1

1.2507 1 0 7 3 75 .32

1. 24 54 1 4 2 5 75.42

1.2421 1 6 5 1 76.5 5 1. 2359 1 7 3 3 77.1 1
1

I Copper Phosphate, alpha-pyro-, CuPn, (monoclinic)

Struchire

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

Calvo, 1967]

Lattice parameters

a=6.876, b=8.113, c=9.162A, 0=109.54°

[ ibid , ] Polymorphism

The polymorph g-CusPsOv occurs at temperatures higher than about 66°C [ibid.]

Scattering factors

P°, 0"^ [3.3.1A]

Cu [3.3.1A] corrected for anomalous

dispersion [3.3.2B]

Thermal parameters

Isotropic: Cu 0.94; P 0.75; 0(1) 2.21;

0(2) 1.29; 0(3) 0.95; 0(4) 1.36

Density

(calculated) 4.151 g/cm^

Scale factor

6.63 5 X 10*

Reference

Robertson, B.E. and C. Calvo (1967). The

crystal structure and phase transformation of a-CusPsO,, Acta Cryst . 22 , 665-72 .

Note:

Using the structure data of Robertson

and Calvo [1967], we were unable to duplicate their calculated structure factors, but the scaled integrated intensities agreed within 2%.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

5. 06 6 I 1 0 17 .50

97 6 -1 1 1 17 .8 4 '.32 11 0 0 2 20 .56

3. 94 1 1 1 1 22 .5 4 3. 81 5 -1 1 2 23.30

3. 67 2 0 2 1 24 .22

3. 214 1 2 2 0 0 27 .5 0

3. 14 4 1 00 -2 0 2 2fa .36

2.957 79 0 2 2 30.2 0 2. 928 46 1 1 2 30 .50

2. 84 1 4 -1 1 3 31 6

2. 62 1 2 -2 2 1 34 .18

2. 532 18 2 2 0 35 .4 2 2.495 18 1 3 0 35 .9 6 2.489 11 -I 3 1 36 .06

Calculated Pattern (Peak heights)

0 d (A) / hkl 2 6r)I / ^ 1 -- 1 C A fiC ^ A

2 -\ 3 2 7Q ^ C J J • c o 2. 274 1 2 \ 39 .6 0 2. 25 4 2 2 0 2 39.96

2. 205 3 -1 1 4 40 .90

2. 175 7 -3 1 2 41.48

2.16 0 9 -2 0 4 41.78

2. 08 7 7 3 1 0 43.32

2. 04 9 17 1 3 2 44 . 1 6 2. 03 0 3 -3 1 3 44.6 0 1. 97 06 7 2 2 2 46 .0 2

1 . 9065 16 -2 2 4 + 47.6 6 1. 83 57 3 0 2 49 .6 2 1. 74 78 6

- 1 3 1) 52 .3 0 1. 73 30 8 -3 3 2 52 .7 8 1. 7043 1 -2 4 2 53.7 4

1 . 68 74 Co 3 3 Q 54 . 3 2 1. 62 00 3 n Q g 56 .7 8 1. 61 07 2 ~ 3 57 .1 4 1. 58 14 4 -4 2 2 56 .30

1. 5725 7 -4 0 4 56 .5 6

1 c: 7 n t c nu

/I DO.ro

1. 5667 5 — (1 1 58 .9 0

1. 5448 1 _ (| C

7J 59 .8 2 1. 53 78 13 I 3 4 + oG .1 2 1. 51 90 3 -1 5 2 60 .9 4

1.51 68 c. -2 a o 61.04

1. 5043 2 4 2 0 61 .5 0

1. 4784 2 -2 4 4 62 .8 0 1.4646 1 2 2 4 63.4 6 1.44 87 5 3 3 2 64 .24

1 . 44 15 4 1 5 2 64 .60

1. 43 83 3 0 0 6 64 .7 6 1.42 08 1 — ^ 2 6 65 .6 6 1. 37 32 2 4 0 2 68 .2 4 1. 35 51 2 -5 1 2 69.28

i . J J £. I 0 6 0 O ^ • H O 1. 3460 1 -5 1 3 69.8 2 1. 33 13 1 -5 1 1 70 .70

1. 32 26 6 -1 3 6 + 71.2 4 1. 31 78 2 -3 5 2 71 .5 4

\ 3 1 4 72.38

1. 30 08 1 '4 2 2 72 .8 2

1 .2974 4 3 5 0 72 .8 4 1. 2695 1 -4 4 3 73.36

1 . 25 39 1 -3 1 7 75 .80

1.2523 ? -4 2 6 75 .92

1.2423 4 -2 6 2 + 76.64

1. 22 58 1 -3 5 4 77 .8 6 1.18 87 1 -5 3 4 80 .7 8 1. 1687 1 5 3 0 82 .4 6

1. 1305 1 2 6 85 .30

113
Copper Phosphate, alpha-pyro-, Cu^P^O^ (monoclinic) - continued

Calculated Pattern (Integrated)

° d (A)

r/ nRl zec)

A = 1.54056 A

5.06 5 1 1 0 17 .50

^. 97 5 -1 1 1 17.8 3

1 0 u 0 2 2G . 5 6

1 I i 1 22.54

3.81 5 i 1 c

3. 67 2 0 2 1 24 .22

3. 24 0 2 2 0 0 27 .5 1 3.145 i 00 n c CO • ^ 3 2,355 b C c c. 2.929 4 H

2. 84 1 4 -1 1 3 31.45

2. 52 1 2 -2 2 1 34 .1 8 2.53 2 2

J u 2.49 6 nU

<; . 48 4 X -

3 2 36.12

2. 292 2 -I 3 2 39 .2 7 2. 274 1 2 2 1 39 .60

2.255 2 nu c. 7 Q Q C

2 . 20 4 3 1

ilHll n Q 1 4U . 3 1 8 1

-> 41.49

2. 16 1 9 0 4 41.7 7 2.15 9 3 0 0 4 41 .8 1 ^ . Do r 8 1 0 43.31

• 04 9 20 1 3 2 44.1b

2.030 3 - 3 1 3 44.6 0

2. 02 8 1 4 0 44 .6 4 1. 97 06 7 2 2 2 46 .0 2

1 Qn C Q

1

-2 2 4 47.6 5

1 Qn c:r 2 0 2 4 47.5 8

1 A £^7 1 • O.J J ( 3 u 4 2 49 . D 2

1. 74 78 6 — i 3 4 52.30

1 . 73 29 IC -3 3 2 52.78

1 . 70 45 ->c _ ?

c. nH

oC QJ

7J . 77f J 1. 68 77 co 3 nu

C.11 7 1 1. 65 79 1 4

"7 3b • i /

1. 52 00 3 4 0 0 56 .7 8 1. 61 05 2 -3 1 s 57 .1 5 1.5815 5 4 <: 56.29

I . 57 4 Li 4

1 cb 58 .5 Q

1 . 57 26 6 ~4 U 4 58.65

1 ^7 7 2 0 4 58.75

1. 56 67 2 -4 2 1 58 .90

1. 5448 1 -4 2 3 59 .8 2

1. 5393 2 -3 3 4 50 .07

1. 5376 17 1 3 4 60.1 3

1. 51 90 4 -1 5 2 60.94

1. 51 68 1 -2 0 6 61 .04

1. 5045 2 M 2 0 61 .5 9 1.4737 3 -2 4 4 62 .79

1.4644 1 2 4 53 .4 7

Calculated Pattern (Integrated)

0 a {A) 1 nkl 2e(°)

A = 1.54056 A

U4 87 7 3 3 2 &<4 .24

1. 4m5 5 1 5 2 64 .60

X • *t J 3 1 1 nu

cD 64 .7 2

1

1 •ilHe> n7U ' i _ 2

0 CD 55.55

X • J ' Jd. 7J nu £. 58 .24

1. 35 33 1 2 5 68 .8 1 1. 3562 1 u 2 5 59.21

X • J D D 0

11 C. 53 .29

1 • J D

cb

'IJ

r0 nU 59 .4 5

1 7 (1 C. 0

i • Ou 1 i 59 .8 2

1. 33 13 1 -5 1 1 70.70

1. 32 40 3 -1 5 71 .15

1 7 9 "5:: 8 X7 b 71.2 4

X • Jl /

->

t. _ 7 CD

0 71.5 5

X • J U H D i. <J

11 4 72.38

1.3007 1 4 2 2 72.6 3 1. 29 79 2 1 1 6 72 .8 1

i « 29 73 3

c nu 72.85

1 . 28 95 c • u 7 77 7 c » 0 . 3 0

1. 27 98 X g 74.01

1. 2542 1 -3 1 7 75 .7 8 1. 25 22 4 -4 2 5 75 .:j2

1.24 28 -4 ti 7 c n

1 . 24 22 5 g 2 / b . b 4

1 . 22 oG 1i _ 3

c

7 7.85

1 . 20 33 1

c. 1 1 79.1 3

1 . 1888 2 -5 3 4 80 .7 8

1 1 7 7> 1X 2 nu

CD 81.74

X

1 .

1loo/ c a 7 c 7 nU 82.4 5

T 17 nc. 2 2 6 85.9 0

1. 1295 1 5 1 2 85 .9 9 1. 11 58 1 -1 1 8 37 .22

1 in (i7 X • X U H ^1 H b 88 .4 b

1 no 0 u

X • u J 0 b 1 C. 2 89 .0 2

1 • u 0 0 X i c H 90 . 3 4 1.085G 1 -5 1 7 90 .4 5 1.08 05 1 -4 0 8 90.9 7

1 • 08 00 1 6 0 0 91 .0 0 1. 0793 1 0 8 91 .07

1 . 07 72 1X _ 3

c b 91.30

1. 04 87 1 -5 5 2 94 .5 3 i. 04 30 1 0 2 6 95 .2 1 1.04 11 2 3 8 95 .4 4

1. 02 53 1 -4 6 4 97 .4 0

1. 02 46 3 5 4 97.47

1. 0246 1 c 6 4 97 .4 8 1. 02 15 ? 1 5 6 97 .e 8

114
Dibenzoylmethane, C,,H,,0„ (orthorhombic)

Structure

Orthorhombic, Pbca (61) , Z=8

1966]

[Williams,

Lattice parameters

a=10.857±0.002, b=24 . 447±0 . 005 , c=8.756±

0.002A (published value, b=24.446±0.005A)

[ ibid .

]

Scattering factors

H°, 0°, C° [Hanson et al. 1964]

Thermal parameters

Isotropic

C(l) 4.04;

C(4)

C(7)

0(10)

0(13)

0(16)

C(2)

5.56; C(5)

4.22; C(8)

6.06; 0(11)

.17 ; .44;

.18;

C(3)

C(6)

C(9)

5.47

4.75

6.12

71; 0(12) 4.87

4.22; 0(14) 4.15; 0(15) 4.37

5.71; 0(17) 5.86; H(18) through

H(29) as given by Williams [1966]

Density

(calculated)

Scale factor

13.3 2 X 10*

1.281 g/cm° [Williams , 1966]

Reference

Hanson, H.P., F. Herman, J.D. Lea, and S. Skillman (1964) . HFS atomic scattering

factors. Acta Cryst. 17, 1040-1044.

Williams, D.E. (1966) . Crystal structure

of dibenzoylmethane, Acta Cryst . 21, 340-9

.

Note:

There has been a correction in this last

reference. The 21 parameter for 0(3)

should be -0.0753 5.

Calculated Pattern (Peak hei/^hfs)

0 d (A) / hkl

A = 1.54056 A

1 2.20 36 0 2 0 7.24

7.11 3 Q 2 1 12.44

S . 56 7 1 1 13.48

6.11 4 r 4 0 14 .4 8 5. 35 4 1 2 1 14.8 8

b. 43 70 Q 1If.0 . J 7<1 5. 30 15 7 Q 16.72

5. 23 99 I 3 16 .94

5. 01 3 'j 4 1 17.6 3 53 50 2 i 1 13 .56

4. 52 46 3 0 19.62

4. 38 5 Q 2 20.28

4 . 32 21 2 1 20 .5b

12 37 u 2 2 21 .5 4 4.07 3 " 6 0 21 .8 0

3. 97 23 1 5 1 22 . 3 6

3. 85 21 1 2 2 23 .06

3.69 6 n 6 1 24 .0 8

3 . 68 7 4 1 24 .1 4 3. 63 1 00 1 3 2 24 .4 8

3. 56 10 0 4 2 25 .00

3. 406 3 2 0 2 26 .1 4 3. 36 1 1 5 1 4 2 26 .3 4

3 . 37 o 14 2 1 2 26 .3 8 3. 35 6 3 2 5 1 26 .5 4 3.28 3 5 2 2 27.14

3. 259 2 2 (J 27 .34

3. 22 7 3 2 27 .6 2 3. 14 4 42 2 3 2 2b .36

3.12 5 8 1 5 2 28 .54

3. 09 3 5 3 28.84

2. 97 t> 17 2 £4 2 30 .00

2. 93 4 4 7 (4 30.4 4 2.884 3 0 8 1 30.98

^.67 7 1 5 2 31.05

2. 84 0 3 2 3 31.48

2. 80 0 1 \ 3 31.9 4 2. 76 9 2 r 0 2 32 .06

2. 71 4 2 k 0 0 32 .98

<L . 66 4 1 2 8 0 33 .5 2

2 . 63 9 3 3 2 J 5 . 9 4 ^. 61 4 1 2 6 2 34 .28

2. 584 2 3 6 1 34 .6 8 2. 579 4 1 1 34 .75

2. 55 7 ?. 2 1 3 + 35 .36

2. 54 7 3 2 3 1 35 .20

2. 53 8 5 3 4 2 + 35 .34

2. 52 4 2 1 9 1 35 .54

2. 44 2 5 1 5 3 + 35 .73

2.318 6 1 6 3 38 .8 2

115
Dibenzoylmethane, C H 0 (orthorhombic) - continued

Calculated Pattern (Peak heights)

o d (A) / hkl

O i3 / o \

A = 1.54056 A

2 . 21 9 1 3 2 40 .6 2 2.19 3 1 1 7 3 41.12

2.18 8 7 3 3 3 41.2 2 2. 18 0 1 3 7 2 41.38

2.16 0

7 2 1 0 1 41.7 8

^.131+ 1 0 1 0 2 42.32

2. 129 2 3 4 3 42 .4 2 2 . 1 2 H 1 2 9 2 42 .5 2 2. 138 2 3 9 1 42 .8 fc 2. 094 1 1 1 C 2 43.16

07 1 1 1 3 3 43.6 6 2. 02 5 1 1 4 4 44 .72

2. 00 3 2 <^ 1 1 1 45 .2 4 1. 98 44 n 1 2 1 45 .6 8

1 . 96 73 1 2 0 3 46 .1 0

1 . 92 86 1 0 6 4 47.0 8

1 . sons 2 3 7 3 47 .72

1 . 6923 1 5 3 2 48 .04

1 . 3747 1 / 5 4 48 .5 2

1 . 82 33 1 3 6 3 43 .98

i . 81 72 1 2 6 If 50.16

1 . 81 25 1 1 1 3 1 50 .30

1 . 80 31 1 f 0 C 50 .4 0 1. 8051 1 fc 1 a 50 .5 2 1. 7866 1 4 6 3 51 .08

1. 77 8£ 1 4 1 0 1 51.32

1 . 75 53 2 7 4 52.0 6

1. 7i» 9G 2 3 5 4 52.26

1.7019 2 3 6 4 53.8 2

116
Dibenzoylmethane, C H 0 (orthorhombic) - continued

Calculated Pattern (Integrated)

U / hkl ' o A = 1.54056 A

1 2 . 22 27 Q 2 0

7. 12 3 0 2 1 12.42

t>. 57 1 1 1 1 13 .4 3 6. 11 3 0 4 0 14 .4 8

5. 95 3 1 2 1 14 .8 7

5.43 62 2 0 16.3 2 b. 30 11 2 1 0 16.72

5. 23 i(2 1 3 1 16 .94

5. 01 3 0 4 1 17 .6 8 4. 55 1 1 4 1 19 .4 9

4. 53 44 2 1 1 19.5 5

4. 52 17 2 3 0 19.63

4. 38 4 a 0 2 20.2 7 4. 32 20 "1 2 1 20.56

12 36 D 2 2 21 .54

a. n7 •y

c. 0 6 0

3. 97 28 1 5 1 22. Zo

3. 85 20 1 2 2 23 .06

3. 69 5 0 6 1 24 .0 7 3.68 3 2 4 1 24 .1 5 inn 1 3 2 ^4"711 •

txH 7f 3. 56 10 0 4 2 25 .00

3. itO& 2 2 0 2 26 .1 3 3. 382 14 1 4 2 25 .3 3 3. 375 4 2 1 2 26 .3 8

3. 35 5 2 5 1 26 .5 4' 3.283 5 2 2 2 27 .1 4

3. 259 1 2 6 0 27.35

3. 22 6 3 3 2 1 27 .6 3 3. lit 44 2 3 2 28.36

J^ 1 p Ji . Ac t

CJ 1 5 2 26.55

3. 094 4 3 3 1 28.8 3 2.98 3 3 0 6 2 29.9 3 2. 976 16 2 It 2 30.00

2. 93 4 3 3 4 1 30.4 4

5 o a c <: . OO 0 3 0 8 1

T n Q 7 2. 876 1 1 6 2 31 .07

2.83 3 4 0 2 3 31.49

2. 80 0 1 I 3 31.94

2. 789 2 3 0 2 32 .06

2.714 2 4 0 0 32 . 9 7 2. 66 3 2 2 8 0 33.6 3 2. 633 1 3 3 2 33.94

^. 61 4 1 2 5 2 34 .2 8 2. 585 2 3 6 1 34.6 7

2. 578 1 4 1 1 34 .7 7 2. 560 1 1 4 3 35.03

2. 557 1 2 1 3 35 .07

2. 54 8 2 2 8 1 35 .20

2. 538 4 3 4 2 35 .34

Calculated Pattern (Integrated)

o d (A) / hkl ZOC)

A = 1.54056 A

2. 535 1 2 1 35 3 6 2. 52 3 1 9 1 35 > 5 5 2. 44 5 2 1 0 0 36 > ' i 2. 44 2 3 5 3 35 .78

2.44 2 2 8 2 36 . 7 8

2.318 7 D

7J7 n • oc. 2. 220 1 7J c. aT nU • ox 2.193 1 ~f 7 4

1

.12

2. 188 2 3 3 3 41 .2 2 2. leo 1 3 7 2 41 .3 9

2.16 0 3 c. 1 n 11 4

1

.78

2. 13 4 1 nJ i u c. 42 .31

2. 13 0 1 3 7 4 2 .41

2. 124 1 2 9 2 42 .5 2 2. 109 2 3 9 1 42 .65

2. 09 4 1 1 1 0 2

ii 1 .lb

2. 072 1 1 8 3 4 3 .55

^. 02 5 1 1 4 4 44 .72

2. 00 2 2 2 1 1 1 45 .2 5

1 . 98 42 2 Q 1 2 1 45 .5 8

1 . 96 72 1 2 8 3 46 .10

1 . 92 83 1 0 o 4 47 .0 9

1 . 90 44 3 3 7 3 4 7 .72

1. 89 21 1 5 3 2 48 .0 5 1. 87 50 1 C

CD t o

C 1

1 . 82 32 1 3 8 3 49 .9 8 1. 81 71 1 2 6 4 50 .16

1. 81 28 1 1 1 3 1 50 .29

1. 80 95 1 D 0 0 50 .3 9 1. 80 46 1 6 1 0 50 .5 4

1 . 7854 2 4 6 3 51 .09

1. 7736 1 4 1 0 1 51 .3 3 1. 75 52 2 2 7 4 52 .05

1. 74 91 2 3 5 4 52 .26

1.701b 3 3 6 4 53 .82

117
Gadolinium Cliloride Hexahydrate, GdCI -GH 0 (monoclinic)

Structure

Monoclinic. Pn(7) or P2/n(l3), Z=2 [Marezio et al., 1961].

Lattice parameters

a=9.651±0.001, b=6. 525±0.001, c=7.923±O.OOlA,

3=93.65±0.02° [ibid.]

Scattering factors

Gd° [Thomas and Umeda, 1957] , corrected

for dispersion [Dauben and Templeton,

1955]

H°, O"^ , Cl"^ [3.3.1A]

Thermal parameters

Isotropic [Marezio et al. , 1961]

Density

(calculated) 2.478 g/cm^ [Marezio et al.,

1961]

Scale factor

2.514 X 10-*

Additional patterns

1. P.D.F. card 3-0392 [Dow Chemical Co., Midland,

Mich.]

Reference

Dauben, C.H. and D.H. Templeton (1955). A

table of dispersion corrections for x- ray scattering of atoms. Acta Cryst. 8,

841-842.

Marezio, M.,H.A. Plettinger, and W.H.Zachariasen (1961) . The crystal structure of

gadolinium trichloride hexahydrate, Acta

Cryst, 14, 234-236.

Thomas, L. H. and K. Umeda (1957). Atomic

scattering factors calculated from the

TFD atomic model , J .Chem. Phys . 26, 293-303

Calculated Pattern (Peak heights)

d (A) / hkl 2d(°)

A = 1.54056 A 6.525 41 0 1 0 13.56

e.312 100 -1 0 1 14.02

5.925 100 1 0 1^ 14.94

5.401 71 1 1 0 16.40

5.029 66 0 1 1 17.62

4.813 49 2 0 0 18.42

4.535 36 -1 1 1 19.56

4.388 43 1 1 1 20.22

3.952 59 0 0 2 22.48

3.874 11 2 1 0 22.94

Calculated Pattern (Peak heights)

d (A) / hkl 2d(°)

0 A = 1.54056 A 3. 550 71 -2 \ 1 25.06

3.411 63 5c.

1

X.

11 26.10

3. 361 lo 0 26.34

3.262 3 0 2 0 27.32

3.252 2 -1 1 2 27.40

3.155 1 -2 0 2

P Q 0^

3.136 7 1 1 2 28.42

3. 089 27 1 2 0 28.88

3.044 4 -3 0 1 29.32

2.965 7 2 0 2 30.12

2.910 5 3 0 1 OU . ( U 2. 681 17 3 1 0 31.02

2.659 17 1 2 1 31.26

2.541 3 -2 1 2 31.46

2.758 5 -3 1 1 32.44

2 . 699 3 pc 2 n 00 .lb

2.659 7

1

X. 1X 33.68

2.584 23 -2 1 -1- 34.66

2.528 18 2 2 1 35.48

2.517 11 0 2 2 35.64

2.502 10 \ 0

-K>J 35.86

2.460 16 _ 1 0c 36.50

2.444 2 0 1 -J 36.74

2.407 22 1 2 2 + 37,32

2.403 31 -1 1 3 37.40

2.395 25 -3 1 p 37 . 52

2.336 20 1 1 3 38.50

2.288 40 3 2 0 39.34

2.267 11 3 1 2 39.72

2.260 9 4 1 0 39.86

2.233 23 -2 1 3 40.36

O O Cs~t d* d.\J (1i 0 -4 1 1 *+ U • OD

2 2 2 u 1 in

D 0 3 0 + U 1 ii A

4 1 1 2.129 20 2 1 3 42.42

2 . 12o 1

1 3 0

O 1 1 D 2.118 -4 0 2 'rd. • DO

2.104 -2 -3 0 3 2.098 3 0 3 1

ii x no 2.056 16 -1 3 1 44 .00

2.051 12 0 2 3 44.12

2.042 12 1 3 1 44.32

2.021 10 -3 2 2 44.82

2.001 4 4 0 2 + 45.28

1.9820 3 2 3 0 + 45.74

1.9771 9 0 0 4 + 45.86

1.9427 17 3 2 2 46.72

1.9372 11 -2 3 1 + 46.86

1.9209 7 -2 2 3 47.28

1.9156 5 4 1 2 47.42

1.9058 13 0 3 2 + 47.68

118
Gadolinium Chloride Hexahydrate, GdCI -GH 0 (monoclinic) - continued

Calculated Pattern (Peak heights)

o

/I /A \ a (A) T1 hkl 2(9

A = 1.54056 A

1 . 8998 11 -5 0 1 47.84

1 . 6916 7 0 1 4 + 48.0b

1 . 878'+ 2 -1 1 4 48.42

1.8711 3 -2 0 4 48.62

1 .8596 4 4 2 1 48.94

1.8539 6 2 2 3 49.10

1 .8183 u, 5 1 0 49.26

1 .844-8 3 5 0 1 49.36

1 .8357 1 1 1 4 49 . 62

1 .8240 7 -5 1 1 49.96

1.7984 1 -2 1 4 50.72

1.7892 4 2 0 4 + 51.00

1.7756 4 5 1 1 + 51.42

1.7685 6 -4 1 3 + 01 , 54

1.7534 1 2 3 2 52.12

1.7422 3 3 3 1 52.48

1.6903 1 0 2 4 54.22

1.6806 6 -1 2 4 54.56

1.6755 6 -3 1 4 + d4 . 74

1 .6665 5 4 1 3 55.06

1 .6643 6 -1 3 3 55.14

1.6593 1+ 5 2 0 55.32

1.6499 4. 1 2 4 55.66

1.6413 6 1 3 3 + 55.98

1.6311 2 0 4 0 Do • 00

1.6138 2 4 3 0 57.02

1.6050 7 6 0 0 + 57.36

1.5883 4 3 1 4 + 58.02

1.5779 4 -4 0 4 + 58.44

1.5735 3 1 4 1 58.62

1.5565 3 -5 1 3 + 59.24

1.5476 2 -6 1 1 59.70

1.5448 3 2 4 0 59.82

Calculated Pattern (Integrated) A /A \ a (A) I hkl zec)

A = ) SADSd A

6 « 525 39 0 1 0 i. 0 • 0 D 6.312 97 — 1 U 1 14. 02

5.929 100 1X

PiU1 14.93

5.402 72 1 1 0 16.40

5.033 70 0 1 1 17.61

ii a 1 A 0c. AU U 1 A U 1 i 0 . H i 4.537 38 1 1

11 19.55

4.388 46 11

1X11 20 .22

3.953 68 0 0 2 22.47

3.875 12 2 1 0 22.93

3 . 552 86 11 i. 25 .05

3.411 73 2

1X 1 26. 10

3.381 16 Q 2 26.34

3.2b3 3 0 2 0 27.31

3.246 1 -1 1 2 27.45

3 . 156 7 nu C- 28 . 26

3.137 8

1111 5 26.42

3.090 34 11 0c. U 28.87

3.043 4 -3 0 1 29.33

2.965 8 2 0 2 30.12

0 Q 1 1 u 3 0 1 z0 nU • AD QV 2.881 20 70 1 U 31.02

2.858 21 1 <£

11 31.27

2.841 3 -2 1 2 31.46

2.758 6 -3 1 1 32.44

0 "7 11 ^ c 2 2 0 2.699 2 2 1 2 33.16

2.658 10 3 1 1 33.69

2.584 5 -1 0 3 34.68

2.584 24 -2 2 1 34.68

c. -J <L d.

1 2.516 12 U d. pc. 35.65

2.502 11 1 U 0 35.86

2.459 22 -1 2 2 36.51

2.444 2 0 1 3 36.75

all 1 s i d. ^7 . ?7

2.408 14 4- 0 0 37.31

2.403 25 " 1 1 37.40

2.394 25 0

11 0

c. 37.54

2.336 27 1 1 3 38.50

2.288 52 3 2 0 39.34

2.267 12 3 1 2 39.72

2.259 9 4 1 0 39.87

2.233 30 -2 1 3 40 .36

2.207 18 -4 1 1 40 .85

2.194 5 2 2 2 41.11

2.175 6 0 3 0 41 .48

2.172 1 3 2 1 41.54

2.139 6 4 1 1 42.22

2.129 25 2 1 3 42.42

119
Gadolinium Chloride Hexahydrate, GdCI • 6H 0 (monoclinic) - continued

Calculated Pattern (Integrated)

o d (A) / hkl 26r)

A = 1.54056

2. 122 2 1 3 0 42.58

2.117 13 -4 0 2 42.67

2. 3 -3 0 3 42 . 95

2.097 2 0 3 1 43.10

2 . 056 22 -1 3 1 44 . 00

2.050 5 0 2 3 44. 14

2. 012 15 1 3 1 44 • 32

2.021 13 -3 2 2 44 • 82

2.002 2 -3 ]^ 3 45 . 25

2.001 5 4 0 2 45.29

1.9851+ 2 1 2 3 45.66

1.9822 2 2 3 0 45. 73

1.9767 10 0 0 4 45.87

1.9763 3 3 0 3 45.88

1.9426 24 3 2 2 46.72

1.9373 1 4 2 0 46.86

1.9347 6 -2 3 1 46.92

1 .9210 10 -2 2 3 47 . 28

1.9128 1 1 2 47 . 49

1.9056 16 0 3 2 47 . 68

1.9044 3 -4 2 1 47.72

1 . 8996 7 -5 0 1 47 . 85

1 . 8918 5 0 1 4 46.05

1 . 8915 3 X •J 48 .06

1 . 8781 3 -1 1 4 48 .43

1.8710 4 -2 0 4 46.62

1 . 8598 5 4 2 1

1 . 8536 7 2 2 3 UQ . 1 1 1 . 8475 1

1 u UQt ~ *• Pat. 0

1 , 8447 L\ 5 0 1 1.8353 1 1 1 4 49.63

1 . 8236 1

-5 1 1 49 . 96

1 . 7985 1 -2 1 4 50 . 72

1 . 7909 3 -2 3 c 50.95

1 . 7891 (4. 2 0 4 51.00

1 .7760 2 -4 2 2 51.41

1.7751 1^ 5 1 1 51 . 43

1.7695 3 -3 3 1 51.61

1 . 7681 -4 1 3 51 . 65

1.7536 1 2 3 2 52.11

1.7423 5 3 3 1 52.48

1.6906 1 0 2 4 54.21

1.6808 9 -1 2 4 .54.55

1.6775 1 0 3 3 54.67

1.6751 6 -3 1 4 54.75

1.6667 6 4 1 3 55. 05

1.6641 7 -1 3 3 55.15

1.6587 4 5 2 0 55.34

1.6499 5 1 2 4 55.66

1.6416 2 -5 2 1 55.97

A

Calculated Pattern (Integrated)

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

A = 1.54056 A l.b415 7 1 3 3 55.97

1.6312 3 0 4 0 3D .03

1.6140 2 4 3 0 D ' . U J. 1.6033 1 1 4 0 1.6058 3 5 2 1 1.6052 5 6 0 0 57.35

1 . 6046 3 -5 0 3 D ' • j8

1 .6045 I -2 3 3 3 ' . j8

1.6006 -4 2 3 K "7 c; T 1.5831 7 3 1 4 56.03

1.5793 2 -1 4 1 58.38

1.5779 5 -4 0 4 58.44

1.5766 1 -1 0 5 58.49

1.5728 2 1 4 1 58.65

1.5604 2 -5 2 2 59.16

1.5588 2 6 1 0 59.23

1.5582 3 -5 1 3 59.25

1.5476 2 -6 1 1 59.70

1.5450 2 2 4 0 59.81

120
Hexamethylenediammonium Adipate, C H N 0 (monoclinic)

Structure

Monoclinic, P2i (14), Z=2 [Brown, 1966]

Lattice parameters

a=8.489, b=15.581, c=5.598A, ^=102. 9°

(published vglue: b=15.580A) [ibid.]

Scattering factors

H° , C° , N° , 0° [3.3.1A]

Thermal parameters

Anisotropic for carbon, nitrogen, and oxygen, isotropic for hydrogen [Brown, 1966]

Density

(calculated) 1.207 g/cm^

Scale factor

1.23 5 X 10*

Reference

Brown, C.J. (1966). Further refinement of

the crystal structure of hexamethylenediammonium adipate, Acta Cryst . 21, 185-190

Calculated Pattern (Peak heights)

d(A) / hkl 2d(°)

^ A = 1.54056 A

7. 78 37 0 2 0 11.36

7. 31 11 1 1 0 12 .10

5. 67 2 1 2 0 15 .62

5.t5 1 0 0 1 16 .2H

H.SS 8 1 1 -1 18 .26

H.HO 17 1 3 0 20.18

'.27 93 1 2 -1 20 .7 8 99 1 1 1 22 .1 6 t.OQ 96 2 1 0 22.20

3. 72 2 2 0 -1 23.90

3. 65 72 2 2 0 24 .3«» 3. 64 1 00 1 3 -1 21*. t 2 3.52 10 1 H 0 25 .26

3. 358 3 2 2 -1 26 .52

3.236 20 2 3 0 27 .5 t

3. 097 2 1 «» -1 28.80

2. 992 1 2 0 1 29 .84

1 2.938 6 2 1 1 30 .40

Calculated Pattern (Peak heights)

d(A) / hkl zec)

2. 91 5, 1 cD nu 30.64

2. 738 1 1 1 -2 32 .58

4l * t C. O

uH g 2 32.80

2.72 0 2 3 1 0 32.90

2. 706 3 0 5 1 33.08

2.687 7 0 1 2 + 33 .32

2.660 14 1 5 -1 33-66

2. 596 7 0 6 0 34.52

2. 566 2 3 2 -1 34 .9 4 2.555 2 2 0 -2 35 .1 0 2. 52 1 5 2 1 -2 35.58

2.489 9 2 5 0 35 .06

2.482 cD

1 6 G • 1 o 2.428 2 2 2 — 2 37 .00

2.405 1 1 i c. 37 .36

2. 389 1 2

cJ _ 1 37 .62

2. 324 1 1 2 2 36 .72

2.314 2 1 _ \ 38 .8 8 2.293 9 2 3 39 .26

2. 264 1 1

i| -2 39 .7 8 2.242 2 3 40.18

2.229 9 3 4 -1 40 .4 4

2.199 1 2 6 D 41 .00

2. 129 2 2 6 -1 42.4 2 2.054 3

1i 4 2

til Q 9 2 . 06 0 3 n 7 1 2. 05 6 3 2 1 2 4 4 • 0 0

2. 05 1 4 4 1 0 44 .12

2. 005 2 2 2 2 * 45 .1 8 1.97 54 1 c 5 -2 Ho . y U

1 . 9593 2 4 1 H b • J U

1 . 84 76 3 1 -2

1.8329 1

7 5 1 49.70

1.8267 3 4 4 0 49 .8 8 1. 8064 2 0 1 3 50 .48

1.76 28 3 1 8 1 51 .8 2

1 . 72 51 1 2 3 -1 53 .04

1.72 15 1 3 7 -1 53 .1 6 1.70 72 2 3 6 1 53 .6 4 1.6829 1 1 4 -3 54 .4 8 1. 6637 1 3 2 -3 55 .1 5

1. 6380 1 4 4 1 56 .1 0 1.6009 1 1 5 -3 57 .5 2

121
Hexamethylenediammonium Adipate, C, H^N„0, (monoclinic) - continued

12 26 2 4

Calculated Pattern (Integrated)

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

7.79 3H 0 2 0 11.3 5 7.31 10 1 1 3 12.10

5.67 2 1 2 a 15.61

5.'»S 1 0 0 1 16.2 3

<• .86 S 1 1 -1 18.26

'.i»D 16 1 3 0 20.1 7 ii.27 100 1 2 -1 20.77

*» • 01 93 1 1 1 22.15

4 . QD 1 1 2 1 D 22.21

3.72 2 2 0 -1 2 i . S 9

3.65 67 2 2 0 2<».3<» 3.6'» 80 1 3 -1 2f» .!» 2 3.52 1 2 1 < a 25.25

3.358 4 2 2 -1 26.53

3 . 2'» 2 1 3 1 2 7.49

3.236 21 2 3 27.5 « 3.098 3 1 -1 28.80

2.931 1 2 0 1 29.85

2.937 7 2 1 1 30. !» 1 2.916 1 I 5 0 30.5 3 2.739 1 1 1 -2 32.67

2.728 0 0 2 32,80

2.716 1 3 1 32.95

2.706 3 0 5 1 33.08

2.691 1 2 H -1 33.27

2.687 8 a 1 2 3 3.31

2.650 17 1 5 -1 33.66

2.600 3 3 2 0 3t .:4 7 2.597 7 0 6 0 3i».5 1 2.556 2 3 2 -1 3'*. 93

2.555 2 2 0 -2 35.09

2.521 6 2 1 -2 35.58

2. '32 1 1 5 1 36.01

2.'*89 11 2 5 Q 36.05

2. '78 2 1 6 0 36.2 3

2. •28 2 2 2 -2 37.00

2.»»05 1 1 1 2 37.35

2.389 1 2 5 -1 37.52

2.32'« 1 1 2 2 38.72

2.315 2 1 6 -1 38.87

Calculated Pattern (Integrated)

o d (A) / hkl '^0( )

o A = 1.54056 A 2.232 1 2 2 3 -2 39.27

2. 25'* 1 1 4 -2 39.78

2.243 2 3 1 1 43.1 7 2.229 1 2 3 4 -1 43.43

2.139 1 2 6 0 41.30

2.179 1 3 1 -2 41.4 0 2.1'49 1 1 7 0 42.30

2.129 2 2 6 -1 42.41

2.055 2 i 5 3 43.80

2 . 05 4 2 1 4 2 43.82

2.051 2 0 7 1 43.90

2.057 3 2 1 2 43 .99

2.05 3 2 0 5 2 44.08

2.05 1 2 4 1 0 44.1 3 2.01*8 2 3 5 -1 44.18

2. om 1 1 7 -1 44 . 3 6 2.026 2 3 3 -2 44.58

2. 005 2 2 2 2 45.19

1 .9757 1 2 5 -2 45.89

1 .96m 1 1 7 1 46.2 5

1 .9588 1 3 4 1 46.3 1 1 .9H 3H 1 4 3 -1 46.70

1.9101 1 2 7 -1 47.57

1 .8357 1 1 8 0 47.95

1.8473 5 4 1 -2 49.2 9

1 .8328 1 3 5 1 49.70

1 .8270 3 4 4 0 49.87

1 .8065 2 0 1 3 50.47

1.8054 1 4 0 1 50.5 1

1 .7530 4 1 8 1 51.81

1.7255 £.J 2 8 -1 53.0 3 1.7220 1 3 7 -1 53.1 4

1 .7075 3 3 6 1 53-6 3

1 .6828 1 1 4 -3 54.4 8 1.6533 1 3 2 -3 55.1 5

1 .6396 1 1 9 -1 56.34

1 .6380 1 4 4 1 56.10

1.6009 2 1 5 -3 57.52
Imidazole Zinc Chloride, {C^H^n^YnCl^ (monoclinic)

Structure Monoclinic, P2j /c (14), Z=4 [Lundberg,

1966]

Lattice parameters

a=7.956, b=11.856, c=12.078 A, 3=113°58'

±.005 ±.005 ±.005 ±2'

[ ibid .

]

Scattering factors

Zn° [Thomas, and Umeda, 1957], corrected

for the real part of the dispersion correction, [Dauben and Templeton, 1955]

.

N° , C° , CI" [Berghuis et al.,1955]

Thermal parameters

Isotropic [Lundberg, 1966]

Density

(calculated)

1.73 g/cm=' [Lundberg , 1966]

Scale factor

7.339 X 10*

Reference

Berghuis, J. , IJ .M.Haanappel ,]yi. Potters , B.O.

Loopstra , C .H .MacGillavry, and A .L . Veenendaal (1955) . New calculations of atomic

scattering factors, Acta Cryst . 8, 478-483

.

Dauben, C.H. and D.H. Templeton (1955). A table of dispersion corrections for x-ray

scattering of atoms, Acta Cryst . 8, 841-842

Lundberg, B.K.S. (1966) . The crystal structure of Di-imidazole-zinc (II ) Bichloride

Acta Cryst. 21, 901-909.

Thomas, L. H, and K. Umeda '(1957) . Atomic

scattering factors calculated from the

TFD atomic model, J.Chem. Phys . 26, 293-

303 .

Calculated Pattern (Peak heights)

a (A) 71 hkl zec)

A = /. :.<076 A 7.261 2 1 0 0 12.18

6.440 13 -1 1 1 13.74

6.197 100 1 1 0 14.28

5.925 5 0 2 0 14 .94

5.514 11 0 0 2 16.06

48 0 2 1 16 . 9b

5.087 92 -1 1 2 17.42

4.746 2 1 1 1 IS. 66

4.691 1 -1 2 1 18.90

4.081 2 -1 2 2 21 .76

'J 1 0 2 2 3.900 12 1 2 1 22.78

3.792 2 -1 1 3 23.44

3.760 10 -2 1 1 23.64

3.720 50 0 3 1 + 23.90

o . bHo 1 0 -2 1 2

OIL W 3 . 63b 28 2 0 0 24.4b

3.553 29 1 1 2 25.04

3.512 16 -1 3 1 + 25.34

3.474 7 2 1 0 25.62

3. 31b 17 -1 2 3 2b • 86

3.220 15 -2 2 2 + 27.68

3.142 1 1 3 1 26.38

3.125 5 0 2 3 28.54

2.993 1 2 1 1 29.76

2.965 lb 0 4 0 2.92b 2 -1 1 4 30 .54

2.863 d 0 4 1 31 .22

2.fcl7 4 -2 0 4 31 .74

2. BOO 1 -2 3 1 31.94

d* f 3 1 1 3 • 0

U

2.759 4 0 0 4 32.42

2.753 5 -2 3 2 32.50

2.744 4 1 4 0 32.60

2.741 5 -2 1 4 32.64

2 • 693 4 0 3 3 2.67d 2 2 3 0 33.46

2.650 3 -3 0 2 33.80

2.611 1 0 34.32

2.586 11 -3 1 2 + 34,66

2.545 2 -2 2 4 35.24

2.531 4 2 1 2 35.44

2.501 2 0 2 4 35.88

2.399 2 -1 3 4 37.46

2.379 4 -3 2 1 + 37.78

2.374 8 3 1 0 + 37.86

2.319 4 1 4 2 38.80

2.311 12 -3 1 4 + 38.94

2.294 2 -2 3 4 39.24

2.290 2 1 0 4 39.32

123
Imidazole Zinc Chloride, (C H N

Calculated Pattern (Peak heights)

o d (A) / hkl

2 . 265 3 -1 5 1 39.76

2.254 2 1 5 0 39.96

2.248 4 1 1 4 40.08

2.221 3 -2 4 3 + 40,58

2.192 3 -2 2 5 41.14

2 . 1 6 D 4 -1 5 2 41 .2b

2.170 2 0 1 5 + 41.56

2.15b 2 1 5 1 41.86

2. 146 3 -3 3 3 42.06

2. 142 3 2 4 1 42.16

c. • 'J o c

O

C.

11 3 5

LLLl 111 2.047 3 2 2 3 44.22

2.040 4 -1 5 3 44.36

2.017 1 -2 5 2 44. 9U

2.001 3 1 5 2 + 45.28

1 QQ 1 O i 2 5 45 .50

1.9820 2 -4 0 2 45.74

1.9763 4 0 6 0 + 45.88

1.9209 1 3 1 2 47.28

1.9171 3 -4 0 4 + 47.38

1 . 3827 1 1 1 5 48.30

1.879& 2 -4 2 2 48.38

1.8646 3 -3 3 5 48.80

1.8603 3 0 6 2 48 . 92

1.8553 3 -3 5 49.06

1 . 8462 2 -2 4 5 49.32

1.8413 2 2 1 4 49.46

1.828c5 2 -4 2 1 49.82

1.6233 2 1 5 3 49.96

1.6172 4 0 0 50 . 16

1.8131 3 -2 5 4 50.26

1.7775 1 2 2 4 51.36

1.7679 4 -2 6 1 + 51.66

1.7565 2 2 4 3 + 52.02

1.7490 2 2 5 2 + 52. 2d

1 7 "Z "7 Cj It ' O / 9 2 -3 5 3 + 52.62

1 .730d 1 -4 2 5 52.86

1.7179 4 1 3 5 53.28

1.7025 1 -2 6 3 53.80

1.6715 2 5 4 + 54 . 88

1 . 6665 2 2 6 1 55 .06

1.6560 1 -2 2 7 55.44

1.6505 3 -3 1 7 , 55.64

1 .6467 3 -4 4 2 + 55.76

1.6221 1 -1 7 2 56.70

1 .6174 2 1 1 6 + 56.8b

1.6081 1 3 5 1 57.24

1.571U 1 2 6 2 58.72

1 .5585 1 -5 1 2 + 59.24

1.5495 1 4 4 0 59.62

l^ZnCI^ (monoclinic) - continued

Calculated Pattern (Integrated)

o a/i /A 1 (Ji.) rI YLKl 2 6C)

A = 1.54056 A

2 1 nu

n 12.16

6.439 13 -1 1 1 13.74

6. 198 100 1 1 0 14.28

5.928 5 0 2 0 14.93

5.518 11 0 0 2 16.05

0 2

1 ib . yb

5. 088 97 -1 1 2 17.41

4.747 2 1 1 1 18.68

4.690 1 -1 2 1 18.91

4.084 2 -1 2 2 21.74

4^ •. iT^ u o Q^ CD 0 2 2 O 1 QQ

3.901 13 1 2 1 22.78

3.792 2

-1 1 3 23.44

3.759 11 -2 1 1 23.65

3.726 18 1 0 2 23.86

7 O 1 44 n xo

1X 23 . 90

3.648 12 -2 1 2 24.38

3.635 29 2 0 0 24.47

3.555 35 1 1 2 25.03

3.514 8 0 1 3 25.33

v-> • O i .5 1

11 011 25 • 33

3.475 7 2 1 0 25.61

3.317 20 -1 2 3 26.86

3.295 1 -2 2 1 27. 04

3.229 1 -2 1 3 27.60

1

p PC, 27 • 68

3.142 1 1 3 1 28.38

3. 1^6 6 0 2 3 28.53

2.998 1 2 1 1 29.78

2.964 20 0 4 0 30.13

2 — 1

J.

11

ii*+ 30.54

2.863 10 0 4 1 31.22

2.817 5 -2 0 4 31.74

2.799 1 -2 3 1 31.95

2.770 4 1 1 3 32.29

2 . 759 3 0 0 4 32.42

2.752 4 -2 3 2 32.51

2.7if5 1 1 4 0 32.60

2.^41 4 -2 1 4 32.65

2.693 5 0 3 3 33.24

2 . 675 2 2 3 0 33.47

2.650 3 -3 0 2 33.79

2.611 1 0 4 2 34.31

2.590 2 2 0 2 34.60

2.586 14 -3 1 2 34.65

2.544 2 -2 2 4 35.25

2.531 5 2 1 2 35.44

2.501 3 0 2 4 35.87

2.399 3 -1 3 4 37.46

2.382 2 -1 4 3 37,74
Imidazole Zinc Chloride, (C H N ) ZnCI (monoclinic) - continued

Calculated Pattern (Integrated)

d (A) I hkl

X = 1.54056 A

Z . jau 3 -3 2 1 37.77

2.374 5 3 1 0 37.86

2 . 374 2 2 2 2 37 . 87

2.320 4 1 4 2 38 . 79

2.311 7 1 3 3 38 . 94

2.311 8 -3 1 4 38.94

2.308 3 0 4 3 38.99

2 . 294 1 -2 3 4 39 . 24

c. . (toy 2 1 0 4

o ~ 1

crb 1 Or) . / b 2.254 2 1 5 0 39.96

2.248 5 1 1 4 40.08

c

_ 1 Oc

c: un .SI

^ . ^ X _oc.

ii •J ^ u • J o

oC. D H J. . 1 3 2.186 4 -1 5 2 41.27

2.171 1 -3 3 1 41 .56

0 1 7 n d. 0 1 5 H J. . DO

2.1 Do 2 1 5 1 41 . 86

O 1 /I i 2 • IM-o 3 -3 3 3 42 .06

2.142 3 2 4 1 42.15

2.0b9 1 0 2 5 43.72

2.052 2 -1 3 5 44. 10

2 . 046 3 2 2 3 44 . 22

2 . 040 4 -1 5 3 44 . 37

2.017 1 -2 5 2 44.91

2.001 1 -2 0 6 45.28

2.001 3 1 5 2 45 • 29

1 . 991

7

1 -3 2 5 4d . DO

1 o Q o n 2 -4 0 2u. 7/1 4-D . / '+ 1.9760 3 0 6 0 45.89

1.9757 2 -3 4 2 45.89

1 Q o n Q 1 o 1 od 1.9172 3 -4 0 4 47.38

1.9142 1 3 3 1 47.46

1.8834 1 1 1 5 48.28

1.8797 2 -4 2 2 48.38

1.8645 3 -3 3 5 48.80

1.8603 2 0 6 2 48.92

1.8548 3 -3 1 6 49.08

1.8459 3 -2 4 5 49.33

1.8406 1 2 1 4 49.48

Calculated Pattern (Integrated)

d(A) / hkl

A = 1.54050 A 1.M291 2 -4 2 1 49. 81

1.8226 1 1 5 3 50. 00

1 .8175 4 4 0 U 50 . 15

1.8140 1 -2 5 4 50 . 25

1.7887 1 -4 1 5 51

.

02

1 . 7775 1 2 2 51. 36

1 . 7718 1 -1 6 3 51. 54

1 . 7703 2 0 4 b 51

.

58

1.7685 3 -2 6 1 51. 64

1.7671 2 -3 5 2 51

.

68

i . / j6j 1 -2 6 2 52. 02

L • 1 DOH- 1 2 4 3 52. 02

1 . 7b 1

5

1 _3 c;

1 Oc. • X1 Ao

1.7490 2 2 5 2 52. 2b

1 .7384 1 -3 5 3 52. 60

1 . 7376 1 4 2 0 52. 65

1.7306 2 -4 2 5 52. 86

1.7179 6

1 7 5 D J . c o 1.7027 2 -2 6 3 53. 79

1.6870 1 -1 5 5 54. 34

1 . 6741 1 0 7 1 54. 79

1.6714 2 -3 5 4 54. 89

1 . 6661 1 2 o i1u fto

1.6560 2 -2 2 7 55. 44

1.6506 2 -3 1 7 55. 64

1 . 6476 1 -4 4 2 55. 75

1 . 6470 1 1 5 4 55. 11

1 . 6464 1 ~4 (| 3 ss

.

79

1 . 6451 1 -4 3 5 55. 84

1 .o220 1 -1 7 2 5b. 71

1 . 6177 1 -2 6 4 5b. 87

1 . 6172 1 1 1 6 56

.

89

1.6030 1 3 5 1 57. 24

1 .5711 1 2 6 2 58. 72

1 .5605 1 2 2 5 59. 16

1.5535 2 -5 1 2 59. 24

1 . 5494 1 4 4 0 59. 62

1.5444 1 -4 4 5 59. 84

1.5358 2 -3 3 7 60

.

20

1.5237 1 0 2 7 oO 74

1.4770 1 -1 7 4 d2 87

125
Lithium Beryllium Fluoride, Li^Bel^ (hexagonal)

Structure

Hexagonal, R3 (148) ,Z=18 [Burns and Gordon, 1966]

Lattice parameters

a=13.29±0.01, c=8.91±0.01A [ibid.]

Scattering factors

Li'", Be'"^ F" [3.3.1A]

Thermal parameters

Anisotropic [Burns and Gordon, 1966]

Density

(calculated) 2.169 g/cn?

Scale factor

9.496 X 10*

Additional patterns

l.PDF card 6-0557 [Thilo and Lehmann, 1949]

Reference

Burns, J.H. and E.K.Gordon (1966). Refinement of the crystal structure of Lis BeF4

Acta Cryst. 20, 135-138.

Thilo, E. and H.-A. Lehmann (1949). Uber

das System LiF-BeFs und seine Beziehungen zum System MgO-SiOg , Z. Anorg. Chem.

,

258, 332-355.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.54056 A

38 1 1 a 13.32

i*. 15 9 0 1 2 21 .38

3.91 0 1 2 1 1 P? 7 U

3 . 8*4 '?r\ 3 0 0 ^ J . X 0 3.52 c. 2 Q c. 25 .2 6

3. 32 1 55 2 2 0 26.82

3.112 4 1 2 2 28 .66

3 . 00 6 1 3 1 -1 29 .70

2.73 8 1^ 4 0 1 32 .6 8 2.712 i 1 1 X J i'^ n

2. 512 23 4 1 0 35.72

2. 1 00 0 3 3 38 .30

Cm C 1 C 1 7 2 -2 J3 .0 4 ^ . ^1 D 95 3 3 0 + ii n 70

3 1 0 4 41.2 4

2. 0«»5 2 5 0 2 44 .26

1. gs^s 2 4 2 2 46.42

1.9179 15 1 4 -3 + 47.36

8 2 5 0 49 .42

1 0 0 C "7 1 3 1 -4 49 .8 8

1. 7756 2 3 3 3

••• 51 .42

1. 7416 2 4 3 -2 + 52 .50

1 "7 "5 T 1 1 • I C d\ 1 6 1 -1 53.14

1 7n oc, 1 • f\j do 2 2 0 5

c 7 on 3 J .0 U

1 £1 f1 0 a

2 1 2 5

c c 7 n

1. 61 12 15 6 0 3 + 57,12

1. 571C 2 0 2 1 58 .7 2

1 • 3D b I 4 2 4 4 CO 1 li by • .5 H

1 c; "5 ti c 5 1 7 0 bU • r U

1 c 1 c n

2 1 5 -4

1 • 3U ^

1 2 6 2 D 1

1 «

(iL 0 A0 1. '8'*8 7 0 0 6 62 .50

l.'«5<»0 2 4 5 -1 63.98

1. 3562 14 7 1 -3 69 .2 2 1. 35 00 2 5 1 -5 69.58

1. 30 30 6 3 6 3 * 72.48

1. 2787 4 9 0 0 74.08

1.23 33 4 3 3 6 77.30

1. 21 30 3 5 5 -3 > 78 .8 4

126
Lithium Beryllium Fluoride, Li^Bef^ (hexagonal) - continued

Calculated Pattern (Integrated)

o d (A) 1 hkl 2ec)

A = 1.54056 A

6.64 34 1 1 0 1 3. 31 4.15 10 0 1 2 21

.

37

3.91 1 5 2 1 1 22. 73

3.91 11 1 2 -1 22. 73

3.84 21 3 0 0 23. 16

3.52 2 2 0 2 25 . 26

3.322 64 2 2 0 26. B 1 3.112 2 1 2 2 28. 66

3.112 2 2 1 -2 28. 66

3.005 1 3 1 -1 29. 70

2.738 1 nU

«1 5£ • 6 8 2.711 18 I 1 3 33. 0

1

2.711 19 1 1 - 3 3 3. 0

1

2.512 17 4 1 0 35. 72

2.512 11 1 4 0 35. 7 2

2.349 58 3 3 3 38. 29

2.349 67 0 3 3 38. 29

2 .271 1 3 2 -2 39. 65

2.229 1 0 5 1 40. 44

2.215 100 3 3 0 40. 70

2.214 11 2 2 3 40. 71 2.214 3 2 2 -3 40. 71

2.187 2 1 Q 4 41. 25

2,04 5 3 5 0 2 44. 25

1 . 95 46 3 4 2 2 46. 42

1 .9178 9 1 4 3 47. 36

1 .9178 9 1 4 -3 47. 36

1.8430 8 5 2 0 49. 41

1 .84 30 4 2 5 0 49. 41

1.8267 1 3 1 -4 49. 88

1.7756 2 3 3 3 51. 42

1.7756 1 3 3 -3 51. 42

1.7614 1 4 0 4 51. 87

1.7416 1 3 4 2 52. 50

1.7416 2 4 3 -2 52. 50

1.7221 2 6 1 -1 53. 14

Calculated Pattern (Integrated)

d (A) / hkl 2e(")

A = i SAO^if, A

1 .7026 1 2 3 - (| 53.80

1.7023 2 c n c 53.81

1 .6490 1 1 2 5 55.69

1 .6490 1 2 1 -5 55.69

1.6114 1 £ 6 0 3 J / « 1 J 1.6114 10 0 6 3 57.11

1.5711 3 6 2 1 58.72

1.5562 3 2 4 4 59.34

1 .5562 1 4 2 -4 59.34

1 . 5560 \ 1 3 -5 59.35

1.5560 2 3 1 5 59.35

1.5245 5 1 7 0 60. 70

1 .5245 3 7 1 a 60.70

1 .5152 1 1 5 -4 61.11

1.5150 1 n (l cJ

fi 1 1 ? 1.5025 1 c

cD £.J 61. o8

1 .4850 1

1

u nu

co 62.49

1.4539 2 4 5 -1 63.98

1.4539 1 5 4 1 63.98

1 . 35 62 3

\1 r _ 7 m C C. 1.3562 7

7f 1 » 69.22

1.3562 3

1X 71 J 69.22

1.35 62 8 7 1 -3 69.22

1 .35 57 2 2 2 6 69.24

1.35 57 2 2 2 -6 6 9.24

1.34 97 1 5 1 -5 69.60

1 .3030 1 6 3 3 72.4 8 1.3030 4 3 6 3 72.4 8

1 .3030 3 3 6 -3 72.48

1.3030 2 6 3 -3 72.48

1.2788 6 9 0 0 74 .07

1.2558 1 2 8 0 75.67

1.2334 4 3 3 6 77.29

1 .2334 4 3 3 -6 77.29

1.2131 3 5 5 -3 78.84

1.2131 3 5 5 3 78.84

127
Lithium Rubidium Fluoride, LiRbF (monociinic)

Structiire

Monociinic, C2/c (15), Z=8 [Burns and

Busing, 196S]

Lattice parameters

a=5.83+0.01, b=ll,16±0.02, c=7 . 86±0 . 02A

,

3=94°55' [ibid.]

Scattering factors

Li'^MS .3 .lA] ; Rb°,F~M3.3.1A] , corrected

for real and imaginary dispersion,

[3.3.2B]

Thermal parameters

Isotropic: Rb 1.73; Li 2.50; F(l) 1.40;

F(2) 1.80; F(3) 2.10

Density

(calculated) 3.40 g/cm^ ;

Scale factor

4.815 X 10*

Reference

Burns, J. H. and W.R. Busing (1965). Crystal

structures of rubidium lithium fluoride,

RbLiFs , and cesium lithium fluoride,

CsLiFs , Inorg. Chem. 4, 1510-1512.

Calculated Pattern (Peak heights)

o d (A) / o ^ = 1.54056 A

5. 56 29 0 2 0 15.8 3 5. 15 6 1 1 0 17 .20

'4.54 J 1 Q 2 1 J • D ^

3 9

- 1 1 \ 1 ^ • o o

11 1 CL ^ • 1 b 7c 7c 1 1 ^ I « J 4

'S. 91 Z2 Q 0 2 22 .70

3. 24 50 -1 1 2 27 .52

1 O 3 2 2 3.01 7 r

2

1 c 29.5 6

2 o 95 5

c c DD _ 2 31

X. 30.22

2. 90 4 2 0 0 30 .76

2. 86 3 30 1 3 1 31 .22

2.78 9 52 4 nU 32.05

2. 62 9 15 n

u 4 1 34 .0 8 2. 576 1 3

JC U 34 .8 0

2. 505 15 -2 2 1 35 .82

2.435 45 -2 0 2 35 .8 8 2.394 J

J 11 37 .5 4 2.365 1 CO (J 36.02

2.272 •7

1 c. 39.5 4

2.26 1 3 1 1 3 39 .84

2. 24 2 12 2 0 2 40.1 3 2. 23 2 3 — 7 c. 40.33

2. 08 3 3

11 cD u + 43.4 0 2.053 5 I 44.08

2. 029 9 -1 5 1 44 .6 2 2.012 15 2 0 45.02

1.9985 7

c

1 45.34

1 . 92 17 4

/I*T I 4 7.25

1. 90 73 1 7 _ 2 c J * 47.64

1 . 8908 2 -3 1 1 46 .08

1. 8784 10 -i 1 ^ 46 .4 2

1 . 36 32 1

1 cJ

o

c. 48.84

1 . 85 96 1

n

U

rO

nU 48 .9 4 1.83 43 1 3 _ o

c 4 49.6 5

1. 81 65 6 1 5 2 * 50.18

1. 81 11 3 Q 6 1 50.34

1 . 7853 9 1 1 4 51.12

1 . 77>49 4 _ "2 J 51.4 4

1 . 75 79 1 5 C 7J 51.56

1 , 74 76 4

"5 C."5 52 . 3 0

1 . 7049 15 -3 3 1 53 .72

1. 5920 1 -2 0 4 54 .1 5 1.58 00 5 0 6 2 54 .5 8

1. 65 04 D 3 1 2 55 .28

1. 55 16 5

7

3 1 55 .60

1.6413 8 -2 4 3 55 .98

1. 56 52 e o 5 0 58 .92

1 . 55 23 8 2 0 4 59 .08

1 . 54 95 5 2 4 3 59 .52

128
Lithium Rubidium Fluoride, LiRbF (monociinic^ - continued

Calculated Pattern (Peak heights)

o d (A) / hkl 200 , A = 1.54056 A

1. 5222 1 2 6 1 60 . 80

1 • 51 5 C 4 -1 7 1 + 61 . 1 2

1 » 50 7 3 4 Q 5 61 . 4 4

1 • 5G 2

1

rb 1 7 1 1 7 n 1.18 7 8

11 -3 3 3 62 . 36

1.4780 3

-iL 6 2 62 . 8 2

1 £i c; u P 1 . H J H G

-1o -3 5 1 63 , 34

L 9 ^ 0 c. ^ 7 4 0 U 64 . 08

1.44 O 1 7r -1 5 4 64 . c 4

1 .4423 "7J -1 7 2 64 . 56

1.4316 2

-> 6 2 65 , 1 0 1.42 77 5

- 3 1 4 65 . 30

1 . 42 00 5 1 7 2 •f 65 . 70

1 . 40 5^: 7 \ c 14 t>6 < 4 8 1.40 15 6 -4 0 2 66 < 0 8

1. 38 57 7 -2 2 5 67 ,,5 4

1 . 37 57 1

1 3 5 66 .10 1.37 15 1 -2 6 3 + 68 < 34

1. 36 55 ? 5 0 fc » b 0

1 . 36 34 4 4 2 1 + ofc .30

1. 359S 2 -4 2 2 69 .00

1 7 ii 1 O li 3 5 2 70 .06

1 7 7 Q X -1 7 3 70 .2 8

1 7 1 1 X • jx ^1 c. 3 1 4 71 .90

T

_) Q 0 6 72 .3 4

1. 2953 3 2 2 5 72 .9 8

X . £ C 5 ^

7 4 4 0 + 73 .4 4

i . C.O £i -4 2 3 73 .8 2

1 O "7 7 "5 11 -I 4 5 74 .4 6

1 o c c a 1 • £ 0 D 3

1i 4 4 1 75 .66

1.2523 2 -4 4 2 75 .3 2 1.23 41 1 2 S 1 77 .24

1 . 23 04 4 a a 3 + 77 .52

1. 22 61 3 _ 3 \ 1 f • 64

1.22 23 3 -1 7, 4 78 .08

1. 21 00 3 -3 5 4 79 .08

1 . 20 16 4 -1 1 79 .74

1 . 1966 5 4 2 3 + 80 .14

1.1934 3 -3 7 2 80 .4 0 1. 1822 2 0 4 6 ai .32

1.1561 2

3 7 2 83 .56

1.1541 2

2 0 6 33 .7 4 1. 1496 1 -2 3 3 84 .14

1. 1445 1 4 6 0 84 • 60

1. 136iJ 1 3 5 4 85 .30

1. 1259 1 -2 4 6 86 .34

1. 12 17 2 -1 5 6 + 86 .74

1. 11 90 2 -4 5 2 87 .00

1.1161 3 2 8 3 87 .28

1. 11 07 2 -5 3 1 f 87 .82

1. 092C 1 -4 2 5 88 .72

Calculated Pattern (Integrated)

0 d (A) I zec)

A = 1.54056 A

5. 58 22 0 2 c 15.8 7 5. 15 1 Q 4. 54 24 0 2 1 19.52

4.4b 3 \ -

1

1 1 1 9 • b (5 4. 16 18 1 1 1 21.33

3. 92 28 0 0 2 22 .5 3 3. 24 44 -1 1 2 27 .5 2 2. 21 15 J 2 2 27 .3 1 3. 01 32 1 1 2 29 . & 6

2 . 95 6 53 -1 3 1 3 0.21

2. 904 56 2 0 0 30 .7 0 S4 11

< 1 31.21

2» 79 0 4 9 u

iiH

n 32.05

2*623 15 \u i 34 .0 9

2 • 57 6 1

3

3 T

c. 0 34.73

2. SO 4 15 -2 2 1 35 .6 3 2 • 43 S 46 0 2 36 .E 9

^ • ^0 Z 1 1 1 3 7.39

? 7 Q /i 49 C 1 37.54

c. • JO H 1 bO J 3

7 u ,T 7

2. 27 2 7 4 2 39 .5 3

1 3 3 • 0 D 2.242 1 ? 2 0 2 4 0.18

2.231 2 -2 2 2 40.3 9

2 . 08 3 3 1 5 0 43 .4 0

2. 08 1 1 2 2 2 43.4 6

2 . 05 3

cD -1 3 3 44.08

2 . 02 9 -1 1 44.52

? m :? 1 0

14 Q 4 . U <1

1 qo Q p i . JDOC r 1 5 \ 4 J . J o

1. 92 14 4 2 4 1 47.2 7

1 Q n 7 ^

i . 3 J / D 1

8

-> c. 7 11 7 " 7 4 1 . 0 -i 1 . 90 61 1

0

0

1142J 4 7.57

1 . 89 05 2 _ 7 11 1 48.09

1. 87 81 1

1

i 4 4 8.43

1. 86 32 14 -1 5 2 48.34

1.8000 7 0 5 0 48.93

1 . 83 44 14 — c 4 2 49.56

1 . 81 85 3 3 1 1 50.12

1.8163 5 1 5 2 50.13

1 . 80 97 1 0 6 1 50.3a

1. 785o 11 1 1 4 51.11

1. 77 50 3 -3 1 2 51.4 4 1. 76 75 17 2 2 3 51 .£ 7 1. 74 79 4 2 4 2 52 .3 U

1. 73 49 18 - 3 3 1 55.7 2 1. 69 23 1 -2 0 4 54 .1 6

1 . 68 01 6 0 6 2 54 .5 8 1. 60 05 7 3 1 2 55 .2 7 1. 65 15 5 3 3 1 55 .6 0
Lithium Rubidium Fluoride, LiRbF, (monoclinic) - continued

Calculated Pattern (Integrated)

d (A) / 2dC)

A = 1.54056 A

1 . 64 14 9

7 55 .93

1. 56 63 9 1 6 0 58 .9 2

1 . 56 23 4 2 0 4 59 .C 7 1. 54 97 7 2 4

7 59 .6 1

1 . 52 24 2 2 6 1 60 .7 9

i . 51 51 2 1 7 i 61.11

1. 51 46 2 0 5 3 61 .1 3 1. 50 79 5 0 2 5 61 .44

1. 5022 6 1 7 1 61 .70

1. 48 76 1 -3 3 3 52.37

1. 47 80 ^ 2 ^; ? ft 9 1.454& 3 -3 5 1 63 .9 4 1. 45 21 3 4 Li 0 64 .0 7 1. 44 91 5 -1 5 4 64 .2 2

1 . 44 22 3 -1 7 2 64 .5 b

1.43 16 1 c. CD c c c in o3 . 1 U

1. 42 7j 5

- 7

1 4 65.29

1. 42 75 3 -1 3 5 65 .3 1

1 . 42 12 1 3 5 1 65 .5 4

1 . 42 01 6 1 7 2 65 .6 9

1.40 53 8 1 5 4 66 .4 8 1.4012 3 -4 G 2 66 .69

1 . 38 5ij 10 -2 2 5 57 .5 3

1 . 37 57 1 3 5 6a . 1 0

1 . 37 34 1 0 8 1 66 .2 3

1. 37 13 1 -2 & 3 68 .3 5

1. 36 57 ? C 4 5 68 .6 7

1 . 36 37 3 4 2 1 68 .7 8 1. 36 33 2 2 4 4 68 .8 1 1. 35 90 1 -4 2 2 69 .0 5

1 . 34 19 5

7J b •J 70 .0 6

1. 33 81 1 -1 7 3 70 .2 9 1. 31 20 2 3 1 4 71 .90

1. 3052 4 0 0 6 72 .3 4

1. 29 53 3 2 2 5 72 .98

1. 28 88 1 1

11 5 73 .4 1 1. 28 81 3 4 4 0 73 .4 5

1 . 28 26 5 -4 2 3 73 .8 2

1 . 27 31 1 -2 4 5 74 .4 6

1. 25 56 2 4 4 1 75 .6 7

1. 25 22 2 -4 4 2 75 .9 3 1. 23 44 1 2 3 1 77.22

1. 23 06 1 -2 0 6 77.50

1. 23 03 3 0 8 3 77.52

1. 2261 3 -3 7 1 77.8 4

1.2227 3 -1 7 4 78.1 0

1. 20 99 4 -3 5 4 79.09

1.20 16 5 -1 9 1 79.74

1. 1967 5 4 2 3 30.1 3 1. 1960 2 1 7 4 30.1 3

Calculated Pattern (Integrated)

o d(A) I hkl

A = 1.54056 A

1 1 Q 1 . 1 3 3<: 7

-1 o i 1. 1926 1 -3 7 2 80 .4 4

1. 1916 1 -4 4 3 80 .5 4 1. 18 22 3 0 4 6 81 .3 2 1. 15 52 2 3 7 2 83 .5 5

1 . 15 41 1 2 C 6 83 . 7 4 1. 14 97 ? -2 8 3 84 .1 3 1. 14 46 2 4 6 0 84 .5 9 1. 13 59 2 3 5 4 85.3 0 1. 12 59 1 -2 4 6 86 .3 3

1. 12 16 1 4 4 3 86 .7 3 1. 12 17 1 -1 5 6 8b .7 4 1. 11 92 2 -4 6 2 36 .9 8 1. 11 66 2 2 6 3 87 .2 2 1. 11 60 1 0 1 0 0 87.29

1. 11 53 2 3 3 5 87 .3 1 1. 11 06 2 -5 3 1 87 .8 2 1. 10 96 1 -1 7 5 87.90

1. 0920 2 -4 2 5 39 .7 2

130
Lithium Uranium Fluoride, LiUF (tetragonal)

Structure

Tetragonal, I4i /a (88) ,Z = 16 [Brunton, 1966]

Lattice parameters

a=14.885±0,002, c=6 . 547±0 , OOIA

(published value: a=14.B84A) [ibid.]

Scattering factors

Li""^ , and F"^ [3.3.1A]

U** [Cromer and Waber, 1965] , corrected

for dispersion using Af'=-4 and Af"=16

Thermal parameters

Anisotropic for uranium, isotropic for

fluorine and lithium [Brunton, 1965]

Density

(calculated) 6.23 g/cm^ [ibid.]

Scale factor

205.3 X 10*

Additional patterns

1. PDF card 10-121 [Insley et al.,1956].

This card represents data for Li^UsFaj

which is very close in composition.

Reference

Brunton, G. (1966) . The crystal structure

of LiUFg , Acta Cryst. 21, 814-817.

Cromer, D.T. and J.T. Waber (1965). Scattering factors computed from relativistic Dirac-Slater wave functions. Acta

Cryst. 18, 104-109.

Insley, H., T.N. McVay, R.E. Thoma and G.

D. White (1956) . Optical properties and

x-ray diffraction data for some inorganic fluoride and chloride compounds ,ORNL2192, pg.30. Oak Ridge National Laboratory, Tennessee.

Calculated Pattern (Peak heights)

d (A) / hkl 2d(')

A 1.540',

6

7 • 44 11 0 2 Q 5. 99 24 0 1 1 14.7 8 5.26 88 2 2 0 16.84

4. 67 1 00 2 1 1 19.00

3. 96 50 0 3 1 22 .4 6 3.493 49 2 3 1 25.4 8 3. 329 64 4 2 0 25 .7 6

3. 162 46 1 4 1 28 .2 0 2. 996 52 0 2 2 29.80

2. 779 18 2 2 2 32 .1 8

2. 71 1 20 0 5 1 33.0 2 2. 546 11 5 2 1 35 .22

2.481 1 0 6 0 35 .1 8 2. 354 8 6 2 0 38 .20

2. 334 2 4 2 2 38 .5 4

^ ^3 C. o X b 1

7 Q Q 2. 179 1 5 1 2 41.4 0 2. 102 16 3 6 1 43.00

2. 073 10 2 1 3 43.6 2 2. 064 29 6 4 0 43.8 2

2 • 05 1 47 4 4 2 44.12

2. 02 2 2 0 7 1 44 .7 8 1. 9977 10 0 3 3 45 .36

1. 9771 13 0 6 2 45 .8 6 1.9513 11 7 2 1 46 .50

1 . 92 94 8 2 3 3 47.0 6

1. 91 10 18 6 2 2 + 47 .5 4 1. 8675 15 4 1 3 48 .7 2 1. 86 10 20 0 8 0 48 .90

1. 83 02 7 5 5 1 + 49 .7 8

1 . 7769 1

1

4 7 1 51.3 8 1. 76 03 11 0 5 3 51 .90

1. 7553 7 6 6 0 52 .06

1. 7125 5 5 2 3 53 .4 6 1.68 34 8 8 3 1 54 .4 6

1 . 63 70 4 0 0 4 1. 6290 4 1 6 3 56 .4 4 1. 58 09 13 2 8 2 58 .32

1. 56 76 7 5 7 1 58 .86

1. 56 33 7 2 2 4 59 .04

1. 5561 3 3 6 3 59.3 4 1. 5462 6 6 6 2 59.76

1. 5341 G 5 8 1 f 60.28

1 . 52 31 1 0 7 3 60 .7 6 1.4921 4 7 2 3 62 .1 5

1. 4835 1 8 4 2 62 .56

1. 4725 6 4 9 1 63 .0 8 1. 46 88 11 4 2 4 63 .26

1. 4597 5 ID 2 D 63.70

1.4447 2 10 1 1 64 .4 4

131
Lithium Uranium Fluoride, LiUi: (tetragonal) - continued

Calculated Pattern (Peak heights)

d (A) / nkl 2d(°)' o A = 1.54056 A

1 . '•Z 5t> 2 6 5 3 + 64 ,9 0 1. to 94 3 4 7 3 66 .26

1. 3930 2 10 3 1 67 .1 4 1. 3821 3 4 10 0 + 67 .7 4

1 . 3693 1 7 8 1 68 .4 b

1. 36 17 4 8 3 3 + 68 .90

1 . 35 51 10 0 1 0 2 69 .2 8 1. 3<«66 2 6 9 1 + 69 .7 8

1 . S"* 36 4 2 6 4 + 69 .9 6

1. 33 30 2 10 2 2 + 70 .6 0

1. 32 52 1 0 1 1 1 71 .08

1 . 31 55 3 8 6 0 71.6 8 1. 30'45 3 2 1 1 1 + 72 .38

1. 2980 3 6 7 3 72 .8 0

1 . 28'«7 2 2 1 5 73 .6 8 1.2826 6 o 4 4 73.8 2 1. 2787 5 8 5 3 74 .0 8 1. 27 64 3 10 6 0 74 .24

1.27 32 2 4 1 0 2 74 .46

1. 26 62 1 0 3 5 74 .94

1 . 2'» 84 3 2 3 5 + 76 .20

1. 24 26 3 4 9 3 * 76 .62

1. 23 03 4 1 4 5 77 .4 8 1.22 90 6 0 8 4 77 .6 2

1. 22 56 4 10 1 3 77 .8 8

1 . 22 35 3 12 2 0 + 78 .04

1 . 21 46 2 12 1 1 78 .7 2

1 . 1986 3 7 1 0 X 79.9 8

1 . 13 59 2

• n 80.2 0

1 . 19 36 2 10 3 3 80 .38

1. 18 92 2 5 1 0 2 + 80 .7 4

1 . 18 34 2 5 2 5 f 81.2 2

1 . 1786 1 7 8 3 81.6 2

1 . 16 89 1 1

g 82.4 4 1.1641 1 9 6 3 82 .8 6

1. 1545 1 1 6 5 83 .70

1. 1365 2 2 1 1 3 + 85 .3 4 1. 12 76 2 3 6 5 + 86 .1 6 1. 11 51 2 2 1 3 1 * 87 .38

1. 1095 3 6 1 2 Q 87 .9 4

1. 1075 7 4 12 2 88 .1 4 1. 1027 1 7 2 5 88 .6 2 1. 0988 2 11 4 3 + 83 .0 2

1. 0953 5 10 8 2 + 89 .38

1. 0909 1 10 9 1 89 .8 4

1. 0893 3 2 1 0 4 90 .00

1. 0794 3 0 2 6 91 .06

1. 0757 2 1 12 3 + 91 .46

1. 06 81 2 2 2 D 92.30

1.06 46 V 7 10 3 92.70

132

Calculated Pattern (Integrated)

d <A\ r

1 hkl ZdC)

A = 1.54056 A 7,44 I 0 2 0 1 1 .88

5.93 27 0 1 I 14 .77

5. 2d 100 2 2 0 16 .8 3 •J.67 91 2 1 1 19 .30

4.67 25 1 2 1 19 .00

t Q t: J . 3D O J nU 3 1 22 .47

3.t92 3 "Z 2 1 25 .4 9 3. '92 62 c 1 25 .49

3. 328 46 2 a 26 .76

3. 328 37 2 4 0 26 .76

3 . 1 o 1 3 1 4

1i 1 28 .20

3.151 31 1

/IH 1 26 .20

2.996 71 n ->

c. ^c 29 .79

2.780 25 2 2 2 32.18

2.710 3 4 3 1 33 .33

t

7 • 7f1 n i u

7 4 1 33 .0 3 2.710 23 0 5 1 33 .03

2.546 1

5 2 1 35..21

2.545 4 2 5 1 35 .21

2.481 2 0 6 0 36..18

2 . 35 7 6 2 0 38, 21

2.35'* 6 2 6 3 38, 2 1 2.334 3 4 2 2 38.54

2.292 3 6 1 1 39, 27

2.29 2 1

1 6 1 39. 27

2.179 2 5 1 2 41, 4 1 2.102 1 6 3 I 43. 00

2.102 23 3 6 1 43. 00

2. 07'» 1 1 2 3 43. ol

2.074 13 2 1 3 43. 61

7 n ^ u b 4 3 43. 82

2.054 21 6 0 43. 62

2.051 70 'J 2 44 . 1 2 2.022 2 0 7 1 44. 78

1.9975 15 0 3 3 45. 36

1.3/ 1 Q "7 "7 O / <: 1 Q 1 3 0 6 2 45. 86

1.9516 17 7 2 1 46. 4 9

1 .929>3 1 3 2 3 47. 36

1 .9293 1

2 3 3 47. 36

1.9109 15 6 2 2 tl. 5 4 1.9109 13 2 6 2 47. SH

1 • o D r o 4 1 3 48. 72

1.8675 10 1 4 3 48. 72

1 .8505 29 0 8 0 48. 93 1.8299 10 6 5 1 49. 79

1.8299 1 5 6 1 49. 79

1 .7769 1 8 1 1 51. 38

1 .7769 7 7 4 1 51. 38

1 .77 59 8 4 7 1 51. 38

1 .7769 2 1 8 1 51. 38
Lithium Uranium Fluoride, LiUF (tetragonal) - continued

Calculated Pattern (Integrated)

d (A) / hkl o X = 1.54056 A

1 .7501 3 4 3 3 51

.

9 1 1.7501 ' 3 If 3 51

.

9 1

1 .7601 13 Q 5 3 51

.

9 1

1 .75'»2 1 6 6 3 52. 09

1.7128 5 5 2 3 53. 4 5

1 .7128 2 5 3 53 . 4 5

1 .6635 7 g 3 \ 54 . 4 6

1 . 68 35 6 3 3 54 . 4 6 1.63 67 7 0 0 4 56. 1 5

1 .6287 2 6 1 3 56. 4 5

1 .6287 5 3 56, 4 5 1.5807 8 8 2 2 58 . 3 3 1.5807 16 2 8 2 58. 3 3 1.5575 3 9 2 1 58. 86

1.5575 5 8 7 1 58. 86

1 .5575 2 2 9 1 58. 86

1.5529 6 2 2 4 59. 36

1 .55 59 5 3 6 3 59. 3 5

1 .5'*52 10 6 6 2 59. 76

1.53 39 5 8 5 1 60. 29

1.53 39 E, 3 1 60. 2 9

1 .5230 1 7 3 60 . 7 6

1 .'921 5 7 2 3 62 . 1 6 l.'*B35 1 8 4 2 62. 56

1 .'725 H 9 4 1 63. 08

fi q X 6 3. 0 8

1 .(4688 6 c. (| 5 3. 2 5

1 .'588 9

Ix 2 6 3. 2 6

1 .'596 5 10 2 0 63. 71

i.t^sae 4 2 m 0 63. 71

1 £l tt £l L • ** *t t O {| 1

0

64 . 4 5

1 .44'^5 1 1 0 \ 54 . 4 5 2 5 3 64 . 90

1 .'355 2 5 5 3 64. 90

1 .'095 3 7 4 3 66. 25

1 .'095 3 4 7 3 66. 25

1 .3931 14 10 3 1 67. 1 4

1 .3820 2 10 4 0 67. 75

1.3820 3 It I 0 0 67. 75

1 .3593 1 8 7 1 68. 46

1.3593 1 7 8 1 68. 4 6 1.3515 3 8 3 3 68. 91

1 .3515 3 3 8 3 68. 91

1 .3550 7 8 6 2 69. 29

1 .3550 4 6 8 2 69. 29

1 . 35 50 10 0 10 2 69. 29

1 . 31467 1 9 6 1 69. 78

1.3<467 2 6 9 1 69. 78

1 . 34 38 3 6 2 4 69. 95

1 . 3(4 38 b 2 6 4 59. 95

Calculated Pattern (Integrated)

d (A) / hkl 2e(")

1.3331 2 10 2 2 70. 5 9

1 . 33 31 1 2 10 2 70 . 5 9 1.3252 2 0 1

1

1 71 . 0 a 1.3157 7 8 8 0 71. 5 7

1 . 3045 1 10 5 1 72. 3 7

1 . 3045 2 5 10 1 72 . 3 7

1 .3045 4 2 1 1 1 72 . 3 7 1.2979 1 3 2 3 72 . 8 1 1 .2979 3 6 7 3 72. 8 1 1.2979 2 2 9 3 72. 8 1

X • ^ O H 0 £. 2 5 73 . 6 7

1 .2825 7 & (( t\ 73. 8 3

1 .2825 4 4 6 i( 7 3. 8 3

1 .2786 4 8 5 3 74. 09

1.2786 3 5 8 3 74. 09

1 ? 7 A U C 1 0 6 0 7 4. 2 4

1 .2764 1 10 0 74 . 2 4

1 .27 32 1 4 1

0

2 74 . 4 6

1 .2660 2 0 3 5 74. 95

1 .2484 1 11 4 1 76. 20

1.24 84 \ 4 1

1

1 76 . 2 0

1 .2481 3 2 3 5 76. 2 2

1 .2425 3 9 4 3 75. 5 3 1.2425 3 4 S 3 76. 5 3

1 .2309 3 4 1 5 77. 4 8

1 . ^ J U 7

-t 1 4 5 77. '4 3 1.2289 1

1

0 3 4 77. 5 3

1 .2255 3 10 1 3 77. 3 8

1 .2235 3 12 2 0 76. 33

1 .2235 1 2 12 0 78. 3 3

1 7 1 £i 7 1 • ^ A H / JJ 1

2

1 1 78. 7 1 1.2147 2 1 2 \ 7 8. 7 1 1.1988 3 7 1 0 \ 7 9. 9 6 1.1986 2 0 5 5 79. 98

1. 1967 1 6 6 4 80. 1 3

1.19 35 2

I n 3 3 ft n 3 8

1 .1892 1 1

0

g 2 ft 1 7 14 1.1892 3 D 1 n c

ft n 7 u

1 . IS 35 1 12 3 1 81. 2 1

1 . 18 33 1 2 5 5 81 , 22

1 .1833 2 5 2 5 81 .,2 2 1. 1785 1 7 8 3 81..53

1.1589 3 11 6 1 82 .45

1 .1540 1 9 6 3 82 .67

1 . 154D 1 6 9 3 82 .67

1.15 46 1 1 6 5 83 .70

1 .15 00 1 0 1] 3 84 .1 0 1.1365 1 10 5 3 85 .3 3 1.1365 1 5 10 3 85 .3 3

1 .1365 2 2 11 3 85 .33

133
Lithium Uranium Fluoride, LiUE (tetragonal) - continued

Calculated Pattern (Integrated)

o d (A) / ^ 0{ ) o A = 1.54056 A

1 . 1279 2 nU 1 J

1i 86.15

1.1277 2 3 6 5 86.17

1.1151 1 2 13 1 87.38

1 . 11 50 1 Q 7 5 87.40

1 .1095 2 12 6 0 87.94

1.1095 3 g 1

Q 87.94

1 .107i» 8 12 H 2 88.15

1 . 107(» 8 (« 12 2 88.15

1 .1027 2 7 2 5 88.52

1 .0988 1 11 < 3 89.32

1 .0988 I

t 7 1 i 8 9.32

1 .0953 7 10 8 2 89.38

1 .0953 «» 8 10 2 89.38

1 .0909 1 10 9 1 89. 3 3

1 .0909 1 9 IC 1 89.83

1 , 08 9H 2 1 n 1 <J d. 4 9 0.30

1 .ae9t» 3 2 10 4 90.30

1 .0795 3 0 2 6 91.34

1 .0794 1 11 8 1 91.06

1 .Q79t 1 B 1

1 91,36

1 .0792 2 cD

CJC 91.38

1 .0755 1 12 1 3 91.48

1 .0755 2 1 12 3 91.48

1 .058(1 2 2 2 6 92.26

1.0581 1 4 7 5 92.3 1

1 .0581 I 7 ii* C3 9 2.31

1 .OotS 3 7 10 3 92.70

1 .05 7114 1 12 7 1 9 3.52

1 .057<t 2 7 12 1 93.52

1 .05 59 2 10 4 4 9 3.58

1 .0559 3 n 1 n i| 93.58

1 .0526 2 10 10 0 94.08

1 .0469 1 1 14 1 94.7 5 1.0te7 1 3 8 5 94.77

1 .01*67 1 8 3 5 94.77

1 . 04 3«* 2 11 5 3 95.17

1 .0267 1 13 6 1 97.22

1.0267 1 b 13 1 97.22

1.0267 2 3 14 1 97.22

134
Magnesium Chloride Dodecahydrate, MgCL 12H,0 (monoclinic)

Structure

Monoclinic, P2i/c (14), Z=2 [Sasvari and

Jeffrey, 1966]

Lattice parameters

a=8.59±0.05, b=14 . 40±0 . 03 , c=8.75±0,05A

e=129.6°±0.2° [ibid.]

Scattering factors

Mg""^ , CI" , 0° [3.3.1A]

Thermal parameters

Isotropic: Mg 0.86; Cl 1.74; 0(1) 2.12

0(2) 2.42; 0(3) 1.81; 0(4) 2.42;

0(5) 2.03; 0(6) 2.32

Density

(calculated) 1.241 g/cm^

Scale factor

1.198 X 10*

Reference

Sasvari, K. and G.A. Jeffrey (1966). The

crystal structure of magnesium chloride

dodecahydrate, MgCl2-12H30, Acta Cryst.

20, 875-881.

Calculated Pattern (Peak heights)

a (A) I hkl 2ec)

7. 20 5 0 2 0 1?.28

&. 89 23 -1 1 1 12 .8 4

ii 0 1 0 0 i. J • ^ o c in 0 1 1 14 • J u b» UX 34 1 1 0

1 U 7 7 1 * «. 1 ^

b. 30 2 -1 2 1 lb .7 J t. 92 17 3 2 1 18^32

. 87 28 1 2 0 1 B • 2 0 4.32 25 -1 0 2 * » 09 1 00 -1 3 1 ? 1 7 n

4. 05 25 -2 1 1 21 .34

3. 92 51 -2 Q 2 + 22 .56

3.89 1 7 1 3 0

7 7 Si ^ 3.78 4 -2 1 2 ^ J • D U 3.70 1

7

-

1

2 2

7 u n 7

3.64 33 -2 2 1 24 .4 4 3. 60 8 0 4 0 24 .7 2 3.58 SO 1 1 1 24 • 6 8

3 . n't 45 -2 2 2

3. 37 30 0 0 2

3. 31 18 ? 0 0 25 .92

3. 28 51 1 2 1 27 .1 4 3.27 52 -1 4 1

7 7 7 7 3.22 4 2 1 0

7 7 t /I 3.21 9 -1 3 2 77 7 Q

3. 17 42 -2 3 1 + 28 .1 4 3.05 :i 0 2 2 29.22

3 . 04 2 1 -2 3 2 7Q 7 7 2.92 7 i 4 1 3 1

ir\ Q "7 jU • d (1 2. 85 5 10 -2 1 3

J i • 3 U

2. 808 5 -3 1 2 31 .8 4 2. 764 9 -1 4 2 32 .3 6 2.73 8 4 -2 4 1 J ^ • o o 2. 72 5 3 2 3 0 2 . 70 3 1 0 -1 5 1 J J • A C

2. 673 2 -1 1 3 33.50

2. 650 9 -3 2 2 33 . D o 2.553 rD Q 5 1 33.75

O CIO \k -3 1 1 34.30

2. 57 7

•t1 1 4 1 34.73

2. 54 5 6 -1 2 3

J 3 • c ^ 2.491 1 -3 2 1 3b .0 2 2. 458 28 -3 3 2 + 35 .52

2. 400 13 0 6 0 37 .4 4 2. 395 16 -1 5 2 37 .5 2

2. 357 5 -1 3 3 37 .9 8 2. 32 4 ^\ -3 3 1 + 38 .7 2 2.295 48 -3 3 3 39 .2 2 2. 271 23 1 5 1 39.5 5 2. 2b 1 ^9 n b 1 + 33.34

A

135
Magnesium Chloride Dodecahydrate, IVIgCI •12H 0 (monoclinic) - continued

Calculated Pattern (Peak heights)

a (A) 1 hhl 2d(°)

A = 1.54056 A

2. 220 18 0 1 3 40 .o 0 2. 20 7 2 3 0 0 40 .8 6 2.18 0 17 3 1 0 41.33

2.175 iO 1 3 2 + 41.4 8 2. Ic 2 8 2 3 1 41.7 4

2. 15 8 15 -2 0 4 + 41 .82

2. It6 1

2 3 42.0 8 2.13 8 15 -3 4 1 + 42.2 4 2. 11 5 4 -3 4 3 42 .7 2 2.113 5 3 2 0 + 42 .8 2

i.037 6 -1 6 2 43.10

2. 08 7 12 -4 1 2 43.32

2. 06 7 1 9 -2 2 4 + 43.7 6 2.047 8 -2 6 2 + 44.20

2 . 04 2 7 -4 2 3 44 . 3 2

2. 03 5 4

n

3 3 44 .46

2.02 5 9 -4 2 2 44 .7 2

9^ r. . Jc u 7 1 2 44.84

2 3 3 0 45.20

1 . 97 79 It -1 5 3 45.8 4

1 . 96 41 3 1 7 0 4£ .1 8 1. 9601 4 -4 J 4 46 .2 8

1 . 95 29 7 -3 5 1 46 .4 6

1 . 94 74 5 -4 3 3 46 .6 0

1 . 94 19 4 -1 1 4 45 .74

1. 93 17 3 -4 3 2 47.00

1. 8S75 1 -4 1 1 47.90

1. 83G1 1 -1 2 4 48 . 1 0

1. 88 13 1 3 4 0 46 .34

1 . 36 1 7 3 1 5 2 48 .8 8

1. 85 18 19 -2 o 3 + 49 .1 6

1. 34 6S 13 2 U 2 49.30

1 . 83 03 ? 2 1 2 49.7 6

1 . 8^ Go n -4 4 2 + 50.05

1 . 79 71 1 7 1 50.7 6

1. 78 79 1 2 2 2 51 .04

1. 7717 5 0 b 3 + 51 .5 4

1 • r J t o -1 1 52.06

Q 8 1

c; a J C . J o

1 7 7 C 7 3 0 ^7^ ^ R ft . D O

1. 72 OS 5 -1 4 4 + 53 .1 8

1 . 7025 2 -5 1 3 53.30

1 . 6903 6 1 3 3 + 54 .2 2 1.6863 5 -5 0 4 + • 54 .36

1. 68 06 2 -2 7 3 54 .5 6 1.6755 5 -5 1 4 54 .7 4 1.67 IQ 4 ~ -> 7 ? 54 .90

1. 66 IS -1 8 2 55 .24

1. 6543 3 4 u 0 55 .4 8

1 . 64 29 5 -5 2 4 55 .92

136

Calculated Pattern (Peak heights)

/

' o A = 1.54056 A

1. 64 02 4 J 6 3 56 .0 2 1.6359 3 -2 3 2 55 ,1 8 1.62 69 3 — 5 1 2 55 . :> 2

1 . 62 32 2 3 6 0 5S .6 6

1 . 61 64 2 -3 7 3 + 55 .92

1 . 60 71 1 -4 3 5 57 .28

1.5878 3 Q 8 2 56 .0 4 1.58 14 7 2 o 0 56.30

1. 57 30 2 -3 4 5 58 .5 4

1 . 56 81 3 2 7 1 56 .8 4

1. 55 94 1 - 5 1 S 53 .20

1. 555^ 2 1 9 0 53.38

1 . 54 IG 2 -4 4 5 59 .98

1 . 5299 2 1 5 3 60.4 6

1. 52 76 2 -5 4 4 + 60.56

1. 51 85 4 -4 o 4 + 50.96

1. 5343 2 3 7 0 61.5 0

1 . S3 04 2 -1 9 2 61 .7 8 1.4951 3 -3 5 5 62 .0 2 1.4912 5 -5 3 5 + 62 .2 0

1. 48 31 2

— c

1 1 62.5 6 1.4797 2 -4 7 3 62 .7 4

1 . 47 34 n -5 5 3 63.0 4

1

i. . uH D O nJ 3 I g 1 + 63.30

1 . 46 34 p 2 2 63.52

1. 45 93 7 3 1 2 53 .72

1.45 36 5 -1 3 5 64 .00

1 . 44 35 1 2 2 3 64 .50

1.43 79 1 _c 4 5 54.7 8

1 . 42 74 2 -4 2 5 65 .32

1.4? 31 4 1 1 4 + 65 .54

1.4189 3 -1 7 4 65.76

1 . 41 05 1 -3 2 6 66 .20

1. 4052 4 4 1 1 65 .4 8

1 .40 15 4 -4 7 1 65 .5 8

1. 3967 2 -3 9 2 56 .9 4 1. 3949 2 8 0 67.04

1. 3-3^57 1 4 2 1 67 .5 4 1. 3821 3 -2 d 4 67 .7 4 1. 37 86 2 -5 5 5 + 67.9 4

1.3746 2 -2 o 5 68.15

1 . 36 93 2 -4 3 2 5o .4 6

1. 36 55 1 -3 9 3 66.58
Magnesium Chloride Dodecahydrate, MgCI • 12H,0 (monoclinic) - continued

Calculated Pattern (Integrated)

o d (A) / hkl

X = 7 .54056 A

7. 20 4 0 2 0 12.28

6. 89 20 -1 1 1 12.84

6. 62 1

7

1 0 0 17 7 7 & • 1

1

(i n H U 0 1 1 6.01 ) o <:o 1 1 0

5. 30 2 -1 2 1 15 .70

1. 92 15 0 2 1 18.01

U ft7 26 1 nu 18.19

_ 11 un c. 20.56

liH • 17i J

Oc. 1 C. 21.48

4. 09 1 GO _ 1 3 1 21.69

4. 05 22 -2 1 1 21.9 3 J • 2D c. nu c. 22.6 6

1 1 n

U

7

J

11 22 .72

3.89 1 3 0

3. 78 3 -2 1 2 23.49

3. 70 17 -1 2 2 24 .02

3 . 6U 33 - 2 2 1

OtA 11 7 3. 60 5 0 4 0

Oil 7 1 3. 58 50 1 1 1 • o o

3. 49 -2 2 2 25.85

3. 37 30 0 0 2 25.42

7 *? 1

J. D n u 25 .9 2

7 9 P 111 27.13

J • QO Q

11 27 .1 5

3. 27 36 -1 4 1 27.23

3. 23 2 2 1 0 27 .6 3 p 1

"> c 27.77

3.18 1 Q i 3 U 4 1 28.08

3.17 25 — 2 3 1 ^7Ro . 11 X0

3.16 18 1 4 0 28 . 1 9 3. 05 34 0 2 2 29.23

3.0'* 3 -2 3 2 2. 92 6 16 1 3 1 7 n c: 7 2. 86 3 1 - 3 0 2

7 1 "5 9

2.855 10 -2 1 3 31.31

2.803 6 -3 1 2 31 .8 5 2. 76 9 -1 4 2 32.36

2. 73 9 4 -2 4 1 32.57

2. 72 5 3 2 3 0 32.84

2. 70 3 9 -1 5 1 33 .1 1 2. 70 0 3 -2 2 3 33.1 5 2. 67 3 1 -1 1 3 33 .4 9 2.650 10 -3 2 2 33.6 5 2. 6<4 8 2 D 5 1 33 .8 2

2. 61 2 2 -3 1 1 34 .30

2. 577 1 1 4 1 34 .78

2. 54 5 7 -1 2 3 35 .2 4 2. 492 1 -3 2 1 36 .01

2. 46 1 1 0 4 2 35 .4 9

Calculated Pattern (Integrated)

o d (A) / 2d('

)

\ ~ 1. yih.,1, \

2.459 24 -3 3 2 35 .5 2 2.457 9

- 3 2 3 35 .5 4 2. 40 6 4 1 1 2 3 7.35

2. 40 0 10 0 6 0 37.4 4 2. 396 12 -

1

5 2 ^ / . 3 i

2. 35 7 6 -1 3 3 37.9 9 2. 32 4 24 -3 3 1 38 .7 1 ^ « J£ 1 1 CJ

9 38.76

2 • 29 6 43 -5 7 39.21

<: • <: 3 b 1

0

2

-) c. 11 39.21

2. 295 6 -1 6 1 39 .22

2. 271 25 1 5 1 39.56

2 c

(1t 7 39.78

9 1 29 nU

C011 39.64

> o "5 n £. • CC U 2

1

11 7 40.60

1 3 0 0 40.57

2. 190 1 0 5 2 41.19

^: . 1 o i. 1

7

1 nJ 41.3 7 2.175 25

7

<c 41.48

2.17 3 3 2 5 0 2.162 5 2 3 1 41 .7 3 2. 159 2 -3 0 4 41 .8 1 2.15 8 13 -2 0 4

il 1 Q 7 2.14 5 1

1

0 2 3 42.09

2.13 7 15 - 3 4 1 42.25

2. 13 5 2 -3 1 4 42 .30

2. 11 5 4 -3 4 3 42.7 1 2.110 1 — ^ nu c 4 2.83

2.109 2 £. U 4 2.83

1 — li 1i 4 2.88

2. 097 7 5 2 43 .0 9 2. 08 7 11 -4 1 2 43.3 1 o n a c. -Ji _ 7c

11 4 3.34

^ • Ub o f _ 3 2 il 43.7 4

£. • Ub / 1 1 _ p c. ii 4 3.76

2* 04 3 3 -2 5 3 44 .1 9 2,04 7 6 -2 6 2 44 .2 1 o nil 1 C • U4 J 4 — il c 44.31

2 . 03 3 3

r\U7 44 .4 8 2. 02 5 1

1

— 4 44.73

2. 02 0 2 1 4 2 44.8 4 2. 01 2 1 1 6 1 45.02

2. 00 5 1 3 0 45 .1 9

1. 9776 5 -1 5 3 45 .8 5

1 . 9644 2 1 7 0 45 . 1 7

1 . 96 07 3 -4 0 4 45.2 7 1. 95 51 1 0 6 2 45 .4 1 1. 95 25 7 -3 5 1 46 .4 7 1. 9463 3 -4 3 3 46 .6 1 1. 94 1^ 2 — i 1 4 46.7b

137
Magnesium Chloride Dodecahydrate, IVlgCi^ • IZH^O (monoclinic) - continued

Calculated Pattern (Integrated)

0 d (A) / hkl

A = 1.54056 A

1. 93 114 3 -4 3 2 47 .01

1 Q Q T 7 1X -4 1 1 1* 7 q n

1. ssou 2 -1 2 4 48.09

1. 88 11 1 3 4 0 48 .3 5 1. 86 17 3 1 5 2 48 .8 8

1.3521 19 -2 6 3 49.15

1 . Ob 1 i

1I -3 4 4 U*t QJ » i,17A 1. 85Q8 5 -2 4 4 49.19

1. 84 98 1 -4 2 1 49 .2 2

1 . 84 91 4 -2 7 1 49.2 4

1. 84 56 3 2 0 2 49.34

1 • c5 J Ub 7J 2 1 2 UQ 7 7 1.8217 2 ~2 7 2 50.0 3 1. 82 Q2 4 -4 4 2 50.0 7 1. 7963 3 1 7 1 50.7 7 1.7878 1 2 2 2 51 .04

1 . 77 34 1 - 1 1 51 .4 9 1. 7717 6 0 5 3 51 .5 4 1. 7544 2

-

8 1 52 .09

1 . 7391 2 0 8 1 52.58

1. 73 59 2 1 8 0 52 .6 5

X -4 4 4 53.15

1. 72 38 5 -1 4 4 53 .1 8

1 . 70 26 3 - 5 1 3 53.80

1. 6905 6 1 J 3 54 .22

1. 690C 2 -4 4 1 54 .2 3

1 . bo 2 -5 0 4 OH • i J 1. 6855 2

p CI 4 34 .3 9

1. 6803 1 -2 7 3 54 .5 7 1.6757 5 -5 1 14 54 .7 3 1.6747 3 3 3 1 54 .77

1.67 05 2 -3 7 2 54.92

1. 66 13 2 -1 8 2 55 .25

1. 6547 3 4 0 0 55 .4 9

1. 64 39 2 1 0 55.88

1. 64 33 1 -3 3 5 55.91

1 - 64 27 4 -5 2 4 55.93

1. 64 23 1 2 4 2 55 .94

1 . 64 04 2 0 6 3 56 .0 1 1. 63 59 1 -2 8 56 .1 8

1.62 69 4 -5 1 2 56 .5 2 1. 62 4 2 1 3 6 a 56.62

1 . 51 66 2 -3 7 3 56 .9 1 1. 61 44 1

1 4 3 57.00

1.6069 1 -4 3 5 57.29

1 . 5876 4 0 8 2 58 .0 4 1. 5812 10 2 8 0 58 .3 1 1. 57 32 1 -3 4 5 58 .6 3 1. 5630 2 2 7 1 58 .8 5 1. 5677 1 -1 9 1 58.86

Calculated Pattern (Integrated)

u {/i./ TI 26(1 0 A = 1.54056 A

1. 55 93 1 -5 1 5 59.2 1 1. 5552 2 1 9 0 59.3 3

1 . 54 12 3 -4 4 5 59 .9 7

1 . 53 02 2 1 5 3 60.4 5

1 . 52 77 2 -5 4 4 60.56

1. 5265 1 D 4 4 60.61

1. 52 01 3 -2 4 5 60 .8 9

1 . 51 84 2 3 5 1 60.97

1 . 51 64 3 -4 b 4 60.97

1.50 46 2 7 0 61.5 9

1. 50 02 1 -] 9 2 61 .79

1. 4964 1 -4 6 1 51.96

1 . 49 60 1 -2 9 1 61.9 8 1.4949 2 -3 5 5 62 .0 3

1 . 4919 2 -1 2 5 52 .1 7

1. 4909 4 -5 3 5 62 .21

1 . 4892 2 -3 7 4 62.30

1. 48 31 2 -5 1 1 62 .5 8 1.47 97 1 -4 7 3 62 .74

1.47 33 5 -5 5 3 63 .04

1. 46 80 2 1 9 1 63 .30

1. 4674 2 -4 5 5 63 .3 3

1 . 46 3

2 2 6 2 63 .5 4 1.45 91 2 3 1 2 63.7 3

1 . 45 34 7 -1 3

c 64 .0 1

1 . 44 33 1 2 2 3 64 .51

1.4360 2 -5 4 5 64 .78

1 . 42 73 2 -4 2 6 65 .32

1. 42 43 1 -6 1 4 65 .4 8

1 . 42 33 _ c 3 1 65 .5 0

1. 42 34 1 -5 5 2 65.52

1.42 29 3 1 1 4 65 .5 5 1.4187 2 -1 7 4 65 .7 7

1 . 41 07 1 -3 2 6 66 .1 9 1. 40 82 1 0 1 0 1 66 .32

1. 4053 4 4 1 1 66 .4 7 1.4023 1 -2 9 3 66 .6 4

1. 40 13 2 -4 7 1 66.69

1. 3966 2 -3 9 2 66 .9 4 1. 3947 2 3 8 0 67 .05

1. 3857 1 4 2 1 67 .5 4 1. 38 22 3 -2 8 4 67.7 3 1. 3775 1 -5 4 1 68.00

1 . 37 75 1 -5 5 5 68 .00

1. 3746 2 -<i 6 5 68.1 5

1. 3693 2 -4 8 2 68 .4 6

1. 3647 1 -3 9 3 68.7 3

138
Magnesium Hydrogen Phosphate Trihydrate, newberyite, MgHPO -SH.O forthorhombic)

Structure

Orthorhombic, Pbca (6l), Z=8 [Sutor, 1967]

Lattice parameters

a=10.215±0.002, b=10.681±0,002, c=10.014±0.002A

[ibid.

3

Scattering factors

Mg° , P° , [3.3.1A]

Thermal parameters

Isotropic [Sutor, 1967]

Density

(calculated) 2.119 g/cm^ [ibid.]

Scale factor

4.210 X 10*

Additional patterns

1. PDF card 19-762 [Cohen and Ribbe, 1966]

2. PDF card 19-763 [ Rassonskaya and Novikova,1965]

References

Cohen, L.H. and P.H. Ribbe (1966). Magnesium phosphate mineral replacement at

Mono Lake, California, Am. Mineralogist

51, 1755-1765.

Rassonskaya, N.S. andO.S. Novikova (1965 )

.

Dehydration of magnesium hydrogen phosphate crystal hydrates, Russ. J. Inorg.

Chem. 10, 774-776.

Sutor, D.J. (1967). The crystal and molecular structure of newberyite, MgHP04 • 3H3O

Acta Cryst. 23, 418-422.

Calculated Pattern (Peak heights)

d (A) / hkl

9 / 1

A = 1.54056 A

5.91+1 lOU 1 1 1 14.90

bO 0 2 0 16.60

c: 1 n /

1

y 2 0 0 17.36

4-. 711 95 0 2 1 16 82

1.609 26 2 1 0 19.24

4. 1+94 37 1 0 2 19.74

4.145 35 1 1 2 21.42

3. 690 12 2 2 0 24 . 1 0 3.654 14 0 2 2 24 . 34

3. 576 13 2 0 2 24 . 88

3.463 81 2 2 1 25.70

3.440 22 1 2 2 25.88

3. 391 2 2 1 2 26 . 2o

3. 186 15 1 3 1 27 . 96

3. 087 55 3 1 1 28.90

3.042 66 1 1 3 29.34

2 . 970 3 2 2 2 30.0b

2 . 829 2 0 2 3 31.60

2.815 18 3 0 2 31 . 76

2 .80b 12 2 3 1 31 . 86

2.791 26 1 3 2 32.04

2 . 722 30 3 1 2 32 . 86

2 .703 9 2 1 3 33.12

2.670 5 0 4 0 33 . 54

2. 580 35 0 4 1 34 . 74

2.553 4 0 0 35.12

2.523 11 2 3 2 35.56

2.502 5 1 4 1 35.8b

2.483 4 4 1 0 36.14

2.431 7 1 0 4 3d . 94

2.411 10 4 1 1 37.26

2.390 12 3 3 1 37.60

2.371 12 1 1 4 + 37 . 92

2.366 13 2 4 0 38. 00

2.32b 1 J 1 3 36 . 66

2.304 2 4 2 0 39.06

2.29b 2 1 4 2 39.20

2.275 3 4 0 2 39 . 58

2.24d 1 4 2 1 40.12

2 .224 1 4 1 2 40 . 52

2.213 3 1 2 4 40 .74

2.20d 5 3 3 2 40.84

2. 199 9 2 1 4 + 41.00

2.176 7 3 2 3 41 .4b

2. 140 0 2 4 2 42.20

2.093 3 4 2 2 43. 18

2.071 6 2 2 4 43.6b

2. 056 4 3 4 1 44 . 00

2.043 11 1 4 3 44.30

2.033 2 4 3 1 44.54

139
Magnesium Hydrogen Phosphate Trihydrate, newberyite, WlgHPO -SH 0 (orthorhombic) - continued

Calculated Pattern (Peak heights)

o I

1 hkl o A = 1.54056 A 1.9812 o o 1 4 + 45.7b

1.9706 3 2 5 0 46.02

1 .9675 2 5 1 1 46.10

1.929'+ 15 1 5 2 + 47.06

1.9171 1 3 2 47.38

1.900b 1 3 4 47.82

1.89dO 2 3 47 . 94

1 .6871 7 3 2 4 48. 18

1.8747 8 5 2 1 + 48 . 52

1.8625 1 5 1 2 48.86

1 . 7978 1 0 1 4 4 50.74

1 .7879 4 i+ 0 4 51.04

1 .7717 1 1 5 3 51 . 54

1 .7628 5 1 4 51 . 82

1.7603 5 2 2 5 51 .90

1 . / 553 8 3 3 4 + 52 . 06

1.7318 2 4 4 2 52 . 82

1.7197 o 2 4 4 + 53.22

1.7025 2 6 0 0 + 53.80

1.6973 2 2 5 3 53.98

1.6812 12 2 6 0 + 54.54

1.6704 7 5 3 2 + 54.92

1 .657o 6 2 6 1 + 55.36

1.65t+9 5 1 6 2 + 55.48

1

638d 6 4 5 0 56 . 08

1 . 6ib9 1 4 5 1 DO. 90

1.6122 1 6 nu O

d. 57.06

1.6050 3 1 5 4 57.36

1 .6009 5 6 2 1 + 57.52

1.5974 5 4

-J 4 57.66

1.593J 5 0 2 6 + 57.82

1.5863 6 2 0 6 58.10

1.5820 5 5 0 4 58.24

1.5691 2 2 1 6 58.80

1.5657 6 5 1 4 + 58.94

1.5571 2 4 5 2 59.30

Calculated Pattern (Integrated)

arl /A \ (A/ 1 UK I A = 1.54056 A 5.942 QQ 11

111/1 on

5. 341 b5 0 2 0 16.59

5.107 10 2 0 0 17.35

4.712 100 0 2 1 16.82

4.608 31 2 1 0 19.25

4.496 ti 1 11 U

o

c. 4. 144 40 1 1 2 21 .43

3.691 13 2 2 0 24.09

3.653 16 0 2 2 24.35

3.575 15 2 0 2 24.88

3 . 4d3 94 2 2 1 25.70

3.439 20 1 2 2 25.88

3.391 2 2 1 2 26.26

3. 167 18 1 3 1 27.97

3. 086 68 3 1 1 26.91

3 . 042 / 9 1 1 3 29 . 34

2.971 4 2 2 2 30.05

2. sol 2 0 2 3 31 .58

2.816 21 3 0 2 31.75

2.804 4 2 3 1 31.89

2.791 32 1 3 2 32.04

2. 723 39 3 1 2 32.87

2. 703 9 2 1 3 33.11

2.670 6 0 4 0 33.53

2 . 580 45 0 4 1 34.74

2.554 4 4 0 0 35. 11

2 . 523 14 2 3 2 35.55

2.502 6 1 4 1 35.87

2.484 5 4 1 0 36. 13

2 .432 9 1 0 4 36. 94

2.411 14 4 1 1 37.27

2 . 390 16 3 3 1 37.61

2. 371 14 1 1 4 37, 92

2 . 369 1 1 3 3 37.95

2 . 366 8 2 4 0 37.99

2.326 1 3 1 3 38.67

2.304 3 4 2 0 39.06

2 . 296 2 1 4 2 39.21

2.27^ 4 4 0 2 39.58

2.245 1 4 2 X 40.13

2.225 1 4 1 2 40.51

2.213 3 1 2 4 40 . 74

2.203 u 3 3 2 40.83

2.200 8 2 1 4 40.99

2.198 6 2 3 3 41.03

2. 177 9 3 2 3 41.45

2. 139 6 2 4 2 42.20

2.093 11 4 2 2 43. 19

2.072 9 2 2 4 43.65

2. 056 5 3 4 1 44.00

140
Magnesium Hydrogen Phosphate Trihydrate, newberyite, MgHPO^ -SH^O (orthorhombic) - continued

Calculated Pattern (Integrated)

d (A) / hkl ^ (7 ( y A = 7.54056 2.043 16 1 4 3 44.30

C * \J -J c. 0ei. 4 3 1 4 4- • DD

X1 . QApn ^oc u D 3 1 4

1 . 9(307 3 3 3 3 40 • / /

1 Q7 n A o 2 5 0

/i no 4d •\Jd

1.9675 1 5 1 1 10

1 • 9375 2 3 4 2 LL K ft R

1 . 9337 2 2 5 1 4 O • " D

X • 7 *J > t(. 1 1 5 4D • 7 / 1 • 930 5 2 4 3 4 f • U O 1.9295 18 1 5 2 47.06

1 . Q 1 7n X1 4 3 2 4 / • Jo

X . ^ u u o

1X 2 3 4 U 7 ft 1

1

.

X mQA 1 . O

X

1+ 2 3

X . O O D ^ 1 fi X u 3 2 4 46.19

1.6753 3 0 2 5 46.50

1 Q "7 /I /i 1 n 1 U 5 2 1 46.53

i • oOilD i. 5 1 2 48 • 86

1.7978 15 1 4 4 50.74

1.7o77 5 4 0 4 51.05

1.7720 1 1 5 3 51.53

1.7b32 6 4 1 4 51 .81

1 .7604 5 2 2 5 51 .90

1.7549 10 3 3 4 52.07

1.7527 1 0 o 1 52.14

1.7317 2 4 4 2 52.82

1.7198 4 5 1 3 53.22

1.7197 5 2 4 4 53.22

Calculated Pattern (Integrated)

d(A) / hkl

A = I.S4056 A 1.7U42 1 3 1 5 -J • r 4

1 . 7025 2 6 0 0 53 .80

1 . 6971 1 2 5 3 53 .99

1.6613 6 6 1 0 54 .54

1 . 6610 12 2 6 0 54 .55

1.6705 9 5 3 2 • ^ c. 1 . 6690 1 0 0 b 54 .97

1 .obBl 4 6 1 1 55 .36

1 .6578 4 2 6 1 55 .37

1 . 6566 1 5 2 3 55 .42

1 . 6651 5 1 6 2 D 0 • 4 / 1.6518 1 2 3 5 55 .59

1.6385 9 4 5 0 56 .08

1.6170 2 4 5 1 56 .90

1.6119 1 6 0 2 57 .09

1.6048 3 1 5 4 57 . 37

1 • 6022 1 0 ^ 57 . 47

1.6012 6 6 2 1 57 .51

1.5976 3 4 3 4 57 .65

1 . 5938 1 6 1 2 57 .80

1 . 5930 6 0 2 D 57 .83

1.5864 8 2 0 6 58 .10

1.5628 3 5 0 4 56 .24

1.5D92 2 2 1 6 56 .79

1.5o57 8 5 1 4 56 .94

1.5651 1 5 3 3 56 .96

1.5573 2 4 5 2 59 29

141
Manganese, alpha, IVln (cubic)

Structure

Cubic, I43m (217), Z=58 [Gazzara et al.,

1967]

Lattice parameters

a=8.9129A (published value: a=8.9125A)

[ibid.]

Scattering factors

Mn° [Freeman and Watson, 1961] , corrected

for dispersion [Dauben and Templeton,

1955]

Thermal parameters

Isotropic [Gazzara et al., 1967]

Density

(calculated) 7.472 g/cn?

Scale factor

62,21 X 10*

Additional patterns

1. PDF 1-1237 [Hanawalt et al., 1938]

Reference

Dauben, C.H. and D.H. Templeton (1955). A

table of dispersion corrections for x- ray scattering of atoms. Acta Cryst . 8,

841-842.

Freeman, A.J. and R.E. Watson (1961). Hartree-Fock atomic scattering factors for

the neutral atom iron transition series.

Acta Cryst. 14, 231-234.

Gazzara, CP., R.M. Middleton, R.J. Weiss,

and E.O.Hall (1967). A refinement of the

parameters of a manganese, Acta Cryst, 22,

859-862

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

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

457-513

Calculated Pattern (Peak heights)

d (A) / hkl 2d(°)

A = 1.54056

3 • 639 1 2 1 1 24.44

3.151 1 2 2 0 28.30

2.573 1 2 2 2 34.84

2.382 1 3 2 1 37.74

2.229 4 4 0 0 40,44

2.101 100 4 1 1 + 43. 02

1.900b 21 3 3 2 47.82

1.3192 8 4 2 2 50.10

1.747a 12 4 3 1 + 52.30

1.6274 1 5 2 1 56.50

1.4857 1 4 4 2 62.46

1 .4459 1 5 3 2 64.38

1 . 3436 1 6 2 2 69 . 96

1 .2865 3 4 4 4 73 . 56

1 . 2604 4 5 5 0 75 . 34

1.212d 14 7 2 1 + 78.86

1.1909 2 6 4 2 80.60

1 . 1703 1 7 3 0 82 . 32

1 . 132U 2 6 5 1 + 85 . 76

1 . 0809 1 8 2 0 90 . 90

1 . 0653 1 6 5 3 92.62

1.0503 4 8 2 2 + 94.34

.9842 1 8 3 3 103.00

.9611 1 7 6 1 + 106.54

.9501 1 6 6 4 108.34

.9395 3 7 5 4 + 110.14

.9003 1 3 5 3 + 117.64

.8496 1 9 5 2 + 130.02

.8348 2 7 7 4 + 134.66

.8205 3 9 6 1 + 139.70

.813d 2 10 4 2 142.42

.3069 11 1 0 + 145.32

.7940 3 10 5 1 + 151.90

A

142
Manganese, aloha. Mn f cubic) - continued

Calculated Pattern (Integrated)

d (A) I hkl

2 6(^)

o A = 1.54056 A d (A) / hkl 2eC)

5 . bo9 1 d. 1 1 24 . 44 1 n o o /I 5 D ^ 1 • 1 1 3.151 1 c. n

U 28 . 30 1.0 092 1 7 5 3c. 2.573 1 c. <; d. 34.84 • 9843 3

ao o O 103.00

2. 382 1 oc.

1

J. 37.73

2.228 6 4 U U 40 . 45 .9725 1 8 4 2 104.76

.9bll 1 9 2 1 106.54

2.101 49 -2J

I

0 43. 02 .9611 2 7 6 1 lOb.54

2.101 100 4 1

11 43 . 02 .9611 1 6 5 5 106.54

1.9002 35 -XO

zO C. 47.83 .9501 2 6 6 4 106.33

1 .8193 13 4 2 2 50 . 10

1 . 7480 16 4 3 1 52.29 .9395 3 8 5 1 110.15

.9395 1 9 3 0 110.15

1.7480 4 D 1 U 52.29 .9395 4 7 5 4 110.15

1 .6273 1 D c. J. 56.51 .9193 1 7 6 3 115.84

1 . 5285 1 4 o

a 60 . 52 .9003 3 8 5 3 117.64

1.4855 1 4 4 2 62.47

1 • 4459 1 D c. 64.38 .9003 1 9 4 1 117.64

.8825 1 10 1 1 121.58

1 . 3437 3 6 £. 2 69.96 .8740 1 8 6 2 123.61

1.3141 1 6 3 1 71 .77 .3657 1 9 4 3 125.69

1.2865 7 4 4 4 73. 56 .3576 1 10 2 2 127.83

1.2605 Q 5 5 0 75.34

1 .2129 19 7 2 1 76.85 . 3498 1 1 U

"2 11 130.03

.8498 3 g p 130 . 03

1.2129 6 5 5 2 78.85 .8348 5 7 7 i\ 134.66

1.2129 6 6 3 78.85 .8348 3 8 5 5 134.66

1.1910 5 6 4 2 80.59 .8205 12 9 6 1 139. 70

1 . 1703 3 7 3 0 82.32

1.1319 3 6 5 1 85.76 .8205 1 10 3 3 139.70

.8136 9 10 4 2 142.42

1.1319 2 7 3 2 85.76 .8069 2 9 5 4 145.33

1.0971 1 7 4 1 89.19 .8069 3 8 7 3 145.33

1.0808 2 8 2 0 90.90 .8069 6 11 1 0 145.33

1.0653 2 6 5 3 92.62

1.0504 6 8 2 2 94.33 .7940 5 11 2 1 151.91

.7940 7 9 6 3 151.91

1.0504 4 6 6 0 94.33 .7940 7 10 5 1 151.91

1.0361 1 8 3 1 96.05

Calculated Pattern (Integrated)

143
bis-(N-isDpropyl-3-ettiylsalicylaldiminato) Palladium, (C,,H,,NO) Pd (monoclinic)

Structure

Monoclinic, P2i /a (14), Z=2 [Braun and

Lingafelter, 1967]

Lattice parameters

3=10.672+0,002, b=13 .064±0.002, c=7.998±

O.OOIA, 0=98.O9±O.O1°

(published value, b=13.063) [ibid.]

Scattering factors

N°,0"' [3.3.1A]; Pd° ,C° [Berghuis et al.,

1955]; H°[Stewart et al.,1965]

Thermal parameters

Isotropic

Pd 2,71 0 3 . 34 N 2.87

C(l) 3.11 C(2) 2. 97 C(3) 3 .48

C(4) 4.28 C(5) 4. 56 C(6) 3.91

C(7) 3 .21 C(8) 3 . 79 C(9) 5.39

C(10) 6.01 C(ll) 4. 29 C(12) 6.31

H(4) through H(123) as given by Braun

and Lingfelter [1967]

Density

(calculated) 1.465 g/cm^ [ibid.]

Scale factor

21.84 X 10*

Reference

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

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

L. Veenendaal (1955). New calculations

of atomic scattering factors, Acta Cryst.

8, 478-483.

Braun, R.L. and E .C .Lingafelter (1967). The

crystal structure of bis- (N-isopropyl-3

ethylsalicylaldiminato) palladium. Acta

Cryst. 22, 787-792.

Stewart, R.F., E.R.Davidson, and W.T.Simpson (1965) . Coherent x-ray scattering

for the hydrogen atom in the hydrogen

molecule, J. Chem. Phys . 42, 3175-3187.

Calculated Pattern (Peak heights)

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

a. 22 1 CD 1 1 0 10.76

7 Q

q r. 0

1 11.18

6. 77 4 n

1 1 13.06

6. 52 14 n "5 <i 0 13.5 6 6. 04 4 1 1 - 1 14.6 6

5.11 16 1 1 1 16.36

D • ^0 4 2 u 0 16.78

5. 03 0 2 1 17.6 0 4. 71 ->c ti 0 - 1 + 18.82

^. 43 2 2 1 -1 2U .0 2

4. 40 8 1 2 1 20.18

4 . 1 i 2 2 0 21.62

3. 96 5 0 0 2 22.4 4 3. i)4 6 2 1 1 22.5 4 3. 82 10 2 -

23.26

3. 79 2 0 1 2 23 .4 6

7 1 1 -2 2 3.84

3. 67 7 1 3 -

24 .24

3.51 18 1 3 1 25 .3 4 3.493 18 2 2 1 25 .4 8

3. 42 2 1 1 1 2 25 .02

J . 4 J I

•> 1 0 25 . 1 8 3. 35 1 1 ^ '-^ 26 .50

3. 290 2

7

1 - 1 27.08

3. 25 6 1 0 4 c 27 .2 3

3. 01 9 2 P 4 1 + 29.56

2.996 1 2 3 1 29.78

2 . 982 4 1 1 29.9 4 ^.974 3 0 2 30 .02

2 . 9G 2 2 1 3 -2 30 .78

2.773 3 2 4 C + 32 .26

i.' . 74 9 1 1 3 2 2. 70S 1 2 2 2 33 .08

2. 68 4 1 4 -1 33.36

^.63 9 1 0 3 33 .9 4

2. 593 1 1 1 -3 34 .5 0 2.563 2 4 1 3 4 • 9 8

' 2. 535 2 1 5 0 35 .36

2. 52 0 1 n 4 2 35 .SO

,1^50 5 4 3

7 1 35 .8 2

2.44 8 1 J 2 3 36 . 6 8 2.43 1 1 4 2 -1 36 .9 4 2.42 3 1 J 1 2 37 .03

2. 393 1 1 5 1 37 .5 6 2. 356 2 4 0 -2 38 .1 6

^. 34 0 2 2 2 -3 38 .4 4 2. 258 1 4 2 1 39.90

2. 23 7 2 1 -3 40 .28

2. 21 6 1 4 2 -2 40.6 8 2. 198 1 2 4 2 41.02

144
bis-(N-isopropyl-3-ethylsalicylaldiminato) Palladium, (C„H„NO),Pd rmonoclinic)

12 16 I continued

Calculated Pattern (Peak heights)

d (A) / ;2feZ 29(1 ^ A = 1.54056 A

?.. 177 1 Q 6 0 41.4 4 2.155 1 1 3 41.88

2. 14 6 1 3 3 2 42 .08

2.113 1 2 2 3 42.6 6 2. 104 1 1 c 2 42 .9 6

09 9 ?

r c 1 + 43.0 6 2. 01 4 2 3 -3 + 1. 974o 1 1 1 -4 45 .9 2

1 . 97 Ob 1 4 2 2 45 .3 2

1 . 96 09 1 It 1 -2 46 .2 6

1 . 92 4b 1 4 2 -3 47 .1 8

i . 9043 1

c 3 -1 47 .72

1. 8&4b 1 2 2 -4 48 .8 0

1. 79 98 1 1 7 -1 50 .6 8

1 . 79 3? 1 3 5 2 50 .3 8

1. 74 65 1 4 4 2 52.34

Calculated Pattern (Integrated)

d (A) / 2d('')

A = 1.54056 A

8.22 100 1 1 0 IQ. 7b

7. 92 9 0 0 1 11.16

6. 77 5 1 1 13.06

o. S3 15 n

2 0 13.54

o. C4 4 1 1 -1 14.6 5

D. 41 19 1 1 1 16.36

5. 2& 5 2 u 0 16.77

5. 04 7

rj 2 1 17.59

4. 72 1 1 2 -1 18.80

4. 71 2 a -1 18.82

4.43 1 2 1 -1 20.02

4.40 9 i 1 20.18

4.11 3 2 2 0 21.6 2 3. 96 O 0 0 2 22.4 4 3. 94 5 2 1 1 22 .5 4

3. 82 1

1

2 2 -1 23.26

3. 82 1 0 3 i 23.2 9 3. 79 1 1 2 23 .4 0 3. 73 9 1 1 23.8 4 3. 67 ? 1 3 -1 24 .24

3.51 22 1 3 1 25 .3 3 3. 493 20 2 1 25 .4 8 3. 42 3 1 1 1 2 26 .0 1 3. 43 1 3 3 I 0 26 .13

3 • 3c u 2 3 0 2o.5a

3.291 -> 7 1 -1 27.07

3. 2o6 1 4 0 27 .23

Calculated Pattern (Integrated)

d (A) / hkl

3. 02 1 1 c - 2 2 3.55

3. or:) 1 4 1 23.56

2. 99o 1 3 1 2 '-i ,11

2. 98 1 5 3 1 1 29 .9 5 2. 97 4 1 2 c 2 30.02

2.902 3 1 3 -2 ^ n 7 q 2.778 2 2 4 0 -J ^ . ^ J 2.773 2 3 1 - 2

7 9 'J ^

2. 772 1 2 1 32.26

2. 75 0 2 1 3 2 32.5 3 2. 70 6 2 c 2 J J « kJ r ^.684 - 4 -1 7 < ^ c; J ^ * J D

2 . 63 9 c. 0 0

7 ^.597 2 1 1 -3 34 .5

1

2. 56 3 n

2 4 1 34 .93

. 55 b 2 1i 5 0 35.35

2. 51 9 1 4 2 35.6 1 .1.50 5 5

? 3 1 35.82

^ . 44 7 1 G

-> 3 36 .6 9 2.43 1 1 4 2 - 1 36.95

2.422 1 1 1 iL 3 7 .03

i . 39 2

T 11 C

1 37.57

2. 37 7 1 3 ~ 2 3 7 . c 1

356 r> 0 -2 36.17

34 0 2 2 2 -3 38.4 4 2. 25 8 1 4 2 1 39.90

2. 23 8 3 3 1 -3 4 0.27

^.215 1 4

> - 2 ^.199 2 2 4 2 41.0 1 2.17 7

-> U 5 0 4 1.44

L. 15 5 1 1 3 3 4 1.39

2.145 1 3 2 4 2.09

2 . 11 0 1 2 3 4 2.66

^.104 1 1 5 2 42.96

2. 09 9 2 6 1 43.0 5

2 . 09 8

J 5 0 2.014 1 3 3 -3 4 4.98

2.013 2 6 0 4 4.99

i. 9743 1 i 1 -4 45.9 3 1. 97 06 1 4 2 2 46.0 1 i . 96 1

3

1 1 -2 ^ D . ^ J i. 93 7^ 1 4 4 1 46.6 6

1 . 92 47 1 4 -3 47.18

i . 90 41 1 3 - 1 47.72

1 . 86 4ij 1 -4 46.7 9

1 . 80 03 1 1 7 - 1 50-6 7

1 . 792i 1 5 2 50 .6 9

1 . 76 07 1 1 7 1 51.26

1. 74 67 1 4 4 i. 52.^4

1 . 67 17 1 4 - 4 5 4 , r

-

145
N-methylphenazinium Tetracyanoquinodimethanide, C^^H^^Ng (triclinic)

Structvire

Triclinic, PI (2), Z=l [Fritchie, 1966]

p=92.67°±0.01°

Y=95.38°±0.01° at 23°C

a=3.8682, b=7.7807.

Lattice parameters

a= 3 .8684±0,0004A, a=91 . 67° ±0 , 01

b= 7.7810±0.0008,

c=15.736 ±0.002,

(published values:

c=15.735A) [ibid.]

Scattering factors

H° , C° , N° [3 .3 . lA]

Thermal parameters

.Anisotropic for carbon and nitrogen, isotropic for hydrogen [Fritchie, 1965]

Density

(calculated) 1.4090 g/cm^ [ibid.]

Scale factor

0.9160 X 10*

Reference

Fritchie, C .J .Jr. (1966) .The crystal structure of N-methylphenazinium tetracyanoquinodimethanide. Acta Cryst.20 892-898.

Calculated Pattern (Peak heights)

d /A) / hkl 2d(°)

A = 1.54056 A

7. 85 16 Q 0 2 11.26

7. 7H 1 3 Q 1 0 11 .4 2

7. 03 33 -1 1 12 .5 8 6. 85 1 00 0 1 1 12 .92

5. 80 11 0 -1 2 15 .8 0

5 0 1 2 16 .34

4 , <! 1 0 -

3 20 . 1 4

3. 87 2 0 2 0 22 .9 6

3. 85 3 1 0 0 23 .1 0 3.78 9 -1 0 1 23 .5 2

3. 73 2 0 2 1 23 .8 4 3.69 2 1 0 1 24 .08

3. 55 6 0 - 1 4 25 .06

3. 52 7 -1 0 2 25 .30

3. '7 1 8 1 -

1 25 .6 4

3. 42 7 2 0 2 2 25 .9 8 3.297 7 -1 1 2 27 .02

3. 288 6 -1 -1 1 27 .1 0 3.222 5 1 -1 2 27 .6 6 3. 21 3 4 1 1 1 27 .7 4

3. 175 61 -1 0 3 28 .0 8 3. lU 2 6 Q 0 5 2B .38

3. 12 3 43 -1 -1 2 28 ,56

3. 06 4 2 3 2 3 29 .1 2 3. 029 1 1 0 3 29 ,4 6

2. 94 5 3 0 -1 5 30 .32

2. 82 7 3 -1 2 1 31 .6 2 2. 82 0 3 -1 0 4 31 .7 0

2. 80 5 1 0 -2 4 31 .8 8 2. 735 2 1 1 3 32 .7 2

2. 60 8 2 1 -1 4 34 .36

2. 550 5 0 - 3 1 35 .02

2. 53 4 1 0 3 1 35 .4 0 2. 50 3 1 1 -2 3 36 .8 4 2.477 1 0 -3 2 36 .2 4

2. 46 8 3 1 1 4 36 .3 8 2. 377 1 1 0 5 37 .62

2.234 1 0 -2 6 40 .9 2 2. 157 2 -1 3 2 41.8 4 2. 136 2 Q 1 7 + 42 .2 8

2. 106 1 1 -2 5 42.90

1. 95 2 3 1 1 2 5 46 .46

1. 7853 1 -1 4 1 51 .1 2 1. 7622 1 -2 0 4 51 .84

1. 61 79 2 -2 -1 5 56 .86

146
N-methylphenazinium Tetracyanoquinodimethanide, C„,H„N, ftrictinic)

25 Id 6 continued

Calculated Pattern (Integrated)

d (A) / hkl 2(9 ('°; A = 1.54056 A

7,85 1

1

U c 11.26

7.7i» 11 U I J 11 .* 2 7. OH 32 nu X 12.56

6.85 100 Q 1 1 12.31

5.61 11 0 -1 2 lb.7°i

5 . H? 6 Q \ 2 16.33

<t. 41 1 3 20.1 3 3.87 n 3 22.95

3.83 3 1 0 3 23.10

3.7B ID -1 Q 1 23.5 2

1 7 7 3 2 1 3.69 2 J 1 24.37

3. 55 6 0 -

1

n 25.05

3.52 (( -1 0 2 25.25

3.52 2 0 -2 2 25.28

^ • D ^

7J -1 1 1 4i9 ^ . JX ntj 3.H7 1 1 -1 1 25.54

3.H56 2 0 1

i» 25.76

3. '27 2 0 2 2 25 .38

3.239 -1 1 2 27.3 1

3.288 3 -1 -1 1 27.10

3.22 3 5 1 -1 2 27.55

3.212 2 1 1 1 27-75

3.176 7£ -1 3 3 28.07

3. 142 6 3 0 5 26.38

3.12'» 53 -1 -1 2 28.55

Calculated Pattern (Integrated)

d M) I hkl ZdC)

A = 1.54056 A

3.064 2 0 2 3 29.1 2 3.029 1 1 0 3 29.4 6 2.946 3 3 -1 5 33.5 1 2.828 4 -1 2 1 31.51

2.819 1 _ 11 J 4 31.72

2.835 1 0 -2 4 31. bS

2.735 3 1 1 3 32.72

2.608 2 1 -1 4 34.36

2.55C 7 3 -3 1 36.32

2.533 1 J j> i 35.41

2.533 1 1 -2 3 35. B4 2.477 1 0 -3 2 36-24

2.457 4 1 1 4 36-3 8 2.376 1 1 3 5 37.3 3

2.234 2 0 -2 6 4 J - 3 i 2.153 3 -1 2 41. S3

2.136 3 3 1 7 42.27

2.136 1 3 2 6 42.28

2.136 1

1 -2 5 42-31

2.084 1

1 -1 6 43.38

1.95 31 1 1 2 5 4 6.45

1.9355 1 0 4 3 46.90

1.85 17 1 -1 -3 4 48.38

1 .7859 1 -1 4 1 51-10

1 .7521 1 -2 0 4 51.84

1.6181 3 -2 -1 5 56-95

147
Niobium Oxychloride, NbOCI (tetragonal^

Structure

Tetragonal, P42/mnm(l36 ) , Z=k, [Sands, et al.

,

1959]

Lattice parameters

a=10.87±0,01A, c=3.96±0,01A [ibid.]

Scattering factors

cr^ , 0"^ [3.3.1A]

Nb° [3. 3, IB]

Thermal parameters

Isotropic [Sands et al., 1959]

Density

(calculated) 3.04 g/cnP [ibid,]

Scale factor

7.198 X 10*

Reference

Sands, D.E. , A. Zalkin, and R.E. Elson (1959),

The ciystal structure of NbOClg , Acta Cryst

12, 21-23.

Calculated Pattern (Peak heights)

0 d (A) I rlKl zer)' 0 A = 1.54056 A 7.69 80 1 1 0 11.50

^ . 06 ICQ 2 1 0 18.24

3.72 83 1 0 1 23.90

3.52 3 b 1 1 1 25.28

3.44 7 3 1 0 25.90

3 . C7 2 2 1 1 29.06

3. C2 1 3 2 0 29.60

2.758 1 2 2 1 32.44

2.717 59 0 0 32.94

2.673 3 0 1 33.50

2 . 63o 2 4 1 0 33 . 96

2.59o 11 3 1 1 34.52

2.562 C 3 3 0 35.00

2.399 1 3 2 1 37.4b

2. 19.+ 17 4 1 1 41.10

2.132 5 1 0 42 . 36

2.019 9 5 2 0 44.8b

1.9803 10 U 0 2 45.78

1.9217 11 4 4 0 47.26

1.9171 8 1 1 2 47.38

1 . VU Do 1 8

c:D U 1 + 4 ^ . bo

1 .8769 8 5 1 1 48.46

1.8639 1 5 3 0 48.82

1.3336 6 2 1 2 49.68

1.7870 4 6 1 0 51.06

1 .7155 1 3 1 2 53 . 36

1 .68d9 3 5 3 1 54.34

1 • 62 u D 1 6 3 0 56 .76

1 . 60 U4 11 4 0 2 57.54

1 .57b4 1 6 2 1 58 .50

1 . 56u4 7 4 1 59 . 16

1 . 5373 2 b 5 0 + 60 . 14 1.4507 2 1 2 64 . 14

1 .i+^D? 1 7 0 1 64.34

1 .433c 1 5 5 1 65. 02

1 . 4274 1 7 3 0 65.32

1.413d 5 5 2 2 66.04

1.3919 1 b 5 0 b7.20

1.^39 4 4 4 2 67.92

1.3530 1 8 0 0 + 69.08

1.326b 2 D 1 2 71 .00

1.310D 1 1 0 3 72.00

1.27o4 1 7 4 1 + 74.24

1.21bi 1 8 4 0 78.66

1 .21'+3 5 5 c 78.74

1.1803 1 4 1 3 81 .48

1.17yi 1X 9 2 0 81 .58

1.1552 1 9 0 1 33.64

1 . 13bD 1 6 5 2 85.14

1. 1284 1 5 0 3 86. 10
Niobium Oxycliloride,

Calculated Pattern (Integrated)

0 d (A)

r1 UK I A = 1.54056 A 7.69 79 1 1 0 11.50

h . 36 100 2 1 0 18.23

90 1 0 1 23.90

3.52 39 1 1 1 25.28

3 . ^+'+ 7 3 1 0 25.90

3.07 3 2 1 1 29 . 06

3.02 1 3 2 0 29.61

2.758 1 2 2 1 32.44

2.717 72 4 0 0 32.93

2.673 10 3 0 1 33.49

2 . 636 2 4 1 0

-2-2 Q r. 2.596 13 3 1 1 34.52

2.5d2 2 3 3 0 34.99

2.399 1 3 2 1 37.46

2. 195 22 4 1 1 41.10

2. 132 11 5 1 0 4c . JO

2.019 13 5 2 0 44.87

1.9B00 14 0 0 2 45.79

1 .9216 14 4 4 0 47.26

1.9174 3 1 1 2 47.37

1 .9057 19 5 (J 1 47.68

1.9057 5 4 3 1 47. 68

1 . 3771 9 5 1 1 48.46

1 . 86'+2 2 5 3 0 46.81

1.8337 9 2 1 2 49.68

1.7370 6 6 1 u 51.07

1 .7157 2 3 1 2 53.35

1 • 6o66 5 5 3 1 54.35

1.6288 1 6 1 1 56.45

1 . 6204- 2 6 3 u 56.77

1.6003 16 4 0 2 57.55

1.57o6 2 6 2 1 58.49

1.5603 11 5 4 1 59. 17

1.5372 1 7 1 0 60.14

1.5372 3 5 5 0 60 . 14

1.4997 1 6 3 1 61.81

1.4508 4 5 1 2 b4.14

1 .4457 1 7 0 1 64.39

1.4331 1 5 5 1 65.03

1.4273 1 7 3 0 65.32

(tetragonal) - continued

Calculated Pattern (Integrated)

T

1 hkl

A = 1 .'Air.f, A 1.4135 5 5 2 2 66 , 04

1 . 3918 2 5 5 0 67 .21

1.3789 6 n n 2 67 . 92

1.3537 2 8 0 0 69 .07

1.3573 1 5 3 2 d9 .15

1 • otS 1 2 70 .99

1.3104 2 1 g 3 72 . 01

1.3009 1 1 I 3 72 .61

1.2763 1 8 1 1 74 .24

1.2763 1 7 4 1 74 .24

1 . 2540 1 o o pc 7S . O U

1 . 2188 1 b to

11 / O 1.2153 2

Qo u « bb

1 .2142 2 5 5 2 76 .75

1 . 2038 1 7 5 1 79 .56

1.2004 1 9 1 0

"7 Q79 .84

1.1803 1 4 1 3 81 . 48

1 . 1790 1 9 2 0 81 . 59

1 . 1552 2 9 0 1 83 .64

1 . 1336 2 6 5 2 85 .14

1.1283 2

irD U 0 Ob .11

1.1223 1 5 1 86 .68

1.1203 1 8 0 o

d. 6b Q 1

1 . 0632 2 9 4 1 92 .86

1 . 0558 1 9 5 0 93 .70

1 . 0420 2

co • ^ J 1.0358 1 p •-r c . U 7

1 . 0293 1 10 2 1 9o .90

1 . 0265 1 9 1 2 97 .25

1.0130 1 9 2 2 99 .00

.9492 1 10 1 2 108 .48

.9316 1 9 5 2 111 .55

.9302 1 4 0 4 111 .60

.°073 1 10 6 1 llD .20

.3911 1 9 0 3 119 .64

.8801 1 4 4 4 122 .15

.8467 1 9 4 3 130 .94

.7542 1 9 9 2 158 .38

.7b34 1 11 8 1 159 .01
Phosphorus Bromide. PBr (orthorhombic)

Struchire

Orthorhombic , Pnma(62),Z=4 [Breneman and

Willett, 1967]

Lattice parameters

a=9.35±0.02, b=7.94±0.01, c=14 . 69±0 . 02A

[ibid.]

Scattering factors

P°, Br° [3. 3. LA]

Thermal parameters

Isotropic: P .90; Br(l) 2.01;Br(2) 2.71;

Br(3) 2.73; Br(4) 2.57; Br(5) 1.90;

Br(6) 3.58

Density

(calculated) 3.60 g/cn? [Breneman and Willett, 1967]

Scale factor

37.67 X 10*

Reference

Breneman, G.L. and R.D.Willett (1967). The

crystal structure of phosphorus heptabromide, PBr,, Acta Cryst. 23, 467-471.

Calculated Pattern (Peak heights)

d (A) I hkl o A = 1.54056 A

6. 99 3 0 1 1 12.66

5.77 4 1 0 2 15.34

5.60 2 1 1 1 15 .82

1.67 15 1 1 2 + 16.98

H.HS 3 2 0 1 19.92

"4. 3<» 7 1 0 3 20.46

17 2 0 1 3 21 .30

t. 03 17 2 1 0 22.04

3. 97 51 0 2 0 22.38

3.88 6 2 1 1 22 .88

3.80 37 1 1 3 23.36

3.67 10 0 c 4 24 .22

3.53 18 2 1 2 25 .20

3. i»9 2 0 2 2 25 .48

7 1 0 •« 26 .04

Z.21 1 GO 1 2 2 27.24

3.1'* 48 1 1 28 .40

3. 03 33 2 2 0 29.50

Z.92 8 3 1 2 3 30 .50

2.888 31 2 0 4 30.94

Calculated Pattern (Peak heights)

d (A) / '^"( > o A = 1.54056 A

2.873 26 3 0 2 31.14

2.847 27 3 1 1 31 .40

2.803 5 1 0 5 31 .90

2.714 23 2 1 4 32 .9 8 2.698 15 3 1 2 + 33.18

t:. 64 4 4 1 1 5 33 .88

2. 605 1 C 3 1 34 .40

2. 574 2 2 2 3 34 .8 2 2. 509 4 1 3 1 35 .7 6 2.495 5 3 1 3 35 .96

2.46 7 7 2 0 5 3d .0 8 2.41 7 1 3 2 1 37 .16

2.406 1 1 3 2 37.34

2. 368 5 1 Q 6 37 .96

2. 326 2 3 2 2 38 .6 8

2 . 30 9 2

i\ Q 38.98

2. 30 3 3 2 3 0 39 .03

2.290 3 1 2 5 39 .32

2. 275 7 2 3 1 39 .5 3 2. 270 10 1 1 6 39.68

2 . 26 0 3 1 3 3 33 .8 5 2. 24 2 9 4 1 0 40 ,1 8 2.197 4 2 3 2 41 .04

2. 16 9 ? 2 0 6 41.5 0 2.145 1 4 1 2 42.10

2. 108 10 4 n 3 + 42.86

2. 092 19 1 3 4 + 43.20

2 . 08 6 1 2 3 43.34

2 . 04 7 2 1 0 7 44 . 2 0

. 03 9 5 J 2 4 44.40

2 . 03 4 cD 2 2. 01 5 15 4 2 0 44 .96

1. 9985 2 3 3 1 45 .34

1.9853 16 0 4 0 45 .66

1.9722 3 4 0 4 45 .98

1 . 95 13 g 2 3 n 46.50

1. 94 58 5 3 3 2 46 .64

1. 91 41 2 2 0 7 47 .4 6

1 . 90 35 1 2 2 6 47 .74

1. 88 20 7 3 2 5 46 .32

1 Q 7 1 1 i • O I 1 1 2 1

rb 48 .5 2 1. 8553 4 3 3 3 48 .7 3

1. 81 99 2 1 2 7 50.0 8 1. 81 25 2 5 0 2 50 .30

1 . 80 64 2 5 1 1 50 .4 6

1. 7654 3 4 2 4 * 51 .74

1. 7571 3 1 1 8 52 .00

1 . 7521 5 4 3 0 52 .1 6

i. 74 71 3

c 0 3 * 52.32

1. 73 24 10 3 2 6 52 .80

150
Phosphorus Bromide, PBr^(orthorhonibicl - continued

Calculated Pattern (Peak heights)

o fla /A{A)1 1 hkl

A = 1.54056 /

1.7167 1 1 4 4 53 . 3 2 1. 7090 2 2 0 8 53.58

1. 6909 1 4 Q 6 54 .20

1.68 06 2 5 2 1 54 .5 6 1. 6777 4 2 3 6 54 .6 6

1. 6665 2 5 0 4 55 .06

1. 66 26 2 3 3 5 55 .20

1. 65 36 2 4 1 6 55 .6 2 1. 6489 4 5 2 2 55.70

1.64 07 7 1 2 8 56 .00

1 • D ^ D ^ •J 2 4 4 bb • i o 1. 63 16 7 4 2 + 56 .34

1. 62 0C 2 1 4 5 56 .78

1.5989 4 5 2 3 + 57 .60

1. 5819 5 3 0 8 58 .28

6 0 0 b3 . ^. o 1.5514 4 2 3 7 + 59 .5 4 1. 52 08 2 6 1 1 + 6u .8 6 1. 51 90 3

c 3 1 60 .9 4 1.50 39 1 2 5 0 61 .6 2 1.4908 3 1 5 3 * 62 .2 2 1.4861 2 5 0 6. 62.44

1.46 92 3 0 0 1 0 + 63 .24

1.4659 4 5 2 5 63 .4 0 1.4597 1 6 1 3 63 .70

1 • H 4 J D

"5i 4 4 3 • 04 • H U 1.4403 2 1 5 4 64 .6 6

1. 4250 1 4 3 6 65 .4 4 1.42 12 1 3 1 9 65 .6 4 1.41 01 2 5 3 4 66 .22

1.4082 3 5 1 o O . J ^ 1. 3916 1 2 5 4 67. 2.^:

1 . 38 94 2 3 5 2 67 .34

1. 3816 2 1 5 5 67.76

1. 34 90 3 6 2 4 59.64

1. 3453 2 4 3 7 69.86

1 . 32 32 1 0 6 0 71 .20

1. 32 16 2 2 1 0 71.30

1 . 31 84 1 1 5 6 71 .50

1. 31 71 1 0 1 1 1 71 .5 8

1.2953 1 2 4 6 72 .98

1.2925 1 1 8 73 .16

1 . 2898 1 1 6 2 73.34

i.2814 1 2

c 6 73 .90

1. 26 02 1 3 2 10 75.36

1. 24 42 1 C 2 8 76 .50

1.2398 1 7 1 4 75.8 2 1. 23 71 3 3 4 8

•« 77.02

1.22 56 2 6 4 0 77.8 8

Calculated Pattern (Integrated)

0 fl /4) T

I UK I A 1.54050 A

6. 96 2 0 1 1 12.06

5. 76 3 1 0 2 15.3 3 5. 60 1 1 1 1 15.8 2 4. 68 3 2 0 0 18 .9 7 4. 67 1

1

1 1 2 18 .98

4.45 7 2 0 1 19.9 1 4. 34 7 1 0

y 20 .4 b 4.17 1 0 1 3 21.3 0 4. 03 15 2 1 22.0 5 3. 97 47 0 2 0 22 .3 3

3. 94 2 2 0 2 22.5 3 3. 89 2 1 1 22 .6 7 3. 81 37 1 1 3 23.3 5 3. 67 1

0

0 14 24 .2 1 3. 55 2 1 2 1 25 .3 9

3. 53 17 2 1 2 25 .1 9 3.49 O 2 2 25 .4 8 3. 42 Q (4 26 .0 5 3. 27 1 GO 2 2 27 .2 3 3.14 i( 28 .4 0

3. 03 34 2 2 0 29 .4 9 2. 92 9 3 1 2 3 30 .50

88 8 31 2 0 4 30.9 4 2 . 85 9 26 3 0 2 31 .1 5 2. 84 fa 27 3 1 1 31 .4 0

2. 80 3 5 1 0 5 31.9 0 2. 71 4 24 2 1 4 32 .98

2. 698 9 3 1 2 33 .1 7 2. 696 g 0 2 14 33.20

2. 64 3 5 1 1 5 33 .8 9

2. 605 1 0 3 1 34 .4 0 2. 57 4 c 2 2 3 34 .8 2 2. 50

9

3 I 35 .7 6

<i. 495 3 1 3 35 .9 5 2.48 8 y 2 3 5 36 .0 8

2.41 8 2 3 2 1 37.1 5 ^ . HU b 1

11 »

t. 37.34

C. . JO o 5

11 u b 37.96

xy fi 1 nu 7 7 38.6 4

o x'y c

£.» JC 3 2

"7J 2 38.69

2. 308 2 4 0 1 36 .9 8 2. 30 3 2 2 3 0 39 .0 8 2.290 3 1 2 5 39 .3 2 2. 275 7 2 3 1 39 .5 7 2. 270 7 1 1 6 39 .6 a

2. 25 9 3 1 3 3 39.8 7 2. 24 2 10 4 1 0 4U . 1 8 2. 198 4 2 3 2 41 .0 4 2. 16 9 2 2 C 6 41.6 0 2. 14 5 2 4 1 2 42.10

151
Phosphorus Bromide, P8r (orthorhotnbic) - continued

Calculated Pattern (Integrated)

d (A) I hkl

A = 1.54056 A

2.10 9 7 4 0 3 42 .8 3 2. 108 5 2 2 5 42 .8 7 2. 093 12 1 3 4 4 3.19

2. 092 10 2 1 6 43.20

2. 08 4 5 2 3 3 43.3 8

2 . 08 4 0 2 5 43.39

2 1 Q 7 44.19

2. 03 9 o 3 2 4 44 .3 3 2. 03 4 4 1 2 5 44 .5 1 2. 01 4 18 4 2 0 44 .9 7

3 3 1 45.34

1. 985G IS 4 0 45 .5 7 1. 98 2b 1 1 1 7 45.7 2 1. 97 19 3 4 0 4 45.9 9 1. 95 12 o 2 3 4 45.5 3

i 3 3 2 4 o . b D 1. 91 45 1 2 0 7 47 .4 3 1. 91 38 1 4 1 4 47 .4 7 1. 90 34 1 2 2 6 47 .7 4 1. 88 23 3 3 2 5 46.3 1

1 • 87 11 2 1 5 48 .6 2

1 . 86 53 4 3 3 46 .7 8 1. 86 28 2 4 2 3 48 .8 5 1. 81 98 2 1 2 7 50 .08

1.81 22 2 5 0 2 50 .3 1

1 . 80 64 2 5 1 1 50 .4 8

1. 80 50 1 1 4 3 53 .5 2 1. 76 61 2 4 2 4 51 .7 2 1. 76 43 2 1 3 5 51 .7 5 1. 75 71 2 1 1 8 52 .00

1 * f J ^ u

C

J ^ 3 0 t>^: • 1 o

1 . 74 69 1 5 0 3 52 .3 3 1. 74 62 1 0 4 4 52 .3 5

1 . 73 2i 1? 3 2 6 52 .8 0 1.71 66 1 1 4 4 53 .32

1 • / J 3 i 7 2 0 8 53.58

1. 69 07 1 4 0 6 54 .2 1

1 . 68 05 2 5 2 1 54 .5 6

1. 67 75 5 2 3 5 54 .6 7

] .65 64 1 5 0 4 55 .0 5

1. 65 31 1 3 3 5 55.18

1. 65 36 2 4 1 6 , 55 .5 3 1. 64 96 2 4 3 3 55 .5 7 1. 64 86 3 5 2 2 55.7 1 1. 64 07 8 1 2 8 55 .00

1. 63 56 5 2 4 4 56 .1 8

1 . 63 24 4 3 4 2 56 .31

1 . 53 a9 4 5 1 4 56 .3 7 1. 61 99 1 1 4 5 56 .7 8 1. 59 90 3 5 2 3

• 57 .50

Calculated Pattern (Integrated)

d (A) / hkl o A = 1.54056 A

1 • O J o o i

1

i. o 57.6 0 1. 58 21 7 3 u 8 58 .2 7 1. 55 83 4 5 c 0 59 .2 5 1. 55 68 1 1 5 1 59 .3 1 1. 55 16 2 5 59 .5 3

1 C, ^ 1 9 I • OO I c. 7 "5 C -5 7 59.5 5

1 . 54 96 1 O 0 1 59 .6 1 1. 52 13 1 1 4 6 60 .8 4 1. 52 09 1 o 1 1 60.66

1. 51 91 3 5 3 1 60 .9 4

1 . 50 36 1 2 5 0 61 .6 3 1.49 12 3 1 6 3 62 .20

1. 4903 2 1 2 9 62 .24

1. 48 94 1 1 3 8 62 .2 8 1. 48 61 1 5 0 6 62 .4 4

1 « 46 97 1 3 2 8 63.2 2 1. 46 9

0 0 1

63 .2 5 1.4650 4 5 2 5 53 .3 9

1 . 45 96 1 5 1 3 63 .7 a

1 . 44 56 3 4 4 3 64 .4 0

1 . 44 40 1 4 Q 8 64 .4 8 1. 44 0<i 3 1 5 4 64 .6 7 1.4248 1 4 3 5 65 .4 5 1. 42 25 1 3 1 3 65 .5 7 1. 41 02 3 5 3 4 66 .2 2 1.4084 4 3 5 1 56 . 3 1 1. 39 90 1 4 4 4 66 .6 2 1. 39 15 1 2 5 4 67 .2 2 1. 38 94 1 3 5 2 67 .34

1. 38 17 2 1 5 5 67.7 7

1 . 34 91 4 2 4 69.5 3 1. 34 43 1 4 3 7 S9 .8 6 1. 32 33 1 0 6 0 71.19

1. 32 15 2 2 2 10 71.3 1 1. 31 90 1 1 5 5 71.4 5 1.3170 1 0 1 11 71.5 9

1. 2952 1 2 4 8 72 .9 9 1. 2927^ 1 c 1 8 73 .1 5 1. 2S'^r 1 1 5 2 73 .3 3

i . 28 13 1 2 5 5 73 .9 1

1. 26 01 2 3 2 ID 75 .3 7 1.2442 1 5 2 6 76 .5 0

1. 23 99 1 7 1 4 75 .6 2 1. 23 72 4

7 4 6 77.01

1 . 23 5-9 1 6 1 7 77.1 1

1. 22 57 2 G 4 0 77 .8 7

152
Pimelic Acid, C^H^O^ (monoclinic)

Structvire

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

Hospital, 1966]

I Lattice parameters

i a=5,65±0.01, b=9.68±0.02, c=22 .33±0.05A

I 6=137° [ibid.]

I Scattering factors

H° , C° , 0° [3.3.1A]

Atomic positions

Table 1 [Housty and Hospital, 1966]

Thermal parameters

Isotropic: B=4.0A^ for carbon and oxygen

B=3.0P for hydrogen

Density

(calculated) 1.275 g/cm^ [ibid,]

Scale factor

2.867 X. 10*

Polymorphism

The existence of a second polymorph has

been reported by Dupre la Tour [1935].

Additional patterns

1. PDF card 9-721 [Whitney and Corvin,1949]

<i\ It may represent a different polymorph.

Reference

Dupre la Tour, F. (193 5) , Polymorphisme dans

la serie des diacides gras normaux,

Compt. Rend. 201, 479-481.

Housty, J. and M. Hospital (1966), Localisation des atomes d'hydrogene dans

I'acide pimelique,C00H-rCH2 ] s -COOH, Acta

Cryst. 21, 29-34.

Whitney, J. and I. Corvin (1949), Pimelic

acid. Anal. Chem, 21, 191-192.

j

I!

Calculated Pattern (Peak heights)

d (A) / hkl

7.61 36 0 0 2 11.62

5. 98 2 0 1 2 .80

5. 22 1 -

1

0 < 16 -96

t. 814 28 2 0 18 .32

4. 69 2 -1 1 2 18.9 0

. 61 7'^ 0 2 1 19.22

'.08 1 0 2 2 21 .7 < 3.85 1 00 1 0 3 23 .06

3. 70 5 -1 0 5 24 .02

3. 67 8 -1 2 3 24 .2 0

3.59 " -1 2 2 24.76

3. 53 1 3 2 3 25 .4 0 3. 3'» 3 62 -1 2 1 26 .6 4 3. 276 3 -1 2 5 27 .20

3. 15 7 2 0 3 X 28.24

3. 05 4 12 1 1 1 29 .2 2 3. 01 5 t 1 2 0 29 .6 0 2. 992 2 0 2 " 29 .8 4 2. 0 5 -1 2 6 30 .38

2. 82 2 3 -2 0 6 31 .6 8

2. 80 1 2 -1 3 3 31 .9 2 2. 76 4 5 -1 3 2 32 .36

2. 7HH 3 -1 3 ! 32 .6 0 2. 71 1 1 -2 1 6 33 .0 2 2. 6t7 2 -1 3 1 33 .8 4

2.612 7 -2 8 34 . 3 0 2. '43 8 1 -2 2 6 36 .8 4 2. HZ 1 2 -1 3 6 35 .9 4 2. '20 1 0 ( 0 37 .1 2 2. 35 3 1 -2 1 9 38 .22

2. 31 < 8 -1 2 8 38 .8 8 2. 299 10 -2 2 8 39 .1 6 2. 285 2 1 1 3 39.4 0 2. 21^ 8 1 0 2 6 40 .08

2 . 22 ' 1 -2 0 in 40 .5 2

2. 21 9 2 - 1 1 9 40 .6 2 2 , 20 6 1 -1 4 2 40 .8 8 2.16 3 1 -2 2 9 41 .6 2 2.113 1 _ ~> c 3 5 42 .7 6 2. 06 3 2 -1 2 9 43 .e 4

2. 01^2 1 . 0 < 44 .3 2 2. 02 1 1 -2 2 10 ixix H H • 0 nU 1. 9372 3 -2 2 1 46 .8 6

1. 9263 1 2 0 0 47 .1 4 1. 85 11 1 -1 2 10 49 .1 8

1. 81 11 1 -3 1 7 50.34

1 . 7827 1 -1 < 8 51 .20

1. 72 93 2 2 1 1 52 .90

1.7131 2 -2 ! 9 53 .4 4 1.6671 1 0 1 9 55 .04

1 . 6596 1 -

1

9 55 .30

153
Pimelic Acid, C^H^^O^ (monoclinic) - continued

Calculated Pattern (Integrated)

a (A)

ri A = 1.54056 A

7.61 29 0 Q 2 11.61

5.98 2 0 1 2 14.79

5.22 1 -1 0 <t 16.96

<4 . St 26 0 2 0 18.31

•.69 1 -

1 2 1 8 . 9 G

H.&l 73 0 2 1 19.2 3 «t.08 1 0 2 2 21 .74

3.85 100 1 0 0 23.06

3.70 5 -1 0 6 24.33

3.67 7

\ -

i 5 24.20

3.59 t -1 2 2 24.75

3.50 1 0 2 3 25.4 1 3.3t'» 5 5 -1 2 1 26. o 3 3.276 3 -1 2 5 27.20

3.15 7 2 0 3 1 28.25

3.053 1 3 1 1 1 29.22

3.015 4 1 2 0 29.61

2.992 2 0 2 4 29.8 3 2. 9H 0 6 -1 2 6 33.3 3 2.823 3 -2 3 6 31.57

2.8Q1 2 -1 3 3 31.92

2.765 6 -1 3 2 32.35

2.714 5 3 -1 3 4 32.59

2.710 1 -2 1 6 33.3 3 2.646 2 -1 3 1 33.84

2.612 7 -2 0 8 34.30

2.610 1 -1 2 7 34 .3 3 2.M38 2 -2 2 6 36.8 3

Calculated Pattern (Integrated)

d (A) / hkl 2dC') o A = 1.54056 A

2.432 1 -1 3 6 36.93

2.423 1 0 4 0 37.1 2 2.35 3 1 -2 1 9 38.22

2.315 9 -1 2 8 38.87

2.313 1 -2 0 2 38.91

2.299 1

-2 2 8 39.15

2. 28 5 2 1 1 3 39.4 1 2.248 1 3 2 6 4 3.38

2.225 1 -2 0 10 40.5 2 2.220 1 -1 1 9 43.51

2.206 1 -1 4 2 43.87

2.168 1 -2 2 9 41.5 1 2.113 1 -2 3 5 42.76

2.06 5 1 -2 1 1 43.81

2.063 2 -1 2 9 4 3.85

2.042 1 n It 4 4.32

2.021 1 -2 2 1

44.60

1.9369 3 -2 2 1 46.67

1.9265 1 2 0 0 47.1 3

1 .85 37 1 -1 2 10 49.19

1.8117 1 -3 1 7 50.32

1 .7968 1 -2 4 4 50.77

1 .7827 1 -1 4 8 51.20

1.7297 2 2 1 1 52.89

1.7131 2 -2 4 9 53.44

1 .6568 1 0 1 9 55.3 5 1.65 97 1 -1 4 9 55.30

154
Silver Permanganate, AgMnO^ (monoclinic)

Structure

Monoclinic, P2i /n(14) ,Z=4, [Boonstra , 1968]

Lattice parameters

a=5.64, b=8.33, c=7 . 12 ±0,02A

3=92.25±0.25° [ibid.]

Scattering factors

0° [3.3.1A]

Ag° , Mn° [3.3.1B]

Thermal parameters

Anisotropic, Table 4 [Boonstra, 1968]

Atomic positions

Table 3 [ibid.]

Density

(calculated) 4.507 q/crc?

Scale factor

3.101 X 10*

Reference

Boonstra, E.G. (1958). The crystal structure of silver permanganate^ Acta Cryst.

B24, 1053-1062.

Calculated Pattern (Peak heights)

d (A) / hkl

A = 1.S4056 A

5. 41 63 0 1 1 16.3 8 4. 50 13 -1 0 1 19.7 0 4, 33 10 Q 20 .4 8 16 24 2 Q 21.32

3. 96 10 1 1 22 .4 2

3. 84 10 11

11 23.12

3. 56 31 n £. 25 ,0 2 3. 34 8 79 2 nu 26 .6 0 3. 27 1 50 1 c 27 .2 4 3. 058 1 GO -1 2 1 29 .1 8

3. 00 4 97 2 1 29 .7 2 2. 875 62 1 2 31 .08

c 0 0 J i • f ^

^ • rob ->U 11 1 2 J c • i. u

cD c. 1 0

2. 586 9 Q 3 1 34 .6 6 2. 53 1 1 -2 1 1 35 .4 4 y u c fl c • H D O 1 (1 _ 1 2 2 36.38

7 • J J7 Ut £. D c 2 0 38 .5 4

c. • CO X 7 "7lJ 1 3 39.48

2.252 2 -2 0 2 2. 196 ? 2 2 1 41.0 6 2.18 9 2 0 3 2 41 .20

2.174 10 -2 1 2 41 .50

2.16 8 8 2 0 2 41 .6 2 2.156 1 11 0 3 41.86

2. 098 7 2 1 2 43 .08

2. 08 7 4 1 1 3 43 .32

2. 082 5 0 4 0 43 .4 2 2. 05 7 3 -1 3 2 43 .9 8 2. 02 4 4 \ J

i 2

1. 9385 21 0 1 45 .34

1 . 98 12 3 -2 £. 45 .7 6 1. 95 37 3 1 nu 46 .4 4 1.9194 7 -2 3 1 47 .32

1. 8908 9 -1 11 4 48.0 8 1.8769 7 1 ii 1i 48 .4 6

1 . 83 43 3 -3 nu 1 49 .6 6

1 . 80 64 1

1

-2 1i 50 .4 8 1.80 31 23 0 3 3 50 .5 8

1 TQ Q[l 1 . / 3 04 14 0 4 2 + 50 .7 2 1. 7918 3 -3 1 1 50 .9 2 1. 7788 4 0 0 4 51 .32

1. 74 90 2 -2 3 2 52 .26

1. 74 10 11 2 1 3 + 52 .52

1 . 73 24 8 -1 3 3 52 .8 0

1. 71 25 7 3 2 0 53 .4 5

1 .7084 6 2 3 2 53 .0 0 1.7031 9 1 3 3 53.7 8 1. 6789 14 -3 2 1 54 .52

155
Silver Permanganate, AgMnO^ (monodinic) - continued

Calculated Pattern (Peak heights)

o d (A) / hkl

A = 1.54056 A

1. 67«»9 11 2 4 0 54 .76

1. 65 Ha 14 -3 1 2 55 .48

1 • oD lb 1 "7 3 2 1 55 .6 0

1 • 61 ^ 5 1

1 1 4 55 .8 6

1 • 63 91 1

-2 4 1 55 .06

1. 62 16 7 2 4 1 56 .7 2 1. 6C!'40 9 3 1 2 57 .40

1 . 58 53 1 -1 2 4 58 .1 0

1 . 56 23 3 -1 5 1 59 .03

1 . 55 56 2 1 2 4 59.35

1. 54 01 12 -2 3 3 50 .02

1. 53 13 2 -2 0 4 50 .4 0

1 . 5Q 8 7 2 0 5 2 CID i •

ii* nu

1 . 50 61 2 -2 1 4 0 i. • D ^

1 . 4986 8

t CI ft c

1. 4780 3 2 0 4 52 .82

1. 46 34 3 -1 5 2 53 -52

1. 4552 2 2 1 4 63.9 2 1.45 15 5 1 5 2 54 . 1 0

1 . 40 90 5 Q 0 55.2 8

1. 3927 1 -1 0 5 57 .15

1. 3883 1 0 6 0 57 .4 0

1 . 37 64 1 -3 1 58 .0 5

1 . 36 24 1 0 6 1 58 .8 5 1. 36 13 1 3 4 1 58 .9 2

1. 3480 5 1 & 0 59 .7 0 1. 33 93 1 -2 5 2 70 .22

1. 3346 1 (4 2 g 70 .5 0

1. 33 20 4 -1 5 3 70.55

1. 32 81 2 -4 0 2 70 .90

1. 3206 6 - \ 2 5 ^ 71.35

1. 32 06 6 - 3 I -t 71 .35

1. 31 81 6 \ 5 3 71 .52

1. 31 14 1 -4 1 2 71 .9 4

1 . 30 48 1 2 3 4 72 .3 5 1.3014 3 -3 1 72 .5 8 1. 2986 5 1 2 5 72.75

1. 2928 1 4 0 2 73 .1 4 1.28 20 1 3 3 3 73 .8 6 1. 2773 1 4 1 2 74 .1 8

1. 26 62 1 0 3 5 74 .94

1. 2565 1 1 6 2 75 .5 2 1.2525 2 3 1 4 75.90

1. 24 50 2 -4 3 1 76 .4 4 1. 23 36 1 -2 4 4 77 .28

1. 23 01 2 4 3 1 77.54

1. 21 95 1 -4 1 3 78 .34

1. 21 61 1 D S 4 78 .6 0

Calculated Pattern (Integrated)

0 d (A) I hkl 2 do

A = 1.54056 A

5.41 54 0 1 1 16. 37

4.50 1 1 Q 1 19. 5 3 4. 34 3 D 1 20. 4 7 4.17 22 2 0 21 . 3 2 3.96 10 1 1 22 . 4 2

3.85 1 0 1 1 23. 1 1 3.56 31 0 2 25 . 3 1

3.. 350 80 2 0 25. 5 9 3.271 49 1 2 27. 24

3.058 100 ~^ 2 1 29. 1 3

3.034 98 2 1 29. 72

2.875 64 _j 1 2 31 . 38

2.818 70 2 0 3 31

7 3 2.785 51 1 1 2 32. 1 0 2.669 5 2 1 0 33 . 0 5

2.587 10 0 3 1 34 . 0 5 2.530 2 -2 1 1 35. 4 5 2.453 4 2 1 1 35 . 3 6 2.458 1 2 -1 2 2 36. 3 8 2.333 9 1

-7 1 38. 4 7

^ . ^ J *T 24 2 2 3 38 . 5 4 2.29 1 35 0 1 3 39 e 4 3 2.252 2 -2 0 2 40 . 3 0 2.137 2 2 2 1 41. 35

2.189 1 0 3 2 41. 21

2.174 ID -2 1 2 41 . 5 0 2.15 8

3 2 0 2 41 . 5 3 2.156 1 1 0 3 41 . 67

2.098 00 2 1 2 43. 08

2.037

It4 1 1 3 43. 3 2

2.08 3

3 0 4 3 43. 4 2 2.057 4 -1 3 2 43. 98

2.024 jri 1 3 2 44 . 74

1 .9355 0 C

C 3 0 4 1 45 . 34

1.9B11 3 -2 2 2 45. 76

1 . J J J ^

3 1 4 3 45. 4 5 1.9229 1 2 2 2 47. 2 3 1*^9192 B - 2 3 47. 5 3

1 .8921 6 2 3 1 48. 35

1.8903 8 -

4 1 48. 1 0

1 .87 72 9 1 4 1 48, 4 5 1.3342 4 -3 0 1 49. 56

1.8055 10 -2 1 3 50..4 8

1 .8033 24 0 3 3 53..57

1 .7989 1 3 0 1 53 .70

1 .7372 2 0 4 2 50 .75

1.7912 2 -3 1 1 50 .94

1 .7785 5 Q 0 4 51.33

1 .7492 2 -2 3 2 52 .25

1 .7'4 10 ) Z 2 1 3 52 .52

156
Silver Permanganate, AgMnO (monoclinic) - continued

Calculated Pattern (Integrated)

o d (A) / hkl

A = 1.54056 A

1 .Tsat 3 0 1 4 52. 57

1.7326 10 -1 3 3 52. 7 9

1 .71 2^ 9 3 2 0 53. 4 6 1.7087 2 2 3 2 53. 59

1 .7028 1

1

1 3 3 53. 79

1.68 03 1 0 -1 1 (» 54 . 57

1 .6785 1 3 -3 2 1 54. 5 3 1.67'*8 1* 2 « 3 54. 77

1 .65 511 16 -3 1 2 55. 47

1 .65 IS 15 3 2 1 55. 60

1 .6>t<»<» 1

1

1 1 4 55. 87

1 .6388 1

1

-2 t» 1 56. 37

1 .6216 9 2 < 1 56. 7 1

1 .6042 1 3 3 1 2 57. 3 9

1 . 5BS3 1 2 4 58. 1 0 1.5625 i( -1 5 1 59. 37

1.55 59 1 1 2 4 69. 3 5 1.55 51 1 1 5 1 59. 38

1.5399 16 -2 3 3 60. 33

1. 531'» 2 -2 0 4 60 . J 9

1.530'* 1 -3 3 1 6G. 4 4 1.5087 2 0 5 2 61

.

4 0

1 .5062 1 -2 1 4 61. 5 1 1 1 2 3 3 61 . 86

l.'»781 3 2 0 4 62. 82

1 . '»777 1 -3 1 3 62 . 84

1.1635 4 -1 5 2 63 . o 1

1 ."iSSft 2 2 1 4 63. 91

1 .IS IW 6 1 5 2 64. 1 1 m089 7 0 0 66. 28

1.3925 -1 0 S 67. 16

1.38 83 1 0 6 Q 67. 4 0 1.376<4 1 -3 H I 68. 36

1.3525 1 0 6 1 68. 84

1.3513 1 3 1 68. 92

1 . 3>t80 e 1 6 3 69. 70

1.333'* 1 -2 5 2 70- 2 1 1.33*»6 1 4 2 0 70. 50

1 .3319 5 -1 5 3 70.67

1.3279 1 -«» 0 2 70-91

1 T o 1 n

1 2 5 2 71. 34

1. 3208 -1 2 5 71. 35

1 .3203 3 -3 3 3 71..35

1.3182 D 1 5 3 71

.

.5 1 1.3113 2 -1 1 2 71

,

95

1 .30'»7 1 2 3 4 72 .37

1.3015 '4 -3 1 4 72 .58

1 .2983 6 1 2 5 72 .75

1.2925 1

>) 0 2 73 . 1 5 1.2S19 2 3 3 3 73 .66

Calculated Pattern (Integrated)

d (A) / hkl ^d(')

1 .2774 1 4 1 2 74.17

1 .2563 1 0 3 5 7^ . 3 3

1 .2566 1 1 6 2 75.6 1 1.2563 1 -3 2 4 75.5 3

1 .2526 3 3 1 4 75. 9J

1 .2454 1 2 6 0 7 6.41

1.2448 2 -4 3 1 76.^6

1 .2333 1 -2 4 4 77.27

1 .2304 1 -2 6 1 77.5 2 1.2293 2 4 3 1 77.5 5

1 .2194 2 -4 1 3 78.3 5

1 .2159 1 0 5 4 78.62

157
Sodium Aluminum Cliloride Silicate, sodalite, Na„Si,AI 0,,CL (cubic)

0 0 b Z4 L

Structure

Cubic, P43n (218), Z=l [Lbns and Schulz,

1967]

Lattice parameters

a=8.870 ±.004 A [ibid.]

Scattering factors

Na""^ ,A1° , Si° ,C1"^ ,0"^ [3.3.1A]

Thermal parameters

Isotropic [Lons and Schulz, 1967]

Density

(calculated) 2.306 g/cm®

Scale factor

11.30 X 10"

Additional patterns

1. PDF card 3-0338 [Dow Chemical Co., Midland, Michigan]

Reference

Lons, J. and H. Schulz (1967). Strukturverfeinerung von Sodalith, Nag Sig Alg Os^ CI2 , Acta Cryst. 24, 434-436.

Calculated Pattern (Peak heights)

d (A) / hkl 2e{°)

A = 1.54056 A

H- u 1

1X nu 1 ii 10 14 . lil 4.436 7 c u 20.00

3.966 1 2 n 22.40

3.622 100 2 1 1 24.56

2.805 8 3 1 0 31.88

1

J. 0

r>c. p "x c no OD • U ^ 2.371 18 3 2 37.92

2.217 1

t\ 0 0 40.66

2.091 26 4 1 1 + 43.24

1.9836 4 4 2 0 45.70

1 . 8908 3 3 3 2 4ft DR 1.8104 3 2 p 50.36

1.7397 2 4 3 1 52.56

1.6195 2 5 2 1 56.80

1.5681 7 4 4 0 58.84

1 . 5213 ix 5 3 nu D U • OH

1.4784 6 1^ 14. p 62.80

1.4387 6 5 3 p 64.74

1.3686 2 5 4 1 68.50

1.3373 2 6 2 2 70.34

1 . 3076 c 5 3

1 10 1 A 1.2602 2 tl 4. 73.98

1.2071 5 7 2 + 79.30

1.1648 1 7 3 0 82.80

1.1265 2 5 5

1X 86.28

1.0918 1 7 4 1 + 89.74

1.0757 1 8 2 0 91.46

1.0174 1 6 6 2 98.42

.9917 2 8 4 0 101.92

.9565 1 9 2 1 + 107.28

.9052 1 8 4 4 116.62

.8457 2 9 5 2 + 131.24

.6308 1 8 7 1 + 136.00

.8235 1 8 6 4 + 138.56

.7902 1 9 6 3 + 154.22

158
Sodium Aluminum Cliloride Silicate, sodalite, Na„Si AID, CI (cubic) - continued

8 6 5 z4 L

Calculated Pattern (Integrated)

o

rl /A \ T

1 hkl 2e(°)

A = 1.54056 A

6 • 272 34 1 1 0

1 U 11 4.435 7 2 0 0 20.00

3.9b7 1 2 1 0 22.39

3.621 100 2 1 1 24.56

2.805 8 3 1 0 31.88

2 . 561 18 2 2 2

n 1 2.371 20 3 2 1 37.92

2.217 1 4 0 0 40.65

2.091 13 3 3 0 43.24

2.091 18 4 1 1 43.24

1.9834 5 4 2 0

( t C "7 1 4b . f 1 1.8911 3 3 3 2 46.07

1.8106 3 4 2 2 50.36

1.7395 3 4 3 1 52.57

1.6194 3 5 2 1 56.80

1.5680 10 4 4 0 DO . OO

1.5212 3 5 3 0 60 .84

1.5212 2 3 3 60.84

1.4783 3 6 0 0 62.80

1.4783 6 4 4 2 62.80

1.4389 9 5 3 2 64.73

1.3687 4 5 4 1. 68.50

1.3372 3 6 2 2 70.34

1.3078 4 6 3 1 72.17

1.2803 3 4 4 4 73.98

1.2070 4 7 2 1 79.31

1.2070 1 5 5 2 79.31

1.2070 3 6 3 3 79.31

1.1647 2 7 3 0 82.81

Calculated Pattern (Integrated)

a (A) 1 hkl 2d('}

A = 1.54056 A

1 . 1265 3 6 5 1 86 . 28

1 . 1265 1 7 3 2 86.28

1.0918 I 7 4 1 89 . 74

1 . 0916 8 1 1 89 . 74

1 . 0756 2 8 2 0 91 . 47

1 .0175 2 6 6 2 98.41

1.0043 1 7 5 2 100.16

.9917 4 8 4 0 101 .92

.9795 1 8

-2J o 103.70

.9565 1 9 2 1 107.28

.9565 1 6 5 5 107.28

. 9149 1 7 6 3 i i 4 • D ^ .9053 2 8 4 4 116.61

.8783 1 7 7 2 122.58

.8783 1 10 1 1 122.58

.8535 1 10 2 2 128.97

• oH D / 0 9 5 2 1 ^1 . ? .8457 1 10 3 1 131.23

. 8457 1 7 6 5 131.23

.6307 1 7 7 4 136.01

.8307 1 8 7 1 136.01

.8236 2 10 4 0 138.56

.8236 3 8 6 4 138.56

.8165 2 9 6 1 141 .24

.7902 1 11 2 1 154.21

.7902 2 9 6 3 154.21

.7902 1 10 5 1 154.21

159
Sodium Borate, Na B 0 (monoclinic)

Structure

Monoclinic, P2i /c (14), Z=4 [Hyman et al. 1967]

Lattice parameters

a= 6.507±0.001 k,

b=17.797±0.002, (published value, 17.796) c= 8.377+0.001

3=96° 34'±2' [ibid.]

Scattering factors

B° , Na"" , O" [3.3.1A]

Thermal parameters

Isotropic [Hyman et al„, 1967]

Density

(calculated) 2.346 g/cm^

Scale factor

3.040 xlO*

Additional patterns

1. PDF card 16-199. [Bouaziz, 1962]

Reference

Bouaziz, R. (1962) . Contribution a I'etude

radiocrystallographique de quelques borates de lithium et de sodium, Bull. Soc.

Chim. France 1962, 1451.

Hyman, A., A.Perloff, F.Mauer, and S. Block

(1967) . The crystal structure of sodium

tetraborate. Acta Cryst. 22, 815-821.

Calculated Pattern (Peak heights)

d (A) / 2dn ^ X = 1.54056 4 8. 89 6 0 2 0 9.94

8. 32 1 3 0 0 1 10.52

7 til f*t 0 1 1 11.74

c no b • (Jo fl 0 2 1 14.55

^J • c.7 o

11 1 2 0 15.94

«*.62 38 1 2 -1 19.18

t. 37 3 1 3 0 20.30

(J , 25 1

1 2 1 7n s* c

It , 15 30 0 0 2 7 1 X U 4.05 21 0 1 2 7 1 Q 7

".QO 5 1

"7J -

22.22

3. 77 "1 0 2 2 23.58

3 . 75 33 1 3 1 2 3.53

3.67 3 1 0 ^ ^ . ^ o

3 . '05 63 0 3 2

3.273 15 1 1 2 27.22

3.232 1 00 2 0 0 27.58

"?J . X1 flo nu J u 2 1 0

J e 1 J O 2 0 -1 28 .44

J . i 1 y

Q 1 2 2 28.60

3. 038 78 0 * 2 + 29.38

2.97t 1

1 5 -1 30.02

2 . 96 6 1 3 0 6 0 30 . 1 0 2.959 26 2 2 -1 30. 18

2 0 1 30.78

2.86'* 8 2 1 1 31.20

2. 795 5 0 5 1 32.00

C • 1 1 ^ Co 2 3 -1

7 7^ C| ^ . f J J 1 ft a, O 2 2 1 2 . 70t 7 7 0 5 2 2.696 15 1 6 0 33.20

2.676 2 2 1 -2 33.**6

2 . 54 8 2 3 2.533 1 1 1 -3 7a n 7 2.615 3 2 i» 0 111 7 C

2.608 3 2 3 1 34.36

2.590 1 2 2 -2 34-60

c • Ob J 1 5 -2 34 . 9 8

T c c n 1 i 1 2 -3 35.15

2 • S2^ * 1 6 1 35-46

b 1 1 3 37.02

2.421 5 2 0 2 37.10

2.415 5 0 5 2 37.20

2.351 1

1 2 3 38 .08

9 0 1 3 38,20

2. 31 3 10 1 6 -2 » 38.90

2.25t 2 1 3 3 39.78

2.25 1 5 1 7 1 40.02

2.215 M 1 6 2 40.70

2.169 11 0 7 2 41.50

160
Sodium Borate, Na B 0 (monoclinic) - continued

Calculated Pattern (Peak heights)

d (A) I hkl zec)

A = 1.54056 A Z.ISH 6 2 5 -2 41 .90

c G 8 1 42 .00

2,139 1 4 3 1 0 42 .22

2 • 1 3 g Q 4 2 .98

3 2 0 + 43 .16

2. 081 8 0 4 43 .46

£. • U 1 J

cD 2 6 1 43 .58

i.1 ^D 0 1 4 43 .78

c7 • n^A U J o C 1 1 -4 44 .46

1 7 2 + 44 .82

1.9994 10 2 6 -2 + 45 .32

1 . 9828 3 2 1 3 45 .72

1.9617 3 0 8 2 46 .24

1 . 94 66 2 2 2 3 46 .6 2 1.9395 i( 3 4 0 + 46 .80

1 . 9240 5 0 9 1 47 .20

1.9126 2 2 7 1 47 .50

1.9058 9 1 8 -2 47 .58

1 . 892 3 5 2 5 -3 + 48 .04

1.8747 g 1 2 4 + 48 .52

1 .8532 9 2 7 -2 + 49 . 1 2

1 n X u 1 8 2 + 49 .22

c

3 5 0 49 .36

1.8385 1

8

c. 1

1 • 83 2 S 1 3 3 4 -2 49 .70

1.8267 6 1 3 4 49 -88

1 . 82 06 4 3 1 2 50 .06

1 o n Q Q

1 2 2 -4 50 .38

1 T Q C O

X . / y D O n c i( 50 .80

1 T Q "7 C.

I 3 2 2 50 .90

1 .7641 5 2 3 -4 51 .78

1 . f D U ^

cD 1 4 4 51 .88

1t . Vi1 J J

Co 2 7 2 52 .12

1 . 74 96 9 3 5 -2 52 .24

1.73 54 2 a 6 3 52 .70

1.7161 2 1 10 0 53 .34

1 . 70 3

1

2 0 6 4 53 .78

1.6869 3 2 9 0 54 .34

1.6727 2 2 9 -1 54 .84

1.66 37 g 3 6 -2 + 55 .16

1 C Q Q 7 ft 2 1 4 55 .32

1 . 64 4 0 1 3 7 0 55 .88

1.6364 1 2 2 4 56 .16

1 .62 16 3 4 0 -1 56 .72

1.6148 1 4 1 -1 56 .98

1.6102 2 0 7 4 57 .16

1 .5964 3 2 9 -2 57 .70

1.5878 2 1 9 -3 + 58 .04

1 .5838 2 3 1 -4 58 .20

1 .5764 1 3 7 -2 58 .50

Calculated Pattern (Integrated)

d (A) / hkl

A = ISA0S(: A 8.90 5 Q 2 0 y.9 3 o . J <c 1

U

Q 0 1 10.52

7 Cli f . D*4 3 Q 1 1 L 1 . / J 5.08 nu 2 1 1 4 . J 0

b . ^ 3

1I

1X 2 0 1 t) • 3 H

4. S3 34 1 2 -1 19.17

4.37 L.

1 3 0 9 n 7 i"i 4.25 i 2 1 on DC

4.16 C. O U 0 2

> 1 7 tl c I • J * 4.05 1 Q nU 1 2

4.00 4 1 3 -1 22 .2 1 5 • 1 1 J o Q 2 2 ^77 ^, ft J • D 0

7 7 C 2 3 2 3 1 7 7 Q

C 7 J . b ' 3 2 4 0 24*26

J • H i H 1 2 2

-1 c 26-03

3.407 54 0 3 2 26.14

7 97 7 2 1 4 1 27.13

1 9 7"? 9 1 1 2 2 7.22

t 7 7 X J . <l / J 0 5 1 2 7.23

^ . ^ J c 1 00 2 Q Q 27.57

3.180 2y 2 1 0 28.0 3 j . 1 J b 1

8

2 0 -1 2 8.43

3.119 D 2 2 2 3.039 n 4 2 7 Q 7 f;, 3.038 7Q 2 0

7 Ci 7 u

2.97 4 9 1 5 -1 30.02

2 . 95 6

7 nu 5 0 7 n in

2.958 £. D c. 2 -1 7 n 1 Ci 2.904 7

I 3 2

7 n 77

2.90 3

•5

£, 1 in "? 7 . r /

2.865 8 2 1 1 31.19

2.794 c nu 6 1 7 7 n 1 2.773 £. 3 -1 7 7 "7 f; 2.750 1 0 C 2 1 77 a 1 2.707 11 cy n _ c.9 7 7 n

2.705 25 0 5 2 33.09

2.595 2 5 0 3 3.20

2.575 2 2 1 -2 3 3.45

•5 C II Q 2 Q 2 3 33.8 2 2.533 1 2 1 - 3 34.03

2.615 3 2 4 0 34.25

2.607 1 2 3 1 34 .35

2.590 1 2 2 -2 34 .5 1 2.55 4 1 1 5 -2 34 .97

2.550 1 1 1 2 -3 35.15

2.530 4 1 5 1 35 .4 5 2.43 1 2 0 7 1 35.94

2.431 1 2 4 1 35.94

2.427 4 1 1 3 37.0 1 2.422 1 2 0 2 37.09

161
Sodium Borate, Na B 0 (monoclinic) - continued

Calculated Pattern (Integrated)

a (A) I hkl

A = 1.54056 A 2.415 14 Q 5 2 37.19

2.36 6 2 1 7 36 .00

2. 36 2 1 i 1 2 3 38.07

2 . 35 4 3 0 3 38.20

2. 35 3 3 2 5 -1 38 .2 1

C • J 1 J y

11 _2 36.90

2.313 5 2 38.9 1 2.30 1 1 1 7/ _ 11 39.1 1 2.26 4 2 1 7 39.78

2.25 1 6 1 7 1 40.0 2

2.218 1 2

11 j5 4 0.65

2.215 5 1 r0

-> 40 .7 G 2.169 12 0

7 0

£. 41.5 9 2.15 5 3 2

c0 i 41.8 8 2.15 5 4 2 5 -2 4 1.89

C.P m l^J 1 ts Q^

1i nu 1 4 2.01

2.139 16 3

11 n 42.2 1 2.127 1 2 14 2 42.4 6

2 . 1 C 4 1 1 g 42.95

2.094 12 3 2 0 43.16

2 . 09 2 g, 2

- 3 4 3.22

2.08 7 1 3 2

_ 1i 43.3 3 2. je 1 0 Q 43.46

2. 07 5 1 2 1 43.5 9 2.06 6 17 0 1 4 43.7 7

. J -5 / 1 i

11 — 4 44.45

2.026 1 n 6 3 44.6 9 2.022 4 1 *^

11 44.7 9 2.02 1 2 5 1 7 2 44.8 1 2.018 1 1 5 3 44.8 8

2.017 1i

"7i 1 1 4 4.89

2.002 4 2 5 2 45.25

1 .99 95 8 2 5 -2 45.32

1 .9973 1 2 4 - 3 45.37

1 .9959 1 3 1 -2 45.38

^

-y c.

1 7 4 5.72

1 .96 33 2 0

7

J 4 46.20

1 .95 le a 0 g c. 46.24

1 .96 02 1 3 2

_ 9 46.2 8

1 .94 59 2 2 2 3 46 .5 1

1.9393 4 3 4 0 46.8 1

1 .93 76 1 1 3 -4 4 0 . 0 D

1 . 92 39 5 0 9 1 47.20

1 .91 26 2 2 7 1 47.5 0

1 .9065 2 1 1 4 47.6 6

1 .3051 8 1 8 -2 47.6 7

1 .90 33 2 3 3 -2 47.74

1 .8929 5 2 5 -3 48.0 2

1 .89 09 3 1 9 0 4G.08

1 .^750 1 2 5 2 4£.4 9

Calculated Pattern (Integrated)

d (A) / hkl 2d(°)

An =~ 1/ .O^UOO '^d.n'^fi, /IA 1.87 45 7 1 2 n 48.53

1 .85 74 1 1 9

- 1 4 9.00

1 .85 32 9 2 7 -2 49.12

1 .84 98 7 1 8 2 49.22

1 .84 83 2 2 a -4 4 9.26

1 .84 3 3 3 5 0 4 9.40

1 .6356 2 1 7 -3 49.5 4 1.3384 18 2 1 -4 49.54

1 .3325 4 2 e 0 49.7 1

1 .83 14 6 3 4 -2 49.7 4

1 A ? af, 1 • 0

c I 3 4 9.94

1 .8203 i 3 2 50.0 7

1 .8096 1 2 2 -4 50.38

1 .7952 3 0 tj 50.7 9

1 .79 24 7 3 2 2 50.90

1 . / D 4b 7 c.y 3

- 1 51.76

1 .76 41 1 1 J 51.78

1 .76 10 5 1

tj 51.8 8

1 .75 36 5 2 71 7 52.1 1

1 . 74 99 7 3 5 -2 52.2 3

1i 3 3 2 52,27

1 . 73 55 2 0 3 3 52.70

1 .71 59 2 1 1

Q 53.35

1 . 70 33 2 0 5 14 53.7 7

1 .6882 1 1 5 4 54 .30

1 ,5868 3 2 3 0 54 .3 4

1 .67 27 2 2 9 -1 64 .84

1 .66 49 2 2 0 14 55 .1 2

1 .66 37 6 3 g -2 55.16

1 .65 77 1 2 1 4 55 .38

1 . 0 ^ J 0 1 3 7 Q 56.8 9

1 .6365 1 2 7 ti 55.1 5

1 .62 16 3 4 Q

- \ 56.72

1 .ol4£ 1 4

11 _ 11 56 .9 8 1.6101 2 0 7 57.1 6

1.59 68 2 C. -q _ 0 tiV f, ft

1 .59 52 2 4

7 1 57.74

1 .5882 0

1 1 1 11i 56.0 3

1 . 58 74 1 1 q - ? 56.05

1 . 58 4C 1 3 1 -4 56.19

1 .5766 3 7 -2 58.5 0

1 .56 95 1 1

0 58.78

1 .56 41 4 3 -1 59.00

1 .55 90 2 1

0 59.2 2

1 . 55 74 3 6 2 59.2 9

1 .55 35 4 0 1 59.4 5

1 .54 77 4 1 1 59.70

1 .5307 2 2 -5 60.4 3

1 .5304 4 2 1 60.4 4

1 .51 95 0 8 4 60.32
Sodium Hydrogen Silicate Tetrafiydrate, Na.H.SiO -4^ 0 (triclinic)

Structure

Triclinic, PI (2), Z=2 [Jost and Hilmer,

1966]

Lattice parameters

a=7.96, b=9.61, c=6.67 A a=70.1°, 3=104.3°, Y=122.5° [ibid.]

Scattering factors

Na""^ , Si° , 0"^ [3 .3 .lA]

Thermal parameters

Isotropic [Jost and Hilmer, 1966]

Density

(calculated) 1.74 7 g/cm^

Scale factor

0.3 695 X 10*

Additional patterns

1. PDF card 2-0465 [Michigan Alkali Co.,

Wyandotte, Michigan]

2. PDF card 3-043 2 [Dow Chemical Co., Midland, Michigan]

3 . PDF card 19-1241 [Jamieson and Dent

Glasser, 1966]

Reference

Jamieson, P. B. and L.S. Dent Glasser (1966)

Sodium silicate hydrates. I. Crystallographic data. Acta Cryst . 20, 373-376.

Jost,K,-H. and W, Hilmer (1966) . Die Struktur von NasHa Si04 •4HaO, Acta Cryst. 21,

583-589.

Calculated Pattern (Peak heights)

d (A) I hkl

9 / ' 1 ^ff ) A = 1. 54056 A

0 1 0 1 1 . 2 0 7.13 lo -1 1 0

1 ti Ti i £i • H U O . O V

1 o 1 C 0

' c; O . i J 1 u 0 0 1 1 *+ • J. 0

C, c Li 3 . Cj n 4 1 -1 1 1 X O • D U

5.63 2 -J 0 1 1 15. 7^

4- . 76 -1 0 1 i 0 . DC. H . ^ 7 it u -1 2 0 19.74

1 7 -1 1 19.94

a 1 7 cl U 1 1 0 21.30

'+ . 1 C 1 -1 1 21.66

O . c. 0 2 0 22 . 66

1 u -2 1 0 23.12

0 2 X 23.52

£l "J 2 1 24 . 4b

3.3 5 u3 2 0 Q + 26.62

O • tL f Do -1 1 2 27 . 26

0*1'1 7 1 ~2 1 28.16

- 1 1 28.56

J -1 2 2 +

3.05 5 -2 0 1 29.22

3.03 30 -2 3 1 ^ • H H 2 . *s9u 26 0 -2 1 + 2 . u 5 b

n u X • 0 u 2 . 6 u 1

3

~2 2 2 0 X • H r

2.ftl7 32 C 2 2 + 31.74

2 . 7Uo 30 2 -2 1 >J ^ . D C 2.731 54- 1 2 1 + 7fi 2 . 679 4 n — 2^ 2.664 19 0 3 1 2.639 10 2 1 0 33.94

2 . 62i 1 -3 2 1 34.1b

<; . fc U Q 1 1 > + 34 .34

O ^ ~? ~7

]_ -1 2 34 . 76

2.563 I. -3 2 0 34 • 9b

2.502 -3 0 1 35 . 86

2 . 6 y 24 — 3 1 1 36 . 3d

2.452 1 2 1 1 36 . 62

2 • 'J 0 7 6

111X 37 . 32

2.^+05 6 -1 - X 2

2.316 3 2 1 38. 8b

2.29^ _ X 2 39.24

2.272 3 -3 3 2 39.64

2.230 12 1 2 40.42

2.225 11 _ 5 4 2 40.50

2.202 11 -3 1 + UO .96

2.197 13 cl 0 2 + 41.04

2. lei 0 3 -2 1 41 .36

2.155 7 -3 0 1 41.66

2. 136 12 -3 1 2 42.24

163
Sodium Hydrogen Silicate Tetrahydrate, Na H SiO 0 (triclinic) - continued

Calculated Pattern (Peak heights)

0 d (A) /

AX —- 7 Cyf/ICA J 7 .a4t/oo ^ 2.115 3 2 3 + 42.72

2 . 064 7 2 2 0 + 43,33

2.071 2 0 2 3 43.60

2 . 0 5 J — ^ 3 3 + 44 .08

2.052 2 -2 2 44.10

2.037 o -1 0 3 + 44.44

? . U 2 0 X H _3 X

1 +^

1 . 99 Dt; -1

1 . 9601 (J 14 0 46.26

1 . 9S53 7 — ]^ -2 2 46.40

1 .93UC: 3 1 1 3 + 47.04

1 . 9 2 ^ L- — £4. nu U.7 ?U

1 . 9 1 m -4 j[ 47 . 46

1 . 9 0 9 -J 7 flU +' U 7 R M

1 . G975 1 1) 0 -1 3 + 47 .90

1 .8931 li 3 3 46.02

1 . e £. 7 9 1

-2 u 3 + 48.16

1 • ?^ "7 c 9 —4 14 1 + 48.36

1 . '37 lb 1 0 — 14 3 2 + 48 .60

1 . e.4c

\ -1 3

1.5 304 1 C 3 49.60

1 . o2 ci b

-~6 c 2

1 • t226 1

-1 i+ 3 + 50 .00

1 . 0 3 a — p nU +' 0 U • 3 u

1 . 793£. 1U1 — "A

-J c. 0 u • 00

1.75o4 b 0 51 .9b

1 7Sfi - X . / -> U i- U d. 4 — 1

uJ 0 52 • 90

b c

2J DO • bid 2 X

1X Q (

Do • T?4

1 .6944 b 1 2 54.08

X . O J / 3 1 ^ DH . Oo

1 . 67 1 U ? D H • " U

X • ' J U U -J 3 i.

/I D D • U D

1 • 6567 5 55.34

1 .6&oU 3 3 ~3 C 55.44

1 . 6499 7 -4 Q X1 +^ J J • DO

1 . 6391 2

:^ 1 t4 JO . u 0

1 . 6346 _ 1X 0 + 3D r>o

• ili. 1.6311 4 c 3 (4. 3D . OD

1 . 6242 1 5 1 2 56 . 62

1.61db 4 -2 -1 3 + 56.84

1 .6153 4 0 1 4 + 57.04

1 . 5696 3 -5 3 1 57.96

1 • 3863 -1 5 3 + 56. 10 1.5830 D 4 0 1 + 56.20

1 .b609 7 -3 6 2 58.32

1.5710 2 3 2 + 58.72

1.5616 2 -2 6 2 59.10

1 . 55bo 1 -4 5 3 59.36

164

Calculated Pattern (Integrated)

d (A) / zec)

\" = x1 .-j't'tyjo '^dO'^fi "XA

7 . 4 2 0 1 0 11 .28

7.14 16 -1 1 0 12.39

6 . 69 3Q 1 0 0 13.22

D.2b 100 0 0 1 14. 16

5 . 06 42 -1 1 J_ 15.59

5.51 22 0 1 1 15.71

H . 76 5 -1 0 1 16.61

4 . 49 22 -1 0 19. 73

4 . 4b 18 -1 2 1 19.93

4.17 22 1 1 0 21.30

4. IJ 61 1 -1 1 21.65

3.9 2 48 0 2 Q 22 . 67

3 . 34 1

-2 Q 23 . 12

3 . 7a 35 0 2 1 23.51

3.65 I -2 1 1 24 . 38

3.64 24 -2 2 1 24.47

3.61 3 1 1 1 24 . b3

3.35 74 2 0 0 26 . 62

3.34 -1 -1 1 26 . 67

3 . 27 70 -1 1 2 27 . 25

3.17 79 1 -2 1 26.15

3.12 1 -1 3 1 28. 56

3.12 1 -1 2 2 28. 57

3.05 5 -2 Q 1 29.21

3.03 38 -2 3 1 29 . 43

2.997 17 2 -1 1 29.79

2 . 99b i.1 A0 Q -2 1 29 .30

2 . 603 p u 31.??

. c) 0 J Q p u

1X 0 X . J u 2.840 1 R 1 " -2 2 pd 31 . 47

2.b24 1 1 2 0 31 .65

c. • 0 ± <1 LL 1 nU p ^1.7^

2.746 D D p _ p X 3 c. . 0 0

1 T X 0 _ pc.

1X pc. ^? 7^^ 2 . 731 D / \ p X1 32 . 76

2.679 4 0 -1 2 33.43

? 4 0 3 1 33 . o2

2.639 X1 cp Q 33. 94

2v6'2l 7 -3 2 34 . 16

2.613 1X 0 3 0 34 . 29

2.611 5 -2 3 2 34.32

2 . bu9 6 1 1 2 34.35

2.578 2 1 -1 2 34.77

2 . 562 1 -3 2 0 34.99

2.503 2 -3 3 1 35.85

2.469 32 -3 1 1 36.35

2.451 1 2 1 1 36.64

2.406 7 1 -3 1 37.31

2.405 5 -1 -1 2 37.37

2.316 4 2 -3 1 38.85
Sodium Hydrogen Silicate Tetrahydrate,

Calculated Pattern (Integrated)

d (A) / hkl

^tf( ) A = 1.54056 A

2.294 13 -3 2 2 39.24

2.272 3 -3 3 2 39.63

2.230 15 1 -2 2 40.41

2.225 6 -2 4 2 40.50

2.202 1 2 -1 2 40.95

2 . 202 10 -3 4 1 40.96

2.199 5 -1 4 0 41.01

2. 197 9 2 0 c 4 i . U D 2. 197 3 -1 1 3 H i . U b 2.163 1 0 -2 2 41 . do

2. 181 7 3 -2 1 41.36

2.157 9 -3 0 1 41 .85

2. 133 16 -3 1 2 4£i . <;4 2.115 3 -2 2 3

/ 1 O "7 1 4c: . / 1 2.113 2 1 3 1

2.105 1 1 3 0 42.93

2. 065 3 -3 4 2 43.36

2. 064 4 2 2 0 43 . 39

2 . 064 4 0 0 3 43.39

2.0M 1 0 2 3 4o . 67

2.053 1

0

-1 3 3 44.07

2.050 2 2 -2 2 44. 13

2.039 3 2 1 2 44.40

2. 0 37 6 -1 0 3 44 . 44

2.026 3 -2 1 3 44.70

2 . 022 4 0 4 1 44.77

2.020 18 3 -3 1 44.83

1.9953 1 -2 -1 2 45.42

1.9597 13 0 4 0 46.29

1 .9556 3 -1 -2 2 46 .39

1 . 9303 4 1 1 3 47.04

1.9284 1 -2 -2 1 47.06

1.9220 2 -4 2 0 4 ( . £:d

1 . 9146 4 2 -4 1

/ 1 "7 / 1 C 4 / . 4 5 1.9119 3 1 3 2 4 ' . 62

1 . 9096 7 3 1 0 47.57

1.3976 19 0 -1 3 47.90

1.8973 5 1 -4 1

* 1 "7 O 1 4 / . 91

1.8948 6 -1 -3 1 47.97

1.8933 9 -3 3 3 46.01

1.6692 4 -3 0 2 46. 12

1.8676 6 -2 4 3 46.17

1 .8801 10 -4 4 1 48.37

1. 3783 3 0 3 3 46.42

1.8718 10 -4 3 2 46.60

1.8716 2 -3 5 1 46.61

1 .84 85 8 1 -1 3 49.25

1 .8366 1 -2 0 3 49.59

1 .3294 1 -3 5 2 49.80

1.6227 11 3 1 1 50.00

SiO, -4^1 0 (triclinic) - continued

Calculated Pattern (Integrated)

d (A) / hkl 2d(")

1 . 3224 1

8

-1 4 3 50.01

1.3131 1 -1 5 1 50 . 26

1.8111 2 ~ 3 4 3 50 . 34

1.3062 19 -2 5 0 50 . 49

1 .8059 15 2 2 2 50 .50

1.30 58 3 3 -1 2 50 .50

1.7930 3 0 -3 C 50.88

1 .7o86 4 -3 5 0 51 .95

1 .7499 4 3 0 2 52.23

1.7294 6 -1 5 0 52.90

1 .7079 8 2 0 3 53.62

1.6987 3 1 4 1 53.93

1 .6941 6 -4 1 2 d4 . 09

1 . 6660 3 2 3 1 54 . 37

1 . 6848 1 2 -1 3 54 . 41

1 .6722 1 0 -2 3 54.86

1.6711 4 -2 5 3 54.89

1 .6697 4 -2 -2 54 . 94

1 .6655 1 -1 2 4 55.10

1 .6590 2 -3 5 3 55. 33

1 . i'-, S fi ? 3 3 -3 55.43

1.6511 4 -4 3 3 55 . 62

1.6496 9 -4 0 1 65.67

1 .6393 2 -1 1 4 5o . 06

1.6357 1 -4 4 3 56. 19

X . O -J u f5 -3 -1 2 5t) . 21

1 .6349 1 -2 2 4 56.22

1 .o307 1 -2 3 4 5b . 3b

1.6244 1 3 1 2 56.61

l.ol92 1 -1 3 4 56.31

1.6134 4 -2 -1 3 56.34

l.bl32 4 0 1 4 d7.04

1.6119 3 -4 5 0

i: "7 D / . 09

1 .5902 3 -5 3 1 6 / . 95

1.5884 1 3 2 1 56 .02

X.JO/-' 1 . S 3 7 5 4 -4 1 56. 05

1 .5666 2 -3 6 1 D8.09

1.5861 3 -1 5 3 56. 1

1

1.5643 3 4 0 1 53 . 18

1 . 5840 2 -2 -3 X 58. 19

1 . 563o 2 2 -4 2 56.21

1.5606 8 -3 6 2 58.32

1.5719 1 -2 1 4 58.69

1.5710 1 2 3 2 5b . 72

1.5ol7 2 -2 6 2 59. 11

1 . 5656 1 -4 5 3 59. 3o

1.5530 2 -3 _ o 1 59.47

1 .5498 1 -1 0 4 59. bO

1.5428 5 -5 4 2 59.91

1.5424 2 -5 3 0 59.92
Sodium Tin Fluoride, NaSn F (tetragonal)

Structure

Tetragonal, P4s/nhc (133), Z=8 [McDonald

et al., 1964]

Lattice parameters

a=9.020±0.003 , c=13 . 686±0 . 003A [ibid.]

Scattering factors

Sn° [3.3.1B]

Na°, F"^ [Berghuis et al., 1955]

Thermal parameters

Isotropic: Sn 1.70; F(l) 2.29; F(2)1.91;

F(3) 2.71; Na(l) 1.92; Na(2) 1.97

Density

(calculated) 4.24g/cm^ [McDonald et al.,

1964]

Scale factor

125.3 X 10*

Additional patterns

1. PDF card 15-619 [Kriegsmann and Kessler,

1962]

2. PDF card 16-796 [Donaldson and O 'Donoghue

1964]

Reference

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

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

L. Veenendahl (1955) . New calculations

of atomic scattering factors, Acta Cryst

8, 478-483.

Donaldson, J.D. and J.D. O 'Donaghue (1964)

Complex tin fluorides, J. Chem. Soc . 1964,

271-280.

Kriegsman, H. and G. Kessler (1962) .Fluorkomplexverbindungen des zwei- und vierwertigen Zinns und die partielle Hydrolyse des SnClF, Z. Anorg. Allgem. Chem.

318, 266-276.

McDonald, R. R. , A.C. Larson, and D.T.Cromer

(1964) . The crystal structure of sodium

pentafluorodistannate (II) , NaSngFg, Acta

."Iryst. 17, 1104-1108.

Calculated Pattern (Peak heights)

a (A/ I1 hkl 20r>

,

A = 1.54056 A

6. 84 r, 0 2 12 .SH

4. 51 "+2 0 a IS 8 4.28 I 0 1 :?n 7 ? 3.474 100 1 2 ^ _i • 0 c 3.422 2 3 'J Q ii

3.138 9 2 0 27 .9b

3. 01 5 5

T 1 4 + 22 .6 0 2.852 1 0 3 1 0 31.34

2. 72 5 15 2 U 4 32.84

2.265 4 1 39.76

2.25 5 3 4 0 0 3S.94

2. 224 1 4 '^ 1 40 .5 2 2.191 5 3 1 4 41.16

2.16 0 1 4 1 1 41.7 8 2. 126 3 3 42.48

2. 06 4 SO 4 1 2 43 .33

2. 03 5 1 - 0 6 44 .4 3 2. 01 7 2 4 2 0 44 .90

1.98 53 1 7 2 1 6 45 .6 6 1.88 27 (4 ^ nu H 46.30

1. 8058 14 3 3 4 50.50

1. 71 08 3 0 0 8 53 .52

1 c'y CO X . by It 5 2 2 bo . b <i

T C G O (1 1 2 0 8 57.56

a0 1 5 56.40

1.5750 5 2 1 8 56 .5 5 1.5715 3 1 4 56 .70

1 « 54 71 3 3 0 7 ? 1.50 74 I 2 2 8 D 1

1 . uH D

1 . 50 34 3 a 0 51 .5 4

1 . 46 71 2 3 1 8 63.34

1.4252 1 6 tL 0 55.36

1.40 94 3 3 4 66.26

1 . 37 96 14 5 4 2 57.88

1 . 37 64 n Q n b8 . 0 6

1 . 35 00 1 5 2 5 o9 .5 8

1 . 33 27 2 3 3 8 73.62

1.3165 2 6 2 4 71.62

1i . c

p Q3

C3 Q3 y 2 1 10

1. 21 93 2 7 2

0 78.3 6

1. 1986 1

c 4 6 79 .9 6 1. 1602 2 4 1 10 83 .20

1. 14 74 1 5 3 6 84 .34

1 . 12 92 1 6 0 8 86 .02

1.1041 2 7 4 2 + 88 .4 a

1 . oese 1 7 2 6 90 .05

1. 0045 2 7 4 6 + 100.1

166
Sodium Tin Fluoride, NaSn F (tetragonaH - continued

Calculated Pattern (Integrated)

d (A)

6. 84

51

t. 28

3. 47 5 1. t22

3. 139

3. 02 2 3. 01 5 ^. 85 2 2. 72 6

^. 5 ^. 25 5 2. 22 5 2. 19 1 2. 16 0

^. 126

2. OSt

2. 03 5 2. 01 7 i. 985:

1. 88 28 1.835S

1. 71 07 1.62 59

1. 59 95

1. 57 89

1. 5750

1. 57 n

1. 69

1. 5375

1. 50 33 1.46 71

1. 'H 92

1. 4262

1.4095

1. 37 98

1. 37 63

1 . 35 01

1 . 33 28

1. 31 64

1 . 2360

1. 21 92

1 . 19 85

1. 17 4S

1. 16 03

1. 14 74 1. 1293

1.1041

1. 1341

1. 08 87

1 40

1

1 00

22

9

15 10

18

59

2

5

1

57

13 21

5 17

462

11

13

4

1

4

3

1

14

5

32

3

hkl

2 2 Q

2 1 3

1 1 4

3 1 2 0 4

2 1 50

4 0 1 3 1 14 4 1 1

3 3 n

4 1 2 0 6

4 2 Q

<i 1 5

4 0 4

3 3 4

0 8

5 2 2

I 0 8

4 1 5 2 1 6

1 4 5 3 0

2 2 8

6 U 0

3 1 8

6 1 2

s 2 0

5 3 4

5 4 2

b 0 4 5 2 6

3 3 8 6 2 4

2 1 10

7 2 2

4 6

6 4 4 4 1 10

5, 3 8

6 0 8

8 1 2

7 4 2

7 2 6

o A = 1.54056 A

12 .9 3 19 .6 7 2G .7 2 25 .6 1 26 .0 2

27 .9 5 23 .5 3 29 .5 0 31 .3 3 32 .8 3

39 .7 5 39 .9 5 40.5 1 41.17

41.7 8

42.4 8 43 .3 9 44.4 7 44 .90

45.5 5

48 .3 0 53 .5 0 53 .52

56 .5 2 57 .5 8

58 .4 0 53 .5 6 56 .7 1 59 .7 3 61 .4 5

61.5 5 63 .3 4 54 .2 1 65 .3 8 68 .2 5

67 .8 7 58 .06

69 .5 3 7G .6 1 71 .6 3

72 .3 3 78.3 7 79 .9 8 81 .9 4 33 .1 9

84 .34

36 .02 . 38 .4 7 36 .4 7

•SO .06

Calculated Pattern (Integrated)

d (A) / hkl 2d(')

A -- 1 .'riir,!-, A

1. 07 08 1 e u 'J 32 .0

1. 05 93 1 5 2 10 93 .2 4 1. 00 50 1 : 3 12 130.07

1. 00 45 2 7 4 6 1 30 . i 4 1. 00 4: 1 t 1 6 1 3J . 1 4

167
d-Tartaric Acid, C H 0^ (monoclinic^

4 6 6

Structure

Monoclinic, P2i (4), Z=2, [Okaya and

Stemple, 1966]

Lattice parameters

a=7 .715±0.003, b=6 . 004±0 , 003

,

c=6.231±0,003A, 3=100. 1±0.1° [ibid.]

Scattering factors

H° , C° , 0° [3 .3 .lA]

Thermal parameters

Anisotropic for oxygen and carbon, isotropic for hydrogen. Table 1 (b)[Okaya and

Stemple, 1966]

Atomic positions

Table l(a)[ibid,]

Density

(calculated) 1.754 g/cm^

Scale factor

0.417 5 X 10* •

Additional patterns

1. PDF card 4-0333 [Inst. Phys . Univ. College, Cardiff, Wales] . This card may

represent a different polymorph.

Reference

Okaya, H. and N.R. Stemple (1966). Refinement of the structure of d-tartaric acid

by x-ray and neutron diffraction. Acta

Cryst. 21, 237-243.

Calculated Pattern (Peak heights)

d (A) / hkl 26(1 „ A = 1.54056 A

7.63 13 1 0 0 11 .64

5. 2t 7

' -1 0 1 16 .90

4. 71 20 1 1 0 18 .8 2 4. 41 18 1 0 1 20 .1 2 4.29 1 00 0 1 1 20 .6 8

3. 95 18 -1 1 1 22. 5 0

3. 80 4 2 0 Q 23 .4 0 3. 55 26 1 1 1 25 .0 4 3.209 5 2 1 0 27 .7 8 3. 066 15 0 0 2 29 .1 0

3. 03 3 5 -2 1 1 + 29 .4 2 3. 00 2 36 0 2 0 + 29 .7 4 2. 791 24 1 2 0 32 .0 4

Calculated Pattern (Peak heights)

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

2. 73 1 2 0 1 2 32 .7 6 2. 70 9 1 -

1 2 33.0 4

2. 696 1 0 2 1 33 .20

2. 685 7 1 0 2 33.34

2. 60 5 2 -1 2 1 34 .4 0 2.532 8 3 0 Q 35 .4 2 2.499 24 -3 0 1 35 .9 0

2. 482 11 1 2 1 36.16

2. 45 1 21 1 1 2 36 .6 4 2.403 17 -2 1 2 37 .4 0 2. 355 1 2 2 0 38 .1 8 2. 33 3 2 3 1 0 38 .5 6

2. 338 7 -3 1 1 39 -00

2.283 1 -2 2 1 39 .4 4 2.14 6 1 -3 0 2 42 .08

2.12 2 14 2 2 1 42.5 6 2. 06 8 2 -1 0 3 + 43 .7 4

2. 02 1 3 -3 1 2 44 .82

1. 9746 2 -2 2 2 45 .9 2

1 . 94 90 2 -2 Q 3 46 .5 6 1. 93 56 3 2 0 46 .9 0

1. 92 09 5 _ 3 2

1 47.28

1 . 90 28 3 0 3 1 47 .7 6

1. 8696 -1 3 1 48 .66

1. 85 32 ~2 2 3 49.12

1 . 82 13 -4 1 + 50.0 4

1 . 80 58 1 1 3 50 .5 0

1. 7769 1 2 2 2 51 .38

1. 7705 2 3 0 51 .58

1. 7584 \ -4 0 2 51 .9 6 1. 726S 1 3 1 2 52.98

1 . 68 97 1 0 2 3 54 .2 4

1 . 662b 4 1 1 55 .20

1 . 60 4 5 4 2 0 57 . 3 8

1 . 60CS } 1 2 3 57 .52

1 . 5908 I -2 3 2 57 .92

1 . 5701 3 3 0 58 .76

I 56 23 1 -3 3 1 59 .08

1.5457 3 2 2 59 .7 8

1 . 53 36 U J 4 60 . 3 0

1 .50 08

; 0 4 0 61 .761 . 4827 3 3 1 62 .60

1.4725 1 4 0 63.08

1. 3821 -1 2 4 67 .7 4 1. 3803 -2 4 1 67.84

1. 31 02 2 1 4 72 .02

1 . 3048 -5 1 3 72.36

1 . 28 74 2 3 3 73 .50

1.2853 0 1 73 .6 4
d-Tartaric Acid, CKO^ (monoclinic) - continued

4 b g

Calculated Pattern (Integrated)

o d (A) 1 hkl

X = 1.54056 1

7.60 11 1 0 0 11.51

S.Z^ 6 -1 0 1 16.90

<» .71 20 1 1 a 1 d • 8 2 4. 11 1 7 1 0 1 23. 1 2 100 0 1 1 20. 5 8

3.95 18 -1 1 1 22.50

3.80 1 2 0 3 23.10

3. 55 2 1 1 1 1

•J c n li £ D • J H 3.21Q 6 2 1 3

O "7 7 T 3.05 7 1

7

0 0 2 £ ^ • J 3

3.035 1 -1 0 2 29. 11

3.035 1 -2 1 1 29.1 1 3.002 7 C 5 D 0 2 3 9 ^ 7 U

3 . 002 1 2 0 1 0 ^ 7 (1 2.792 2 6 1 2 3 J ^ « J 3

2.731 3 0 1 2 32.76

2.709 1 -1 1 2 33.35

2.636 1 0 2 1 2.685 5 1 0 2 2. 68 5 2 2 1 1 7 7 7 ti J 5 . 5 H

2.605 2 -1 2 1 31*. 2.532 9 3 0 3 3S.4 2 2.500 23 -3 0 1 2.481 1 2 1 2 1 3 6.1/

2.'»51 26 1 1 2 35.53

2.102 20 -2 1 2 37.10:

2.355 1 2 2 3 38.18

2.333 2 3 1 3

7 0 C C 2. 308 8 -3 1 1 J o . y 3 2.28 3 1 -2 2 1 7 O !! 7

2.1(t6 1 -3 0 2 *42.37 2.123 6 2 2 1 '2.55

2.070 1 2 1 2 U 7 7 n 2.053 2 -1 0 3 a 7 7 2.021 1 -3 1 2 H H . 0 1

1.9716 2 -2 2 2 15.92

1.9!»87 2 -2 0 3 16. 57

1 .9355 3 Q 1 3 ^r b . 3 U

1 .9351 3 3 2 3 Ift L d 3 1 1.9211 6 -3 2 1 **7. ? 8

1.9025 3 0 3 1

li 7 7 C 1.8597 -1 3 1 IB. 56

1.85 36 -2 1 3 19.1 1

1 .8224 1 3 1 53.31

1.8211 -1 1 1 50.35

1 .8053 1 1 3 50.5 1 1.7769 2 2 2 51.38

1.7705 2 3 3 51.58

1.7581 -1 0 2 51.96

1 .7272 3 1 2 52.97

A

Calculated Pattern (Integrated)

d (A) I hkl

A = 1.51056 A

1 .6900 0 2 3 51 . 2 3 1.6525 1 1 1 55 . 2 0 1.6316 -2 2 3 56. 2 3

1 .6013 1 1 2 3 57. 3 7

1 .6012 1 2 3 57. i 1 1.5907 -2 3 2 57. 9 2

1 .5703 3 3 0 58 • 7 6

1 .5521 -3 3 1 59. 3 8

1 . 55 712 1 -1 0 1 59, 29

1.5159 3 2 2 59. 77

1.533S 0 0 1 60 .30

1 .5073 -1 1 1 61 . ^ 6 1.5010 0 1 3 61 .75

"1 /I 0 O Q

1 . *4 o o 3 3 1 62 . 5 0 1.1725 1 1 0 53 .38

1.15 35 -3 3 2 53 .5 1

1 .1209 1 1 1 65 .65

1.3823 -1 2 1 67 .7 3

1 . 3305 -2 1 1 67 .33

1 .3103 2 1 1 72 .3 1 1.3018 -5 1 3 72 .36

1.2871 2 3 3 73 .50

1 .23 52 -6 0 1 73 .6 5

169
Zinc Glutamate Dihydrate,

Structure

Orthorhombic, P2i 2i 2i (19), Z=4, [Gramaccioli, 1966]

Lattice parameters

a=11.190, b=10.463, c=7,220A [ibid.]

Scattering factors

C° , N°, H°, [3.3.1A]

Zn° [3.3.1A], corrected for the real

part of the dispersion effect [3.3.2B]

Thermal parameters

Isotropic: Zn 1.93; C(l) 1.94; C(2)l,95;

C(3) 2.19; C(4) 2.68; C(5) 2,35; N 2.20;

0(1) 2.33; 0(2) 2.25; 0(3) 2.61;

0(4) 2.88; 0(5) 3.08; 0(6) 2,86; H(l)

through H(ll) as given by Gramaccioli

[1966].

Density

(calculated) 1.937 g/cm^ [Gramaccioli, 1966]

Scale factor

3.869 X 10*

Reference

Gramaccioli, C .M. (1966) . The crystal structure of zinc glutamate dihydrate, Acta

Cryst. 21, 600-605.

H^NO^-ZH^O (orthorhombic)

Calculated Pattern (Peak heights)

W /A \ a (A) T1 hkl

X = 1.54056 A

7. 1 1 0 11.5 6 5. 94 32 n 1 1 14.90

5.59 uH c;c

-5 c 0 15 .8 4 5.25 10 0 i 1 1 + lb .& 8 4.93 •5 1 0 17.96

4.23 4 8 n

2 1 20 .9 6 4. 07 74 2 1 1 21.80

3 . 9& fc 7 1 2 1 2^: . 4 2

3. 82 2 2 0 23.2 6 3.61 2 G 2 24.54

i. 43 S 21 1 0 2 25 .92

3.378 2 2 2 1 26 .35

3.329 i( 3 n 25.76

3.314 7 0 1 26.68

3.264 7 \ 1 2 27.30

3. 160 6 3 1 1 26 .22

3.14 0 7 n 3 1 26 .4 0 3. 03 8 1 8 3 2 0 29.38

3.023 2 3 1 3 1 29 .5 2 2.970 J 2 2 30 .0 b

2. 96 3 7 2 3 0 3J .1 4 2.914 1 2 1 ? 30 .5 6 2.872 1 7 1 2 2 31 .1 2 2.798 4 4 0 0 + 31 .36

2.738 2 2 3 1 32 .6 3

2. 70 3 8 4 1 0 33 .1 2 ?. 62 4 4 2 2 34 .1 4

4 4 0 34 .24

G H 0 1 34 .3 6

C.? m ^^ Q^ ^D 7 7 J 2 34 .5 4

2. 51 7 e 7

1 2 35 .6 4 2. 509 10 n 3 2 35 .7 6 2.466 3 36.40

2.450 7 4 1 36.50

2.44 8 ] 1 y 35.66

2.403 15 1 4 1 * 37 .4 0 2. 370 1 2 4 0 37.9 4 2.346 1 3 36.34

C . J J *T 4 2 1 36 .5 4

c . J c ^

1 1 1 1 3 2 2 38.72

9 9 Q c; 1 7 1 f 1 1 3 39 .2 2 2. 290 22 2 3 2 33 .3 2 2.25 1 c <: 4 1 40 .02

2. 21 1 2 2 0 3 43 .7 3 2. 16 3 8 u 1 2 + 41.7 2 2.14 6 9 1 2 3 42.0 6 2.13 8 8 5 0 1 42.24

2.118 2 4 2 42.6 5 2. 03 4 S

t; 1 1 43.15

2. 089 5 4 3 1 43.2 0

170
Zinc Glutamate Dihydrate, ZnC.H,

5 7

Calculated Pattern (Peak heights)

d (A) I hkl 2dr) o A = 1.54056 A

2. 08 1 7 1 4 2 + 43 .4 4 2.057 B

1 5 0 43 .9 3 2 . 05 3 7

3 4 1 44 .0 8 ^ . Q3 7 g

4 2 2 44 .4 4

2 . 02 2 2

7 0 3 44 .7 8

2. 009 3 5 1 45 .08

1 . 9853 4 3 1 3 45 .6 6

1 . 98 03 7 2 4 2 + 45 .76

1 Q n 7 n 1 S 3 2 47 .7 8

1 . o 3 1 n 5 1 46 .0 6

1.8864 G 3 2 3 48 .20

1.8711 10 5 1 2 46 .6 2

1 p F. f» ft 7 4 3 2 + 4b .7 4

i, . C 4 O ^ I 4 4 1 49 .30

i • C 4 ^ L; 3 4 2 49 .4 4

1. 83 64 s

6 1 0 49 • 63

i . 82 33 7 5 3 1 + 49 .98

1.31 04 c

D 3 5 2 50 .36

1 « n u 1 . o U D o b 0 1 + 50 .5 0

1 • 7 9 71 c. 4 1 J 53 .7 5

1 . 78 73 7 1 5 2 51 .36

1 . 7795 3 6 1 1 51 .30

1. 75 92 3

3 5 1 + 51 .6 2

1 . 75 65 1 1 4 52 .0 2

1 7 u

"3 7 3 3 3 + 52 .2 4

1 . 74 4 'J 2 0 6 0 52 .4 2 1.7227 3 5 2 53 .12

7

J 3 4 53 .2 8

1 • / J ob 0 2 4 + 53 .6 6

1 7n n P c. 5 4 0 53 .6 6

1.6949 2

2 1 4 54 .0 6

1. 588G 4

4 4 2 + 54 .2 6

X . b f b 0

1 5 1 + 54 .72

1 c c 1± C

i. • fc' b H o c 2 & 0 55 .12

1 c 7 a 1 • b 5 J 1 y 0 3 56 .3 6

1. 63 22 4

2 2 4 + 55 . 3 2 1.62 85 3

3 5 2 56 .4 6

1 r T £^ u 1 . O 1 D4 4

^ 3 56 .92

i . bU ^3 6 3 1 57 . 4 2

7 3 4 3 57 .5 6

1.5868 1 3 4 58 .08

1. 5794 3 b 2 2 56 .38

1 . 56 36 '> 5 2 3 + 59 .02

1 . 56 04 7 7 0 1 59 .1 6 1. 5552 2

1 6 2 59 .3tt

1. 5514 o 3 2 4 59 .54

1 . 54 34 1 3 6 1 59 .8 S 1. 5286 1 5 5 0 6G .52

1. SI 19 1 2 6 2 61 .26

1 . 5006 2 4 1 4 61 .7b

•2H 0 (orthorhombic) - continued

Calculated Pattern (Integrated)

d (A) I

A = 1.54056 A

7. 64 5l 1 1 3 11 .5 7 5. 94 3? 0 1 1 14.33

5. 59 bO ^ 3 0 15 .0 3 5. 25 1 30 1 1 16.8 8 5. 23 22 0 2 3 16.9 3

4. 93 Zj O 2 1 0 17 .3 0 4. 24 54 0 2 1 20.3 5 4.07 34 1 1 21 .8 0

3. 36 1 00 1 2 1 22 .4 2 3. 82 2 2 2 0 23 .26

3. 61 2 n u £ 24 .6 4

3. 43 6 25 1 0 2 25 .3 1 3. 37 7 3 2 1 26 .2 7

3 . 33 C 3 1 3 3 26 .7 5

3 . 31 4 18 7 0 1 26 .8 3

3. 254 8 1 1 2 27 .30

3.15 9 7

V 1 1 2&.2<i

3.140 8 3 1 28 .4 a

3. 03 7 il 3 2 0 29 .3 8

3 . 32 4 ^5 1 3 1 29 .5 2

2. 97 1 12 0 2 2 33 .0 5 2. 96 a 4 2 3 0 30 .1 7 2. 91 3 1 2 1 2 30 .6 6 2.872 15 1 2 2 31.12

2.79 3 2

7 2 1 31.9 4

2. 797 3 4 G 0 31 7 2. 73 3 2 2 3 1 32 .6 7 2.733 1 3 4 1 0 33 .1 2

. 6^ 4

c 2 34 .1 4

7 Air. 1 3 34 .2 5

d. 63 9 11 ^ C 1 34 .3 5 ?. 59 4 8 3 3 2 34 .5 5

L.J" • ^^\X AO 7 3 1 2 35 .6 3

«L • D J O 1 2 c 3 2 35 .7 7

c.9 • ii^ ^ O 71 X !; ^ 0 36 .3 3

^.45 9 4 it 4 1 3o .5 1 2.44 6 1 i 3 i. 36 .6 9

(1 • 4 u ^ ^ 3 3 I 37.4 3

C * \J c. 1

S

1 14 I 37.4 1

C. • J f u

(4 3 27.9 4

2. 34 5 4 •J 1 3 38.3 5 2. 33 4 3 4 2 1 38.53

:. 32 4 15 7 2 2 36 .7 1 2.226 21 1 1 3 39 .2 1 2. 28 9 23 2 3 2 39 .3 3

2. 25 1 8

•> 4 1 43 .U 1 2. 21 1 3 3 40 .7 8 2. 16 3 6 u 1 2 41.7 1 2.16 3

c 2 1 3 41.7 2 2. 14 8 1? 1 2 3 42 .3 7
Zinc Glutamate Dihydrate, ZnC^H^NO^ -ZH^O (orthorhombic) - continuedCalculated Pattern (Integrated)

d (A) / 0 X = 1.54056 A

2.13 8 8 5 1 42.2 4

. 1 1 3 2

Jc H 0 D J

,i . 09 4 8 1 1 43.15

2. 08 9 2 3 1 4 3.23

2. 08 1 7 3 3 2 43.4 4

2.081 6 1 4 2 43.4 5 2.058 c 5 nu uH J^ . ^73 f 2. 05 7 8 1 5 g 4 3.36

2. 05 3 5 3 4 1 44 .0 7 2. 03 7 10 4 2 2 44.4 4

2. 03 6 1 2 3 44 ,4 5 2 . 02 2 2 3 0 3 44.78

2. 01 a 5 5 1 45 .0 7 1. 98 55 5 3 1 3 45 .6 5

1 . 98 Od 5 2 4 2 45.7 7

1. 98 08 1 Q 3 3 45 .7 7

1 . 97 38 2 2 1 4 5.62

1. 97 32 3 1 5 1 45 .6 3

1 . 90 21 2 a 2 47 .7 8

1 . 89 15 6 5 1 48 .0 6

1. 88 62 5 3 2 3 4i3 .2 0

1 . 87 15 1

!j 1 2 48 .5 1 1. 86 75 2 4 3 2 48.7 2 1. 86 73 1 ^ 3 3 48.7 3

1 . 84 71 1 4 4 1 49 .2 9

1. 84 Id -> 4 2 49.4 4

1 . 83 ol 8 6 1 0 49.6 1 1. 82 5:. 2 5 0 4 9 . £i 3 1. 82 44 6 4 n

3 49 .a 5

1 . 82 26 6 5 3 1 50 .0 0

1 . 81 04 7 0 5 2 50 .3 6

1 . 80 57 1 5 0 1 50 .5 0

1 . 80 50 1 Q Q 4 50 .5 2 1. 79 7i 2 4 1 3 53.7 5

1 . 78 72 4 1 5 2 51.0 6

1 . 77 94 3 D 1 1 51.30

1 . 77 1

1 4 3 51 b 1. 76 94 4 3 5 1 51 .6 1 1. 75 67 1 1 4 .0 1 1. 74 94 2 -> 3 52 .2 5

1. 74 93 2 1 4 3 52 .2 5

1 . 74 38 2 0 6 0 52 .4 3 1. 72 27 1 4 2 3 53.. 1 2

1 . 72 25 4 2 5 2 53 .1 3 1. 71 78 2 2 0 4 53.2 a

1. 70 69 1 2 1 53 .6 5 1. 7363 2 0 2 4 53 .6 7

1 . 70 05 2 5 4 0 53 .8 7 1. 6951 2 2 1 4 54 .0 5 1. 6867 4 4 4 2 54 .2 8

Calculated Pattern (Integrated)

d (A) / 2d(°)

A = 1.54056 A

1. 68 85 2 4 3 54 .2 8 1.68 68 1 1 2 4 54,34

1. 67 6C ? i to 1 54 .7 2 1. 6757 1 4 5 0 54 .7 3 1. 56 4a 3 2 6 0 55 .1 2

1 . 63 89 5 n 3 56 .0 7

L • b J £1 J

n 1I DO • .i 1 . 63 21 4 2 2 4 56 .3 2 1. 62 87 1 3 5 2 5b .4 5 1.61 66 3 4 3 3 56 .9 1

1 . 60 3i 7 6 3 1 57 .4 2

1 . 5 9 9 J 3 4 3 57.56

1 . 53 bd 8 4 5c; . Q 6

1 . 57 9d 4 2 2 58 .3 7 1. 56 39 1

c; 2 3 o3 .0 1

i • 56 3b 1 1 5 59 .0 3 1. 56 03 3 7 0 1 59 .1 5 1. 55 5G 3 1 6 2 59 .3 9

1 . 55 lb 2 4 59 .5 3

1 . 54 32 2 5 1 59 .8 9

1 . 52 85 1 5 5 0 60 .5 2

1 c 1 1 - i » Dl 10 1 b 2 CI y

' 0 1 • 0

1 . 50 10 _t 4 1 4 61 .7 5 1. 49 56 1 7 2 1 62 .0 0

1. 4 9 54 2 5 5 1 62 .0 1

i. . 43 33 1 3 3 62.5 7 1.4799 1 4 6

n be » 1 5

1 . 47 2i, 3 3 4 63 .0 7

1 . 45 42 2 3 5 5 53 .9 7 1.45 13 3 1 7 1 64 .1 1

1. 44 97 1 4 6 1 64 .1 9

1 . 44 76 2 7 1 2 64.30

1 . 44 72 1 3 6 64 .3 1

1 . 43 04 1 0 1 5 63.16

1. 42 46 1 7 3 1 65.4b

1 . 41 89 1 5 2 3 65 .7 6 1.4160 1 2 7 1 55.91

1.4175 2 5 5 2 06 . i 6

1 . 39 97 4 4 2 56.7b

1. 3864 1 1 0 57 .6 0

1. 38 02 2 3 4 4 57 .6 5

1 . 35 92 1 2 b 3 63.4 7

1 . 36 71 1 c 5 1 58 .5 9

1. 35 4-: 2 7 4 0 58 .7 6

1. 35 79 1 b 3 3 SJ .1 2

1.35 69 1 5 2 4 59.13

1 . 35 12 2

c 6 1 69 .5 1 1. 35 OC 2 2 5 69.5 4 1. 33 56 1 3 1 5 7G .4 4 1. 33 16 1 7 0 3 70 .6 9

172
Zinc Wlolybdate, Zn Mo 0„ (hexagonal)

I JO

{jtructure

Hexagonal, PSainc (186), Z=2 [Ansell and

Katz, 1966]

Lattice parameters

a=5.759±0.004, c=9 . 903 ±0 . 005A [ibid.]

Scattering factors

0"^ [3.3.1A]; Zn"""^ and Mo""* [Thomas and

Umeda 1957] , corrected for the real part

of the anomalous dispersion [Dauben and

Templeton, 1955]

Thermal parameters

Isotropic [Ansell and Katz, 1966]

Density

(calculated) 6.3 81 g/cm^

Scale factor

4.920 X 10*

Additional patterns

1. PDF card 16-663 [Donohue and Katz, 1964]

Reference

Ansell, G.B. and L. Katz (1966). A refinement of the crystal structure of zinc

molybdenum (IV) oxide, ZngMoaOg , Acta

Cryst. 21, 482-485.

Dauben, C.H. and D.H. Templeton (1955). A

table of dispersion corrections for x- ray scattering of atoms. Acta Cryst. 8,

841-842.

Donohue, P.C. and L. Katz (1964). A lithium-scandium-molybdenum (IV) oxide. Nature 201, 180-181.

Thomas, L. H. and K, Umeda (1957). Atomic

scattering factors calculated from the

TFD atomic model, J .Chem.Phys . 26, 293-303

.

Calculated Pattern (Peak heights)

a (/if 1 hkl 200

A = 1.54050

4. 95 78 0 0 2 17.30

45 18 1 0 1 19.3 2

J m J 1 i UU 1 0 2

<:y • C 7f ^J 3 1 1 0 31.04

1 T5 111 nU

7J

2. 'ea 85 1 1 2 36 .0 6 2. "475 24 0 0 4 36 .2 6

~> li 1 o <c « 1 1 3 75 2 0 1 37.14

"yi Q c. m cca 1

6

2 0 2 4 0.46

ecu 10 1 0 4 4 0.60

1. 98 94 39 2 0 3 45 .5 6 1.8849 7 2 1 0 48.2 4

1 Q 7 7 C 3 1 1 4 48.44

1 » 85 1 8 1

2

2 1 1 4 9.16

1 . 84 06 2 1 0 49.4 8

1. 7571 21 2 0 4 52 .00

1. 6505 4 0 0 6 55 .6 4

1 C 7 7 n 33 2 1 3 56.14

1 C 7 C o 1

7

3 0 2 5S . 5 2

1 Q C 7 0 1 . Ob 1 c 5 1 c

rb

C Q 0 Q DO . O O

1. 55 03 41 2 0 5 59 .56

1.4999 3 2 1 4 61 .8 0 1.4848 5 3 0 3 62.50

1 . 43 9S ^7> 2 2 0 64 .6 8 1.4320 3 1 1 6 55.0 8

1. 38 25 5 2 2 2 67 .7 2 1. 3793 3

7 0 4 67 .9 0

1 . 3764 5 2 0 6 58.0 6

1 . 36 55 3 2 1 5 58 .6 8

1 . 36 10 4 1 0 7 58.94

1 . 3323 4 3 1 2 70.6 4 1. 2756 2 3 1 3 74 .2 8

1 . ?7 32 3 3 0 5 74.46

1 . 24 57 2 4 0 0 76.32

1 . 24 45 7 2 2 4 75.48

1. 2371 5 4 0 1 + 77 .02

i . 23 04 4 2 c 7 77 .52

1.20 9? 1 4 0 2 7 Q 1 ti / J . 1 4 1.2013 1 1 0 8 7 Q 7

1 . i ( 1 i 2 3 0 6

i . i o b 4

7

J 4 n 3 82 .6 6 1.1441 2 3 2 0 84 .6 4 1.13 71 1 1 1 8 85 .2 8 1.1341 2 3 1 5 85 .56

1.13 16 7 2 1 7 85 .8 0

1.1147 10 3 2 2 + 87 .4 2 1.10 89 1 2 0 8 68 .00

1.0850 3 2 2 6 90 .4 5

1. 0820 3 4 1 1 + 90 .7 8 1. 0774 2 3 C 7 91 .28

173
Zinc Molybdate, Zn,

Calculated Pattern (Peak heights)

/ hkl

\ = 1.54056 A

1.074b 1 1 0 9 91 .58

1 . OB 30 4 4 1 2 92 .8 8 1.06 03 3 3 1 6 93 .1 8 1.0551 6 4 0 5 93 .78

1. 0386 4 3 2 4 95 .74

1 . 03 36 2 4 1 3 96 .3€

X • UU b r 2 0 9 99 .8 4

. 9975 1 5 0 0 101 .10

.9950 1 4 0 6 101 .46

. 9926 3 5 0 1 101 .80

.9903 3 0 0 10 * 102.12

.9891 2 3 1 7 1 02 . 3 0 .95'*8 4 5 G 3 107 .56

. 9539 2 4 1 5 107 .70

.9503 2 2 1 9 108 .3 0

. 9f» 2t 1 4 2 0 109.64

. 94 03 6 3 2 6 110.00

. 93 8 5 7 2 2 8 1 10 .32

. 9361 4 4 0 7 1 10 .7 4

. 92 52 1 5 0 4 112.72

.92 28 1 3 1 8 113.18

. 92 03 1 2 0 10 1 13 .6 4

. 91 76 1 3 0 9 114 .16

.9063 2 4 2 3 1 16 .40

.8909 2 5 0 5 119.68

. 8896 1 3 2 7 119.96

• 88 09 1 4 2 4 121.96

.8785 1 4 0 8 122.52

.8645 1 5 1 3 126 .00

. 8626 2 4 1 7 126 .50

.8611 1 3 1 9 126 .9 0

. 85 11 7 4 2 5 129.66

. 84 68 3 2 0 11 1 30 .9 2 .8423 1 5 1 4 1 32 .26

. 84 03 5 3 2 8 1 32 .90

.8312 2 6 0 0 135.84

. 82 50 2 4 0 9 1 38 .02

. 81 99 2 it 3 0 1 39 .9 2

. 81 85 1 ^^ 2 6 1 40 .4 8

. 81 71 3 4 3 1 141 .00

.8159 5 2 2 10 > 141 .50

. 81 52 5 5 0 7 141 .78

. 81 39 3 1 0 12 142 .30

.81 24 3 2 1 11 142 .9 4

. 7960 8 5 2 1 * 150.80

.7916 1 3 0 11 153 .32

.7884 5 6 0 4 155 .3 8

. 7873 1 5 1 6 156.12

. 7844 1 4 2 7 158 .24

.78 35 1 2 0 12 158 .94

(hexagonal) - continued

Calculated Pattern (Integrated)

d /A) / hkl

X = 1.54056 A

4.99 4 1 0 17, 77 4.95 68 0 0 2 17. 90

4.45 \ 7 1 0 1 19. 92

3.51 100 1 0 2 25. J 3 2.880 X 1 1 3 31. D3

2.753 39 1 0 3 32. 50

2.494 27 2 G 0 35. 98

2.489 / 0 1 1 2 36. 05

^7 ti7 (i . *t r D 1 9 0 0 4 3d. 25

86 c. n 1 Of* 1 c

A 3 2.227 19 2 0 2 40. 47

2.213 5 1 0 4 40. 55

X . J O JO 4 1 2 0 3 45. 5 5

1 A C\ 1 6 2 1 3 46. 24

1 .87 73 c \ 48. 4 5

1.8518 15 2 1 1 49. 1 6

1 .8408 2 1 0 5 49. 4 7

1 , 75 619 c.9 71 2 0 4 52. ai

1 . 65 06 c 0 0 6 55. 54

1 .6395 X1 7c 3 0 1 56. 34

1.6370 38 2 1 3 56. 1 4

1 .5760 22 3 0 2 58.52

1 . 5669 7 1 0 6 58. 39

1 . 55 06 ^ o 2 0 5 59.56

1 .49 93 H 2 \ 4 61, 81

1.4848 7 3 0 3 62..50

1.4397 34 2 2 0 64.,o9

1.4219 *t 1 1 6 65..08

1 . 38 23 cD 2 2 2 67..72

1 . 38 02 11 3 g il 67 .35

1 .37 63 6 2 0 6 68 .36

1.3655 4 2 1 5 68.68

1 In 1 n 6 1 0 7 68 .34

1 ^ 9 7 6 3 1 2 73.54

1 0 7 Cio i • c. 1 DO 2

7J

11 t 74 .28

I .2734 4 3 0 5 74 5 1.2459 2 4 0 0 76 .3 1

1 7 ^ £j »

1 0 2 2 4 76 .47

X • ^ ^ f 4 0 0 8 76 .96

1 7 7 7 1 6 4 0 1 77 .02

1 .2305 6 2 0 7 77 .5 1 1.2091 1 4 0 2 79 .15

1.2014 2 1 0 8 79 .75

1.1713 3 3 0 6 82 .24

1. 1664 4 4 0 3 82 .56

1.1442 3 3 2 84 .5 3

1 .1372 1 1 1 8 85 .27

1.1341 2 3 1 5 85 .57

1.1315 11 2 1 7 85 .81

1.114e 18 3 2 2 87 .4 1
Zinc Molybdate, Znjo 0 (hexagonah - continued

Calculated Pattern (Integrated)

o d (A)

r/ hkl

A = 1.54056 A

1 .11 35 t « 0 4 87. 5 3

1 .1D8B 2 2 0 a 88. 3 1

1 . OB 50 5 2 2 6 93. 46

1 . OB 18 H t 1 1 90. 30

1 .OB 11 1 T

<: 3 90 . 8 8

1.07 7'» 3 3 0 7 91. 28

1.07<45 1 1 0 9 91

.

59

1 . Oo 30 6 4 1 2 92. 68

1 .0602 2 3 1 6 93. 20

1.05 52 1 0 0 5 9 3. 7 7

1 .0385 7 3 2 4 95, 74

1 .0335 3 U 1 3 96. 36

1 .0067 7 2 0 9 99. 94

.9975 2 5 0 0 1 01 . 1 1 .99*t9 2 "» 0 6 1 01 . 4 7

.'99 29 2 3 0 8 101. 76

.9925 4 5 0 1 101. SI .9907 2 3 2 5 1 02. 06

.9903 2 0 0 13 102. 1 2 .9890 2 3 1 7 102. 3 0

.959B 1 3 3 a 106. 74

.95»»6 9 5 0 3 1 07. 55

.95 38 3 H 1 5 107. 72

.9503 3 2 1 9 1 08. 30

.9^25 1 2 0 109. 5 2

.9^03 1

1

3 2 6 1 la. DL .9385 9 2 2 8 1 ID. 30

.938 3 5 c

1 110. 3 6 .9365 1 1 1 10 1 13. 68

.9351 2 (» 0 7 1 ID. 87

.9252 2 5 0 4 1 12. 72

.922H 1 3 1 8 113. 2 4 .9201 3 2 0 10 1 13 . 6 3 .9175 3 3 0 9 1 14 . 1 7 .9086 1 4 1 6 1 15. 94

.9063 4 <; 3 1 15. 40

.8958 1 5 1 0 lie. 5 1 .89t9 1 3 4 1 lb. 79

Calculated Pattern (Integrated)

d (A) / hkl 2d(")

A = l.r>4(Jf>fj A

.8909 H 5 0 5 119.58

.8896 2 3 2 7 1 19.96

.8859 1 1 Oil 1 20 . 7 9 .8809 3 4 2 4 1 21.36

.8785 1 4 0 8 1 22 . 5 3 .8767 1 2 1 10 122.9 5 .8645 2 5 13 1 26.0 0

.86 25 4 17 12B.4 9 .86 11 2 3 1 9 1 26. 39

.85 37 1 5 0 6 1 28.92

.8511 17 4 2 5 129.56

. 8 5 OiB 2 3 0 13 129.75

.8463 g 2 Oil 1 3D. 9

2

.84 23 3 5 1 4 1 3^.2 6 .8402 1 2 3 2 8 1 32 . 9 1 .8312 7 6 0 0 1 35 . 8 4 .8252 2 0 0 12 137.34

.8250 g 4 0 9 138.32

.8199 4 4 3 0 139.92

.8185 2 4 2 6 14 0.48

.8174 2 4 18 1 40 .92

.8171 6 4 3 1 141.01

.8162 1 5 15 141.39

.8159 14 2 2 10 141.4 9 .81 52 12 5 0 7 1 4 A . 1 / .8142 2 1 0 12 142.20

.8124 9 2 111 1 42 .95

.8089 2 4 3 2 14H.44

.7960 24 5 2 1 150.7 7 .79 57 21 4 3 3 L • ^ J .7933 2 1 1 12 152.3 2 .79 31 3 3 2 9 1 52 . 4 4

.7916 5 3 0 11 1 53. 3 1 .7884 24 5 2 2 155.2 6 .7380 5 6 0 4 1 55.5 5 .7373 1 5 1 6 1 56.1 3 .7844 5 4 2 7 156.2 3

.7835 7 2 0 12 158.95

175

CUMULATIVE INDEX TO CIRCULAR 539, VOLUMES 1, 2, 3, 4, 5, 6,

7, 8, 9, 10, MONOGRAPH 25, SECTIONS 1, 2, 3, 4, 5, 6, and 7

Vol. or sec. Aluminum, Al 1 Aluminum antimony, AlSb 4 Aluminum calcium sulfate hydrate (ettringite), AljO,.6Ca0.3S03-31HjO 8 Aluminum chloride hexahydrate (chlor- aluminite), AlCl,-6HjO 7 Aluminum fluosilicate, topaz. Al2SiO,(P,OH)2 Im Aluminum metaphosphate, AUPO,), 2m Aluminum nickel, AlNi 6m

Aluminum orthophosphate (berlinite), AlPO,

(trigonal) 10 Aluminum orthophosphate, AlPO^ (ortho- rhombic) 10 Aluminum oxide, (corundum), alpha Al^O, .... 9 .Aluminum oxide monohydrate (bohmite), alpha

AljOj-HjO 3 Aluminum oxide monohydrate, diaspore, beta AljO,-H,0 3 Aluminum silicate (muUite) 3Aip3-2Si02 .... 3m

Ammonium aluminum sulfate dodecahydrate

(teschermigite), NH,Al(SO,),- 12HjO 6 Ammonium azide, NH^N, 9 Ammonium bicarbonate (teschemacherite),

(NH„)HCO, 9 Ammonium bromide, NH^Br 2 Ammonium bromoosmate, (NH,)20sBrj 3 Ammonium bromoplatinate, (NHJ^PtBr^ 9 Ammonium bromoselenate, (NH^)2SeBrj 8 Ammonium bromotellurate, (NH<)2TeBrj 8 Ammonium cadmium sulfate, {NH4)2Cd2(S04)3 7m Ammonium cadmium trichloride, NH^CdCl, ... 5m Ammonium chloride (sal-ammoniac), NH,C1 . . . 1 Ammonium chloroiridate, (NHJ^IrCl^ 8 Ammonium chloroosmate, (NH^)20sCl5 Im Ammonium chloropalladate, (NH,)2PdClj 8 Ammonium chloropalladite, (NH,)2PdCl, .... 6 Ammonium chloroplatinate, (NH,)jPtClj 5 Ammonium chlorostannate (NH^)2SnCl5 5 Ammonium chlorotellurate, (NH,)2TeCl5 8 Ammonium chromium sulfate dodecahydrate,

NH^Cr(SO,)2-12H20 6 Ammonium cobalt (II) trichloride, NH4 CoCl, 6m

Ammonium copper chloride, NH^CuClj 7m

Ammonium dihydrogen phosphate, NH^H^PO, 4 Ammonium fluoberyllate, (NH<)2BeF, 3m Ammonium fluo borate, NH^BF^ 3m Ammonium fluogermanate, (NH,)jGeF5 6 Ammonium fluosilicate (cryptohalite),

(NH,),SiF, 5 Ammonium gallium sulfate dodecahydrate,

NH„Ga(SO,)2-12HjO 6 Ammonium iodide, NHJ 4

Page

1172

3 82

4

3

38

41

3

34

549

71

64

5

5659

6

6

7

6

34

5

764

56

956

Further work on this program is in progress, and it is antic- ipated that additional sections will be issued. Therefore, the ac- cumulative index here is not necessarily the concluding index for the project. m_Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Ammonium iron sulfate dodecahydrate,

NH,Fe(SO,),-12H20 6 10 Ammonium manganese sulfate, (NHJjMn, (SO.,)j 7m 8 Ammonium manganese(II) trifluoride, NH^MnF, 5m 8 Ammonium mercury(II) trichloride, NH,,HgClj 5m 9 Ammonium metavanadate, NH^VO, 8 9 Ammonium nickel (II) trichloride, NH,NiCl3 . . 6m 6 Ammonium nitrate (ammonia-niter), NH^NO, . . 7 4 Ammonium oxalate monohydrate (oxammite)

,

(NH,)2C20,-HjO 7 5 Ammonium perchlorate, NH^CIO, (ortho- rhombic) 7 6 Ammonium perrhenate, NH,ReO, 9 7 Ammonium phosphomolybdate tetrahydrate,

(NH,)3PO,(MoO, ),2-4H,0 8 10 Ammonium sulfate (mascagnite), (NH,)^^,

(revised) 9 8 Ammonium zirconium fluoride, (NH,),ZrF7 .... 6 14 Antimony, Sb 3 14 Antimony(III) fluoride, SbF, 2m 4 Antimony(III) iodide, Sbl, 6 16 Antimony(III) oxide (senarmontite), Sb^O,

(cubic) 3 31 Antimony(III) oxide, valentinite, Sb^O,

(orthorhombic) 10 6 Antimony(IV) oxide (cervantite), Sbfi, 10 8 Antimony(V) oxide, Sb^Oj 10 10 Antimony scandium, SbSc 4m 44 Antimony selenide, Sb^Se, 3m 7 Antimony (III) sulfide (stibnite), Sb^S, 5 6 Antimony telluride, Sb^Te, 3m 8 Antimony terbium, SbTb 5m 61 Andmony thorium, SbTh 4m 44 Antimony thulium, SbTm 4m 45 Antimony ytterbium, SbYb 4m 45 Antimony yttrium, SbY 4m 46 Arsenic acid. Hj.ASjO,^ 7m 84

Arsenic, As 3 6 Arsenic(III) iodide, Asl, 6 17 Arsenic trioxide (arsenolite), As^O, (cubic) . . 1 51 Arsenic trioxide, claudetite, AS2O3 (monoclinic) 3m 9 Azobenzene, C,jH,,Nj 7m 86 Barium, Ba 4 7 Barium aluminum oxide, BaAl^O, 5m 11 Barium arsenate, Ba3(AsO„)j 2m 6 Barium borate, BaB,0, 3 7m 10 Barium boron oxide, high form, BaB^O, 4m 4 Barium boron oxide, BaB.O, 4m 6 Barium bromide monohydrate, BaBrj-HjO 3m 10 Barium carbonate (witherite). BaCO, (ortho- rhombic) 2 54 Barium carbonate, BaC03(cubic) at 1075 °C . . 10 11 Barium fluoride, BaF^ i 70 Barium fluosilicate, BaSiF^ 4m 7 Barium molybdate. BaMoO< 7 7 Barium nitrate (nitrobarite). Ba(NO,)j 1 81 Barium perchlorate trihydrate. Ba(C10Jj-3HjO 2m 7 Barium peroxide, BaOj 6 18

177
CUMULATIVE INDEX-Continued

Vol. or sec. Page

Barium selenide, BaSe 5m 61 Barium stannate, BaSnO, 3m 11 Barium sulfate (barite), BaSO, 3 65 Barium sulfide, BaS 7 8 Barium titanate, BaTiO, 3 45 Barium tungstate, BaWO, 7 9 Barium zirconate, BaZrO, 5 8 Beryllium aluminum oxide (chrysoberyl),

BeAljO, 9 10 Beryllium aluminum silicate, beryl, Be,Al,(SiO,). 9 13 Beryllium calcium oxide, Be,,Ca,,0,, 7m 89 Beryllium chromium oxide, BeCr^O^ 10 12 BeryUiura cobalt, BeCo 5m 62

Beryllium germanate, Be^GeO^ 10 13 Beryllium niobium, Be,Nb 7m 9 2 Beryllium orthosilicate, phenacite, BeSijO, . . 8 11 Beryllium oxide (bromellite), BeO 1 36 Beryllium palladium, BePd 5m 62 Bis (o-dodecacarborane), C4B20H22 6m 7 Bismuth, Bi 3 20 Bismuth cerium, BiCe 4m 46 Bismuth dysprosium, BiDy 4m 47 Bismuth erbium, BiEr 4m 47 Bismuth fluoride, BiF, Im 7 Bismuth holmium, BiHo 4m 48

Bisrauth(III) iodide, Bil, 6 20 Bismuth lanthanum, BiLa 4m 48 Bismuth neodymium, BiNd 4m 49 Bismuth orthophosphate, BiPO^ (monoclinic) 3m 11 Bismuth orthophosphate, BiPO, (trigonal). ... 3m 13 Bismuth orthovanadate, low form, BiVO,

(tetragonal) 3m 14 Bismuth orthovanadate, high form, BiVO^

(monoclinic) 3m 14 Bismuth oxybromide, BiOBr 8 14 Bismuth oxychloride (bismoclite), BiOCl .... 4 54 Bismuth oxyiodide, BiOI 9 16 Bismuth praseodymium, BiPr 4m 49 Bismuth sulfide (bismuthinite), Bi^S, (revised) 5m 13 Bismuth telluride, BiTe 4m 50 Bismuth telluride (tellurobismuthite), Bi^Te, 3m 16 Bismuth trioxide (bismite), alpha BijO, 3 16 Cadmium, Cd 3 10 Cadmium bromide, CdBr^ 9 17 Cadmium carbonate (otavite), CdCO, 7 11 Cadmium cerium, CdCe 5m 63 Cadmium chloride, CdClj 9 18 Cadmium chromite, CdCr^O^ 5m 16 Cadmium cyanide, Cd(CN)2 2m 8 Cadmium lanthanum, CdLa 5m 63 Cadmium molybdate, CdMoO„ 6 21 Cadmium nitrate tetrahydrate,

Cd(NOj)i-4HjO 7m 93 Cadmium oxide, CdO 2 27 Cadmium oxide, CdO (ref. standard) 4m 4 Cadmium perchlorate hexahydrate,

Cd(C10Jj-6HjO 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

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Cadmium sulfate monohydrate, CdS04.H20 ... 6m 10 Cadmium sulfide (greenockite), CdS 4 15 Cadmium telluride, CdTe 3m 21 Cadmium tungstate, CdWO„ 2m 8 tri-Calcium aluminate, 3CaO-Al203 5 10 Calcium aluminate, 12CaO-7.Al,0, 9 20 Calcium aluminum germanate, Ca3Alj(GeO„)3 10 15 Calcium bromide hexahydrate, CaBrj-6HjO ... 8 15 Calcium carbonate (aragonite), CaCO, (or- thorhombic) 3 53 Calcium carbonate (calcite) CaCO, (hexagonal) 2 51 Calcium chromate, CaCrO^ 7 13 Calcium chromium germanate, Ca3Crj(GeO,)3 10 16 Calcium chromium silicate (uvarovite), Ca,Cr2(SiOJ, 10 17 Calcium fluoride (fluorite), CaF^ 1 69 Calcium fluoride phosphate (fluorapatite),

Ca,F(PO„)j 3m 22 Calcium formate, Ca(HC0j)2 8 16 Calcium gallium germanate, Ca,Gaj(GeO„)3 ... 10 18 Calcium hydroxide (portlandite), Ca(OH)2 .... 1 58 Calcium iron germanate, Ca,Fe2(GeO,), 10 19 Calcium iron silicate (andradite), Ca,FejSi3q2 9 22 Calcium magnesium silicate (diopside),

CaMg(SiO,), 5m 17 Calcium molybdate (powellite), CaMoO^ 6 22 Calcium nitrate, Ca (N03)2 7 14 Calcium oxide, CaO 1 43 Calcium phosphate, beta-pyro-, Ca,?,©, 7m 95 Calcium selenide. CaSe 5m 64 Calcium sulfate (anhydrite), CaSO, 4 65 Calcium sulfide (oldhamite), CaS 7 15 Calcium telluride, CaTe 4m 50 Calcium tungstate, scheelite, CaWO< 6 23 Carbon, diamond, C 2 5 Cerium, antimony CeSb 4m 40 Cerium arsenate. CeAsO^ 4m 8 Cerium arsenide, CeAs 4m 51 Ceriumdll) chloride, CeCl, Im 8 Cerium copper, CeCu^ 7m 99

Cerium(III) fluoride, CeF3 8 17 Cerium magnesium, CeMg 5m 65 Cerium magnesium nitrate 24-hydrate,

CejMg,(N03),2.24H20 10 20 Cerium niobium titanium oxide (eschynite),

CeNbTiO, 3m 24 Cerium nitride, CeN 4m 51 Cerium(IV) oxide (cerianite), CeO, 1 56 Cerium phosphide, CeP 4m 52 Ceriumdll) vanadate, CeVO, Im 9 Cerium zinc, CeZn 5m 65 Cesium aluminum sulfate dodecahydrate,

CsAl(SO,)2-12HjO 6 25 Cesium bromate, CsBrO, 8 18 Cesium bromide, CsBr 3 49 Cesium bromoosmate(IV), Cs^OsBr^ 2m 10 Cesium bromoplatinate, Cs^PtBr^ 8 19 Cesium bromoselenate , Cs^SeBr^ 8 20 Cesium bromotellurate, Cs^TeBr^ 9 24 Cesium cadmium trichloride, CsCdCl,

(hexagonal) 5m 19 Cesium calcium sulfate, CSjCa,(SO,), 7m 12 Cesium calcium trichloride, CsCaCl3 5m 21 Cesium cerium chloride, Cs^CeClj 7m 101

178
CUMULATIVE INDEX-Continued

Vol. or

sec. Cesium chlorate, CsClO, 8 Cesium chloride, CsCl 2 Cesium chloroosmate(IV), Cs^OsCl^ 2m

Cesium chloroplatinate, CSjPtClj 5 Cesium chlorostannate, Cs^SnCl^ 5 Cesium chromate, CSjCrO^ 3m

Cesium chromium sulfate dodecahydrate,

CsCr(SO«)j-12HjO 8 Cesium cobalt (II) trichloride, CsCoCl, 6m

Cesium copper sulfate hexah.ydrate,

CSjCu(SO^V6HjO ; . 7m

Cesium copper(II) trichloride, CsCuClj 5m

Cesium dichloroiodide, CsIClj 3 Cesium fluoantimonate, CsSbF^ 4m

Cesium fluoborate, CsBF, 8 Cesium fluogermanate, Cs^GeF^ 5 Cesium fluoplatinate, Cs^PtF^ 6 Cesium fluoride, CsF 3m

Cesium fluosilicate, CSjEiF^ 5 Cesium gallium sulfate dodecahydrate,

CsGa<SOJ,. 12H,0 8 Cesium iodine bromide, CsI,Br 7m

Cesium iodide, Csl 4 Cesium iron sulfate dodecahydrate,

CsFe(SOJj-12HjO 6 Cesium iron sulfate hexahydrate,

Cs,Fe(SO^),-6HjO 7m

Cesium lead(II) trichloride, CsPbCl,

(tetragonal) 5m

Cesium lithium fluoride, CsLiF, 7m

Cesium magnesium sulfate hexahydrate,

Cs,Mg(S0^)j-6H,0 7m

Cesium manganese sulfate hexahydrate,

CSjMn(SO^)j.6HjO 7m

Cesium mercury chloride, CsHgCl, 7m

Cesium nickel sulfate hexahydrate,

Cs,Ni(S04)j-6Hp 7m

Cesium nickel (II) trichloride, CsNiClj 6m

Cesium nitrate, CsNO, 9 Cesium perchlorate, CsClO^, (orthorhombic) Im Cesium strontium trichloride, CsSrCl, 6m

Cesium sulfate Cs^SO^ 7 Cesium vanadium sulfate dodecahydrate,

CsV(SOJj-12HjO Im Cesium zinc sulfate hexahydrate,

CSjZn(SO,)j-6HjO 7m

Chromium, Cr 5 Chromium fluoride, Cr,F, 7m

Chromium(III) fluoride trihydrate, CrF,.3HjO 5m

Chromium iridium 3:1, Crjir 6m

Chromium orthophosphate, alpha, CrPO^ 2m

Chromium orthophosphate, beta, CrPO^ 9 Chromium(III) oxide, CrjO, 5 Chromium rhodium 3:1, Cr^Rh 6m

Chromium silicide, Cr,Si 6 Cobalt, Co (cubic) 4m

Cobalt aluminum oxide, CoAljO, 9 Cobalt antimony oxide, CoSbjO^ 5m

Cobalt arsenide (skutterudite), CoAs, 10

Cobalt(II) carbonate (spherocobaltite),

CoCO, 10

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or Page sec

.

Page

20 Cobalt diarsenide, CoASj (revised) 4m 10 44 Cobalt fluosilicate hexahydrate.

11 CoSiF,-6HjO 3m 27

14 Cobalt gallate, CoGajO, 10 27

16 Oobalt germanate, COjGeO^ 10 27 25 Cobalt iodide, Col^ 4m 52 Cobalt iron arsenide (safflorite), CoFeAs, . 10 28

21 Cobalt mercury thiocyanate, Co[Hg(CNS)J . 2m 13

11 Cobalt(II) oxide, CoO 9 28

Cobalt(II, III) oxide, Co,0^ 9 29

14 Cobalt perchlorate hexahydrate.

22 Co(C10^)3-6HjO 3m 28 50 Cobalt silicate, COjSiO^ (orthorhombic) .... 4m 11 9 Cobalt sulfate, beta, CoSO„ 2m 14 22 Cobalt titanate, CoTiO, 13

17 Cobalt tungstate, CoWO, 4m 13 27 1 15 26 Copper antimony oxide, CuSbjO^ 5m 27

1 n19 Copper carbonate, basic, azurite.

4 36

23 CU,(OH),(CO,)j 10 30

103 Copper carbonate, basic, (malachite). 47 CUj(0H)jC03 10 31 Copper (I) chloride (nantokite), CuCl 4 35

28 Copper glutamate dihydrate.

CuC,H,NO,-2Hp

Copper(I) iodide (marchite), Cul 7m 110

16 4 38 Copper (I) oxide (cuprite), Cu^O 2 23

24 Copper(II) oxide (tenorite), CuO 1 49 105 Copper phosphate, alpha-pyro-, Cu^PjO, 7m 113 3m 29

18 Copper(II) sulfide (covellite), CuS 4 13 Dibenzoylmethane, C,,H,jOj 7m 115

20 Dysprosium antimony, DySb 4m 41 22 Dysprosium arsenate, DyAsO, 3m 30 Dysprosium arsenide, DyAs 4m 53

23 Dysprosium gallium oxide, DyjGaj(GaOJj .

.

2m 15

12 Dysprosium nitride, DyN 4m 53

25 Dysprosium sesquioxide, Dy^Oj 9 30

10 Dysprosium telluride, DyTe 4m 54

13 Dysprosium vanadate, DyVO^ 4m 15

17 Erbium antimony, ErSb 4m 41 Erbium arsenate, ErAsO^ 3m 31

11 Erbium arsenide, ErAs 4m 54 Erbium gallium oxide, Er,Ga,(GaOJ, Im 12

25 Erbium manganite, ErMnO, 2m 16 20 Erbium nitride, ErN 4m 55

108 Erbium phosphate, ErPO^ 9 31 25 8 25

14 Erbium telluride, ErTe 4m 55 12 Erbium vanadate, ErVO^ . . . ; 5m 29 26 Europium arsenate, EuAsO^ 3m 32

22 Europium(III) chloride, EuCl, Im 13 15 Europium gallium oxide, Eu3Gaj(GaO<), . . . . 17 29 Europium nitride, EuN 4m 56

10 Europium oxide, EuO 4m 56

27 Europium oxychloride, EuOCl Im 13 26 .Europium(III) vanadate, EuVO, 4m 16 21 Gadolinium antimony, GdSb 4m 42 Gadolinium arsenate, GdAsO, 4m 17 24 Gadolinium arsenide, GdAs

Gadolinium chloride hexahydrate. 4m 57

7m 118 GadoUnium fluoride, GdF, Im 14 Gadolinium gallium oxide, Gd,Gaj(GaOJj . .

.

2m 1867

179
CUMULATIVE INDEX-Continued

Vol. or sec. Page

Gadolinium nitride, GdN 4m 57 Gadolinium oxide, Gd^O, Im 16 Gadolinium oxychloride, GdOCl Im 17 Gadolinium vanadate. GdVO^ 5m 30 Gallium, Ga 2 9 Gallium arsenide, GaAs 3m 33 Gallium antimonide, GaSb 6 30 Gallium oxide, alpha, Ga^O, 4 25 Gallium phosphate (oc-quartz type), GaPO,. .. . 8 27 Germanium, Ge 1 18 Germanium dioxide, GeO^ (hexagonal)

(low form) 1 51 Germanium dioxide, GeO^ (tetragonal)

(high form) 8 28 Germanium iodide. Gel, 4m 58 Germanium(IV) iodide, Gel^ 5 25

Gold, Au 1 33 Gold antimony 1:2 (aurostibite), AuSbj 7 18 Gold dysprosium, AuDy 5m 66

Gold(I) cyanide, AuCN 10 33 Gold holmium, AuHo 5m 68 Gold magnesium, AuMg 6m 83 Gold niobium 1:3, AuNbj 6m 16 Gold tin, 1:1 AuSn 7 19 Gold titanium 1:3, AuTi, 6m 17 Gold vanadium 1:3, AuV, 6m 18 Hafnium, Hf 3 18 Hexamethylenediammonium adipate,

CijH^^NjO, 7m 121 Holmium arsenate, HoAsO, 3m 34 Holmium ethylsulfate nonahydrate,

HoL(C2H5)SOj3-9Hp Im 18 Holmium nitride, HoN 4m 58 Holmium selenide, HoSe 4m 59 Holmium sesquioxide, HOjO, 9 32 Holmium vanadate, HoVO, 4m 18 Imidazole nickel nitrate, (C,H,N;)6Ni (NO,),. . 7m 27 Imidazole zinc chloride, (C,H^Nj)2 ZnCl, ... . 7m 123 Indium, In 3 12 Indium antimony, InSb 4 73 Indium arsenide, InAs 3m 35 Indium oxide, In203 5 26 Indium phosphate, InPO, 8 29 Iodic acid, HIO, 5 28

Iodine, I^ 3 16

Iridium, Ir 4 9 Iridium dioxide, IrO^ 4m 19 Iridium niobium 1:3, IrNb, 6m 19 Iridium titanium 1:3, IrTi3 6m 20

Iridium vanadium 1:3, IvV, . .. . 6m 21

Iron, alpha Fe 4 3 Iron arsenide, FeAs Im 19 Iron arsenide (loellingite), FeAs^ 10 34

Iron bromide, FeBv^ 4m 59

Iron iodide, Fel^ 4m 60

Iron(II,III) oxide (magnetite), FejO, 5m 31

Iron sulfide (pyrite), FeS^ 5 29 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, LaF, 7 21

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Lanthanum magnesium, LaMg 5m 69 Lanthanum magnesium nitrate 24-hydrate,

LajMg3(N03)jj-24H20 Im 22 Lanthanum niobium titanium oxide, LaNbTiO, 3m 37 Lanthanum nitride, LaN 4m 61 Lanthanum oxide, La^O, 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), PbCOj 2 56 Lead chloride (cotunnite), PbCl^ 2 45 Lead formate, PWHCOj)^ 8 30 Lead fluochloride (matlockite), PbFCl 1 76 Lead fluoride, alpha PbFj (orthorhombic) .... 5 31 Lead fluoride, beta PbF^ (cubic) 5 33 Lead(II) iodide, Pbl^ 5 34 Lead molybdate (wulfenite), PbMoO, 7 23 Lead monoxide (litharge), PbO (red) tetrag- onal 2 30 Lead monoxide (massicot), PbO (yellow)

(orthorhombic) 2 32 Lead nitrate, PWNO,)^ 5 36 Leaddl, III) oxide (minium), Pb^O, 8 32 Lead oxybromide, PbjO^Br^ 5m 32 Lead phosphate hydrate, Pb5(PO„)30H 8 33 Lead selenide (clausthalite), PbSe 5 38 Lead sulfate (anglesite), PbSO^ 3 67 Lead sulfide (galena), PbS 2 18 Lead titanate, PbTi03 5 39 Lead tungstate (stolzite), PbWO^ (tetragonal)

(revised) 5m 34 Lithium arsenate, LijAsO, 2m 19 Lithium barium trifluoride, LiBaF3 5m 35 Lithium beryllium fluoride, LijBeF, 7m 126 Lithium bromide, LiBr 4 30 Lithium chloride, LiCl 1 62 Lithium fluoride, Li F 1 61 Lithium iodate, LiI03 7 26 Lithium molybdate, LijMoO, (trigonal) Im 23 Lithium niobate, LiNbOj 6m 22 Lithium nitrate, LiN03 7 27 Lithium oxide, LijO Im 25 Lithium perchlorate trihydrate, LiC10„-3Hp 8 34 Lithium phosphate, low form (lithiophosphate), Li3P0^ (orthorhombic) revised 4m 21 Lithium phosphate, high form, LijPO, 3m 39 Lithium rubidium fluoride, LiRbP, 7m 128 Lithium sodium sulfate, LiNaSO, 6m 24 Lithium sulfate, LijSO, 6m 26 Lithium sulfate monohydrate, Li^SO^i-H^O .... 4m 22 Lithium trimetaphosphate trihydrate,

Li3P30,-3H20 2m 20 Lithium tungstate, LijWO„ (trigonal) Im 25 Lithium tungstate hemihydrate, Li^WO^-VaHp 2m 20 Lithium uranium fluoride, LiUF, 7m 131 Lutetium arsenate, LuAsO, 5m 36 Lutetium gallium oxide, Lu3Ga2(GaO^)3 2m 22 Lutetium manganite, LuMn03 2m 23 Lutetium nitride, LuN 4m 62 Lutetium oxide, Lu^O, Im 27 Lutetium vanadate, LuVO, 5m 37 Magnesium, Mg 1 10

180
CUMULATIVE INDEX-Continued

Vol. or sec. Page

Magnesium aluminate (spinel), MgAl^O, 2 35 Magnesium aluminum silicate (pyrope),

MgjAl.CSiOJ, 4m 24 Magnesium aluminum silicate (low cordierite), MgjAl^Si, (orthorhombic) Im 28 Magnesium aluminum silicate (high cordierite), Mg^Al^SijO,, (hexagonal) Im 29 Magnesium ammonium phosphate hexahydrate (struvite), MgNH^P0^-6H,0 3m 41 Magnesium boron oxide, Mg^Bfi^ (triclinic) . . 4m 25 Magnesium bromide, MgBr2 4m 62 Magnesium carbonate (magnesite), MgCO, .... 7 28 Magnesium chloride dodecahydrate,

MgCl,-12H,0 7m 135 Magnesium chromite (picrochromite),

MgCrjO, 9 34 Magnesium fluoride (sellaite), MgFj 4 33 Magnesium gallate, MgGa^O^ 10 36 Magnesium germanate, MgjGeO^ (cubic) 10 37 Magnesium germanate, MgjGeO, (ortho- rhombic) 10 38 Magnesium hydrogen phosphate trihydrate,

newberyite, MgHP0,-3H,0 7m 139 Magnesium hydroxide (brucite), Mg(OH)2 6 30 Magnesium molybdate, MgMoO^ 7m 28 Magnesium oxide (periclase), MgO 1 37 Magnesium perchlorate hexahydrate,

Mg(C10J,-6H,0 7m 30 Magnesium selenide, MgSe 5m 70 Magnesium silicate, enstatite, MgSiOj 6 32 Magnesium silicate (forsterite), MgjSiO,, 1 83 Magnesium silicate fluoride (norbergite),

Mg^SiO^-MgF^ 10 39 Magnesium silicate fluoride (humite), 3Mg2SiO„-MgF2 Im 30 Magnesium sulfate heptahydrate (epsomite),

MgSO«-7HjO 7 30 Magnesium sulfide, MgS 7 31 Magnesium tin, Mg^Sn 5 41 Magnesium titanate (geikielite), MgTi03 5 43 Magnesium tungstate, MgWO, 1 84 Manganese, alpha, Mn 7m 142 Manganese aluminate (galaxite), MnAl^O^ .... 9 35 Manganese bromide, MnBr^ 4m 63 Manganese(II) carbonate (rhodochrosite),

MnCOj 7 32 Manganese ferrite (jacobsite), MnFe^O, 9 36 Manganese iodide, Mnl^ 4m 63 Manganese(II) oxide (manganosite), MnO 5 45 Manganese(III) oxide (partridgeite), Mn^O, ... 9 37 Manganese selenide, MnSe 10 41 Manganese sulfide (alabandite), alpha MnS. . . 4 11 Manganese(II) tungstate (huebnerite), MnWO^ 2m 24 Mercuric iodide, Hgl^ (tetragonal) (revised) . . 7m 32 Mercuiy magnesium, HgMg 6m 84

Mercury(I) bromide, HgjBr^ 7 33 Mercury(I) chloride (calomel), Hg^Clj 1 72

Mercury(II) chloride, HgCl^ 1 73

Mercury(Il) cyanide, Hg(CN)2 6 35

Mercury(II) fluoride, HgF^ 2m 25

Mercury(I) iodide, Hgl 4 49 Mercury(II) oxide (montroydite) HgO (revised) 9 39 Mercury(II) selenide (tiemannite), HgSe 7 35

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

sec. Page

Mercury(II) sulfide (cinnabar), HgS (hex- agonal) 4 17 Mercury(U) sulfide (metacinnabar), HgS

(cubic) 4 21 Metaboric acid, HBOj (cubic) 4m 27 Molybdenum, Mo l 20 Molybdenum disulfide (molybdenite), MoS^ ... 5 47 Molybdenum osmium 3:1, Mo,Os 6m 28 Molybdenum trioxide (molybdite), MoO, 3 30 2-Naphthylamine, n-phenyl-, C,^H,3N 6m 29 Neodymium antimony, NdSb 4m 43 Neodynium arsenate, NdAsO, 4m 28 Neodymium arsenide, NdAs 4m 64 Neodymium borate, NdBO, Im 32 Neodymium chloride, NdCl, Im 33 Neodymium ethylsulfate nonahydrate,

NdL(CjH5)SOj,-9H,0 9 41 Neodymium fluoride, NdF, 8 36 Neodymium gallium oxide, Nd3Gaj(GaO,), .... Im 34 Neodymium oxide, NdjO, 4 26 Neodymium oxychloride, NdOCl 8 37 Neodymium selenide, NdSe 5m 71 Neodymium vanadate, NdVO^ 4m 30 Neptunium nitride, NpN 4m 64

Nickel, Ni 1 13 Nickel aluminate, NiAljO„ 9 42 Mckel arsenic 1;2 (rammelsbergite), NiASj. . . 10 42 Nickel arsenic sulfide (gersdorffite), NiAsS . . Im 35

Nickel(II) carbonate, NiCO, (trigonal) Im 36 Nickel ferrite (trevorite), NiFe^O^ 10 44 Nickel fluosilicate hexahydrate, NiSiF^-eH^O 8 38 Nickel gallate, NiGajO, 10 45 Nickel germanate, Ni^GeO^ 9 43

Nickel(II) oxide (bunsenite), NiO 1 47 Nickel sulfate, NiSO, 2m 26 Nickel sulfate hexahydrate (retgersite), NiSO.-6H30 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, NbjPt 6m 31 Niobium silicide, NbSi^ 8 39 bis-(N-isopropyl-3-ethylsalicylaldiminato)

palladium, (C,,H,.NO),Pd. 7m 144 N-methylphenazinium tetracyanoquinodi- methanide. C„H,,N„ 7m 146 Osmium, Os 4 8 Osmium titanium, OsTi 6m 85

Palladium, Pd 1 21 Palladium hydride, PdHo.,,^ 5m 72 Palladium oxide, PdO 4 27 Palladium vanadium 1:3, PdVj 6m 32 Phosphorus bromide, PBr, 7m 150 Pimelic acid, C,H,,0^ "m 153 Platinum. Pt 1 31 Platinum titanium 1:3, PtTij 6m 33 Platinum vanadium 1:3, PtVj 6m 34 Plutonium arsenide, PuAs 4m 65 Plutonium phosphide, PuP 4m 65 Plutonium telluride, PuTe 4m 66 Potassium acid phthalate,

C.H«(COOH)(COOK) 4m 30 Potassium aluminum sulfate dodecahydrate,

(alum), KA1(S0,,),-12H,0 6 36 Potassium borohydride, KBH^ 9 44 Potassium bromate, KBrO, 7 38

181
CUMULATIVE INDEX-Continued

Vol. or sec. Page

Potassium bromide, KBr 1 66 Potassium bromoplatinate, KjPtBr, 8 40 Potassium bromoselenate, K^SeBfj 8 41 Potassium cadmium sulfate, KjCd^CSO^), .... 7m 34 Potassium cadmium trichloride, KCdCl, 5m 38 Potassium calcium chloride (chlorocalcite). KCaCl, 7m 36 Potassium calcium magnesium sulfate, K,CaMg(SOJ, 7m 37 Potassium calcium sulfate, K^Ca^(SO^)j 7m 39 Potassium chlorate, KCIO, 3m 42 Potassium chloride (sylvite), KCl 1 65 Potassium chloroplatinate, KjPtClj 5 49 Potassium chlororhenate, KjReCl^ 2m 28 Potassium chlororuthenate(IV), KjEuCl, 10 46 Potassium chlorostannate, K^SnCl^ 6 38 Potassium chromium sulfate dodecahydrate,

KCr(SOJ,-12HjO 6 39 Potassium cobalt (II) sulfate, K^Co^CSO^), ... 6m 35 Potassium cobalt (II) trifluoride, KCoF, 6m 37 Potassium cobaltini trite, K,Co(N02)6 9 45 Potassium copper chloride, KCuCl, 7m 41 Potassium copper (II) trifluoride, KCuP, 6m 38 Potassium cyanate, KCNO 7 39 Potassium cyanide, KCN .-. 1 77 Potassium dihydrogen arsenate, KH^AsO^ .... Im 38 Potassium dihydrogen phosphate, KHjPO^ ... 3 69 Potassium fluogermanate, K^GeP^ 6 41 Potassium fluoplatinate, KjPtF^ 6 42 Potassium fluoride, KF 1 64 Potassium fluosilicate (hieratite), KjSiF^ .... 5 50 Potassium fluotitanate, KjTiF^ 7 40 Potassium heptafluozirconate, K,ZrP, 9 46 Potassium hydroxide, KOH at 300 °C 4m 66 Potassium hydroxy-chlororuthenate,

K,Ru,Cl,oO-Hp 10 47 Potassium iodide, KI 1 68 Potassium iron (II) trifluoride, KPeFj 6m 39 Potassium lithium sulfate, KLiSO„ 3m 43 Potassium magnesium sulfate (langbeinite),

KjMgj (S0«)3 6m 40 Potassium magnesium trifluoride, KMgPj .... 6m 42 Potassium manganese (II) sulfate (manganolangbeinite), K2Mnj(S04)3 6m 43 Potassium manganese (II) trifluoride, KMnF, 6m 45 Potassium nickel fluoride, KNiP, 7m 42 Potassium nickel (II) sulfate, KjNlj(SO«)3 6m 46 Potassium nitrate (niter), KNO, 3 58 Potassium nitroso chlororuthenate, K,RuCl,NO 2m 29 Potassium perchlorate, KC10„ 6 43 Potassium perchromate, K,CrO, 3m 44 Potassium periodate, KIO, 7 41 Potassium permanganate, KMnO, 7 42 Potassium perrhenate, KReO^ 8 41 Potassium phosphomolybdate tetrahydrate,

K,PO«(MoO,),j.4HjO 8 43 Potassium sodium sulfate, K j,Na, 35 SO„ .... 6m 48 Potassium sodium sulfate, KNaSO„ 6m 50 Potassium sodium sulfate (aphthitalite),

K,Na(SO«)j 6m 52 Potassium sulfate (arcanite), K^SO^ ,3 62 Potassium thioqyanate, KCNS 8 44

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Potassium zinc decavanadate 16 hydrate,

KjZnjV^,023-16H,0 3m 45 Potassium zinc fluoride, KZnF, 5 51 Potassium zinc sulfate hexahydrate,

K,Zn(SO<)2-6HjO 7m 43 Potassium zinc sulfate, KjZn2(S04)3 6m 54 Praseodymium antimony, PrSb 4m 43 Praseodymium arsenate, PrAsO, 4m 32 Praseodymium arsenide, PrAs 4m 67 Praseodymium chloride, PrCl3 Im 39 Praseodymium fluoride, PrF, 5 52 Praseodymium oxychloride, PrOCl 9 47 Praseodymium sulfide, PrS 4m 67 Praseodymium vanadate, PrVO, 5m 40 Praseodymium zinc, PrZn 5m 72 Rhenium, Re 2 13 Rhodium, Rh 3 9 Rhodium vanadium 1:3, RhV3 6m 56 Rubidium aluminum sulfate dodecahydrate,

RbAl(SOJj-12HjO 6 44 Rubidium amide, RbNH^ 5m 73 Rubidium bromate, RbBrO, 8 45 Rubidium bromide, RbBr 7 43 Rubidium bromotellurate, Rb^TeBr^ 8 46 Rubidium cadmium sulfate, Rb2^Cdj(SO.,)3 .... 7m 15 Rubidium cadmium trichloride, high form, RbCdCl, (tetragonal) 5m 13 Rubidium cadmium trichloride, low form, RbCdCl3 (orthorhombic) 5m 41 Rubidium calcium chloride, RbCaCl3 7m 47 Rubidium calcium sulfate, Rb^Ca^ (80^)3 7m 48 Rubidium chlorate, RbC103 8 47 Rubidium chloride, RbCl 4 41 Rubidium chloroplatinate, RbjPtClj; 5 53 Rubidium chlorostannate, RbjSnCl^ 6 46 Rubidium chlorotellurate, Rb^TeCl^ 8 48 Rubidium chromate, Rb^CrO, 3m 46 Rubidium chromium sulfate dodecahydrate,

RbCr(SO,)j-12H20 6 47 Rubidium cobalt (II) trichloride, RbCoCl3 6m 57 Rubidium fluoplatinate, Rb^PtF^ 6 48 Rubidum fluosilicate, RbjSiFj 6 49 Rubidium iodide, Rbl 4 43 Rubidium magnesium sulfate, RbjMgj(S04)3 • • "7"^ 50 Rubidium manganese sulfate, Rb2Mn2(SO,)3 . . 7m 52 Rubidium manganese(Il) trifluoride, RbMnF, . . 5m 44 Rubidium nickel (II) trichloride, RbNiClj .... 6m 58 Rubidium nitrate, RbNOj (trigonal) 5m 4") Rubidium perchlorate, RbClO, 2m 30 Rubidium periodate, RblO, 2m 31 Rubidium strontium chloride, RbSrCl, 7m 54 Rubidium sulfate, Rb^SO, 8 48 Rubidium zinc sulfate hexahydrate,

Rb,Zn(SOj2-6H20 7m 55 Rubidium zinc fluoride, RbZnF, 7m 57 Ruthenium, Ru 4 5 Ruthenium titanium, RuTi 6m 86 Samarium arsenate, SmAsO, 4m 33 Samarium arsenide. SmAs 4m 68 Samarium chloride, SmCl, Im 40 Samarium fluoride, SmF, Im 41 Samarium gallium oxide, Sm3Gaj(GaO4)3 Im 42 Samarium oxide, Smfi, (cubic) 4m 54 Samarium oxychloride, SmOCl Im 43 Samarium vanadate, SmVO^ 5m 47 Scandium arsenate, ScAsO, 4m 35

182
CUMULATIVE INDEX-Continued

Vol. or sec. Page

Scandium arsenide, ScAs 4m 68 Scandium oxide, SCjO, 3 27 Scandium phosphate, ScPO^ 8 50 Scandium silicate (thortveitite), SCjEi^O, .... 7m 58 Selenium oxide (selenolite), SeO^ (revised). 7m 60 Selenium, Se 5 54

Silicon, Si 2 6 Silicon dioxide, alpha or low quartz, SiO^ (hexagonal) 3 24

Silicon dioxide (alpha or low cristobalite), SiOj (tetragonal) (revised) 10 48

Silicon dioxide (beta or high cristobalite), SiO^ (cubic) 1 42

Silver, Ag 1 23

Silver, Ag (reference standard) 4m 4 Silver antimony sulfide, AgSbSj (cubic) 5m 48

Silver antimony sulfide (miargyrite),

AgSbSj (monoclinic) 5m 49

Silver antimony sulfide (pyrargyrite), Ag3SbS3

(trigonal) 5m 51 Silver antimony telluride, AgSbTe, 3m 47

Silver arsenate, Ag, AsO, 5 56

Silver bromate, AgBrO, 5 57

Silver bromide (bromyrite), AgBr 4 46

Silver carbonate, AgjCO, Im 44

Silver chlorate, AgClO,

.

7 44

Silver chloride, (cerargyrite), AgCl 4 44

Silver dysprosium, AgDy 5m 66

Silver erbium, AgEr 5m 67

Silver gadolinium, AgGd 6m 87

Silver holmium, AgHo 5m 68

Silver iodide (iodyrite), Agl (hexagonal) 8 51 Silver iodide, gamma, Agl (cubic) 9 48

Silver molybdate, Ag^MoO, 7 45

Silver neodymium, AgNd 5m 71

Silver nitrate, AgNO, 5 59

Silver nitrite, AgNO^ 5 60

Silver oxide, Ag^O Im 45

Silver(ir) oxynitrate, AgPjNO, 4 61

Silver periodate, AglO^ 9 49

Silver permanganate, AgMnO< 7m 155

Silver perrhenate, AgReO^ 8 53

Silver phosphate, Ag,PO< 5 62

Silver samarium, AgSm 5m 73

Silver selenate, Ag^SeO^ 2m 32

Silver subfluoride, AgjF 5m 53

Silver sulfate, Ag^SO, 7 46

Silver sulfide (argentite), Ag^S 10 51

Silver terbium, AgTb 5m 74

Silver thulium, AgTm 5m 74

Silver yttrium, AgY 5m 75 Sodium acid fluoride, NaHF^ 5 63 Sodium aluminum chloride silicate, sodalite, Na,Si,Al,0„Cl, 7m 158 Sodium borate, Na^B.O,, 7m 160 Sodium borohydride, NaBH, 9 51 Sodium bromate, NaBrO, 5 65 Sodium bromide, NaBr 3 47 Sodium calcium sulfate (glauberite),

Na^Ca(SO,)^ 6m 59 Sodium carbonate monohydrate (thermonatrite), Na^COj-H^O 8 54 Sodium chlorate, NaClO, 3 51

m—Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Sodium chloride (halite), NaCl 2 41 Sodium cobalt (II) sulfate tetrahydrate,

Na,Co(S04)j-4HjO 6m 61 Sodium cyanate, NaCNO 2m 33 Sodium cyanide, NaCN (cubic) 1 78 Sodium cyanide, NaCN (orthorhombic) at 6 ° C 1 79 Sodium dichromate dihydrate, Na^CrjO,. 2H,0 7m 62 Sodium fluoride (villiaumite), NaF 1 63 Sodium hexametaphosphate hexahydrate,

Na.PPj^-eHp 5m 54 Sodium hydrogen silicate tetrahydrate,

Na,HjSiO.-4H,0 7m 163 Sodium hydroxide, NaOH at 300 ° C 4m 69 Sodium iodate, NalO, 7 47 Sodium iodide, Nal 4 31 Sodium lanthanum fluosilicate, (Na,La,) (SiOJ.F, 7m 64 Sodium magnesium aluminum boron hydroxy

silicate, dravite, NaMg5Al5BjSijOj7(OH)^ .. 3m 47 Sodium magnesium sulfate tetrahydrate,

bloedite, Na,Mg(SO,)j-4H20 6m 63 Sodium manganese (II) trifluoride, NaMnFj ... 6m 65 Sodium mercury (II) trichloride dihydrate,

NaHgCl,.2H20 6m 66 Sodium molybdate, Na^MoO, Im 46 Sodium neodymium fluosilicate, (Na,Nd,) (SiOJjF, 7m 66 Sodium nickel (II) sulfate tetrahydrate,

NajNi(S04)2-4H20 6m 68 Sodium nitrate (soda-niter), NaNO, 6 50 Sodium nitrite, NaNO^ 4 62 Sodium orthotungstate(IV) dihydrate,

NajWO„-2H20 2m 33 Sodium oxalate, NajC^O, 6m 70 Sodium perchlorate, NaClO^ (orthorhombic) ... 7 49 Sodium periodate, NalO^ 7 48 Sodium praseodymium fluosilicate, (Na,Pr,) (SiO,),F, 7m 68 Sodium sulfate (thenardite), NajSO., 2 59 Sodium sulfite, Na^SO, 3 60 Sodium tetrametaphosphate tetrahydrate,

alpha, Na^pPjj-4Hp (monoclinic) 10 52 Sodium tetrametaphosphate tetrahydrate, beta. Na^P,0,2-4HjO (triclinic) 2m 35 Sodium tin fluoride, NaSn^F, 7m 166 Sodium trimetaphosphate, NajPjO, 3m 49 Sodium trimetaphosphate monohydrate,

NajPjOj-H^O 3m 50 Sodium tungstate, Na^WO, Im 47 Sodium zinc sulfate tetrahydrate,

Na;Zn(SOJ2-4HjO 6m 72 Sodium zinc trifluoride, NaZnFj 6m 74

Strontium arsenate, Sr3(As04)2 2m 36

Strontium boron o.xide, SrBjO, 3m 53

Strontium boron oxide, SrB^O, 4m 36

Strontium bromide hexahydrate, SrBrj-6HjO ... 4 60 Strontium carbonate (strontianite), SrCO, .... 3 56

Strontium chloride, SrClj 4 40 Strontium chloride hexahydrate, SrCl^-eHjO . . 4 58

Strontium fluoride, SrFj 5 67

Strontium formate, Sr (CHOj), 8 55 Strontium formate dihydrate, Sr(CHOj)2-2HjO

(orthorhombic) 8 56

Strontium indium hydro.xide, Sr3ln2(OH),j .... 6m 76

Strontium iodide hexahydrate. SrIj-6HjO .... 8 58 Strontium molybdate, SrMoO, 7 50

1&3
CUMULATIVE INDEX-Continued

Vol. or

sec. Pag*. Strontium nitrate, Sr(NO,)j 1 80

Strontium oxide, SrO 5 68

Strontium peroxide, SrOj 6 52

Strontium scandium oxide hexahydrate,

SrjScjOe-eHjO 6m 78

Strontium sulfate (celestite), SrSO, 2 61

Strontium sulfide, SrS 7 52 Strontium telluride, SrTe 4m 69

Strontium titanate, SrTiOj 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 Tantalum Silicide, TaSi^ 8 59

d-Tartaric Acid, C^HjO^ 7m 168

Tellurium, Te 1 26 Tellurium(IV) oxide (paratellurite), Te02

(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 4ra 70 Terbium phosphide, TbP 5m 76 Terbium selenide, TbSe 5m 76 Terbium sulfide, TbS 5m 77 Terbium telluride, TbTe 5m 77 Terbium vanadate, TbVO< 5m 56 Thallium aluminum sulfate dodecahydrate,

TlAl(SOJ,-12HjO 6 53 ThalUum(I) arsenate, Tl,AsO„ 2m 37

Thallium(I) bromate, TlBrO, 8 60 ThalUum bromide, TlBr 7 57

Thallium(I) chlorate, TICIO, 8 61 ThalUum(I) chloride, TlCl 4 51 Thallium chloroplatinate, Tl^PtClj 5 70 Thallium chlorostannate, TljSnClj 6 54

Thallium chromate, TljCrO„ 3m 54 Thallium chromium sulfate dodecahydrate,

TlCr(SOJ,-12HjO 6 55 Thallium cobalt sulfate hexahydrate,

TljCo(S04)j-6HiO 7m 70 Thallium copper sulfate hexahydrate,

TljCu(S04)j-6HjO 7m 72

Thallium fluosilicate, Tl^SiP^ 6 56 Thallium gallium sulfate dodecahydrate,

TlGa(S0„)j-12H,0 6 57 Thamum(I) iodate, TlIO, 8 62

Thallium(I) iodide. Til (orthorhombic) 4 53 Thallium magnesium sulfate hexahydrate,

TljMg(SO,)^.6HjO 7m 74

Thallium manganese sulfate, TIjMHj (SO4),. . . 7m 76 Thallium nickel sulfate hexahydrate,

TljNi(SO„)j-6HjO 7m 78

Thallium(I) nitrate, TINO, 6 58 Thallium(IU) oxide, TljO, 2 28 ThalUumd) percholorate, T1C10„ 2m 38 Thalliumd) phosphate, Tl,PO^ 7 58 ThalUumdU) phosphate, TlPO, 7 59 Thalliumd) sulfate, Tl,SO, 6 59

m—Honogra ph 25. A mineral name in ( ) indicates a synthetic sample.

Vol. or sec. Page

Thallium(I) thiocyanate, TICKS 8 63 Thalliumd) 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

Thiiliiim 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. Si (cubic) 2 12 Tin, beta, Sn (tetragonal) 1 24 Tin arsenide, SnAs 4m 37 Tin(n) fluoride, SnFj , 3m 51 Tin(IV) iodide, SnI, 5 71 Tin(n) oxide, SnO 4 28 Tin(IV) oxide (cassiterite), SnOj 1 54 Tin(n) telluride, SnTe 7 61

Titanium, Ti 3 1 Titanium dioxide, brookite, TiOj (ortho- rhombic) 3ni 57 Titanium oxide (anatase), TiO^ (revised) .... 7m 82

Titanium oxide (rutile), TiO, (revised) 7m 83

Titanium(in) oxide, TiO,.,,, 9 59 Titanium silicide, TijSi, 8 64 Titanium sulfide, TiS^ 4m 72 Tungsten, W 1 28 Tungsten, W (reference standard) 4m 4 Tungsten sulfide (tungstenite), WSj 8 65 Uranium dioxide (uraninite), UOj 2 33 Uranium oxide, UO 5m 78 Uranium selenide, USe 5m 78 Uranium telluride, UTe 4m 73 Urea, CO(NH,), 7 61 VanadiumCV) oxide, V,0, 8 66

ytterbium arsenate, YbAsO„ 4m 38 ytterbium arsenide, YbAs nn 73 Ytterbium gallium oxide, Yb,Ga,(GaOJ Im 49 Ytterbium nitride, YbN 4m 74 Ytterbium oxide, YbjO^ 6m 80 Ytterbium selenide, YbSe 5m 79 Ytterbium telluride, YbTe 5m 79 Ytterbium(m) vanadate, YbVO^ 5m 58

Yttrium arsenate, YAsO, 2m 39 Yttrium arsenide, YAs 4m 74

Yttrium gallium oxide, Y,Ga,(GaOJ, Im 50 Yttrium oxide, YjO, 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, 5ra 59 Zinc, Zn 1 16 Zinc aluminate (gahnite), ZnAl^O, 2 38 Zinc antimony oxide, ZnSbjO, 4m 39 Zinc borate, ZnB,0, 1 83 Zinc carbonate, smithsonite, ZnCX), 8 69 Zinc cyanide, Zn(CN)j 5 73 Zinc fluoride, ZnF, 6 60 Zinc fluosilicate hexahydrate, ZnSiFj-eHjO . . 8 70 Zinc germaiiate, Zn^GeO^ 10 56 Zinc glutamate dihydrate, ZnC,H,N04-2Hp 7m 170 Zinc iodide, Znl, 9 60 Zinc molybdate. Zn^m^O, 7m t73 Zinc orthosilicate (willemite), Zn^SiO^ 7 62

184
CUMULATIVE INDEX-Continued

Vol. or sec. Zinc oxide (zincite), ZnO 2 Zinc pyrosilicate hydrate, hemimorphite,

ZTt^(OH\Sifi,-Ufi 2 Zinc selenide, ZnSe 3 Zinc sulfate (zinkosite), ZnSO< 7 Zinc sulfate heptahydrate (goslarite),

ZnSO^-THjO 8 Zinc sulfide (wurtzite), alpha ZnS (hexagonal) 2

m_Monograph 25. A mineral name in ( ) indicates a synthetic sample.

Page

25

62

2364

71

14

Vol. or

sec. Page

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(IOj), 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(SO„)j-4H20 7 66

CUMULATIVE ?

Vol. or sec Page

Alabandite, MnS 4 n

Alum, KA1(S0,)2-12H,0 6 36 Ammonia-niter, NH^NO, 7 4 .Anatase, TiO, (revised) 7m 82

j Andradite, CajFe^Si fl^^ 9 22

! Anglesite, PbSO< 3 67

j Anhydrite, CaSO„ 4 65

j Aphthitalite, K^NaiSO,)^ 6m 52

I Aragonite, CaCO, 3 53

] Argentite, Ag^S 10 51

I Arcanite, K^SO., 3 62

j Arsenolite, As^O, 1 51

j Aurostibite, AuSb^ 7 18

I .*,Azurite, Cu3(OH)2(CO,)2 10 30

t Barite, BaSO„ 3 65

\ Berlinite, AlPO„ 10 3 *Beryl, Be,Alj(Si03)5 9 13

" Bismite, (alpha) 61^03 3m 17

•i Bismoclite, BiOCl 4 54 Bismuthinite, Bi^S, (revised) 5m 13 *Bloedite, Na;Mg(SO,)2-4H20 6m 63 Bohmite, Al^Oj-H^O 3 38

I Bromellite, BeO 1 36 Bromyrite, AgBr 4 46

; *Brookite, TiO^ 3m 57

Brucite, Mg(OH)2 6 30

I Bunsenite, NiO 1 47

Calcite, CaCO, 2 51

' Calomel, Hg^Clj 1 72

I Cassiterite, SnO^ 1 54

i Celestite, SrSO., 2 61

j Cerargyrite, AgCl 4 44

j Cerianite, CeO^ 1 56 Cerussite, PbCOj 2 56

I 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

jl *Claudetite, As^Oj 3m 9 Clausthalite, PbSe 5 38

* Natural mineral, m—Monograph 25.

INDEX

Vol. or sec. Page

Cordierite, Mg2.Al,Si5 0,, (orthorhombic) Im 28

Cordierite, MgjAl^Si 50j,-(hexagonal) Im 29 Corundum, Alfi^ 9 3 Cotunnite, PbCl^ 2 45

Covellite, CuS 4 13 Cristobalite, (alpha or low) SiO^ (revised) ... 10 48

Cristobalite, (beta or high) SiO^ 1 42

Cryptohalite, (NH,)2SiF, 5 5 Cuprite, Cu^O 2 23 Diamond, C 2 5 *Diaspore, Alfi^-Bfi 3 41 Diopside, CaMg(SiO,)2 5m 17 Dravite, NaMg,Al,B,Si,02,(0H), 3m 47

*Enstatite, MgSiO, 6 32 Epsomite, MgSO,-7H20 7 30 Eschynite, CeNbTiO^ 3m 24

Ettringite, Al,0,.6Ca0.3S03-31H,0 8 3 Fluorapatite, Ca5P(PO,)j 3m 22

Fluorite, CaF^ 1 69

Forsterite, Mg^SiO, 1 83

Galaxite, MnAljO., 9 35 Galena, PbS 2 18 Gahnite, ZnAip, 2 38

Geikielite, MgTiOj 5 43

Gersdorffite, NiAsS Im 35

Glauberite, Na,Ca(S04)2 6m 59

Goslarite, ZnSO.,-7H20 8 71 Greenockite, CdS 4 15

Halite, NaCl 2 41 *Hemimorphite, Zn^(OH)jSij07-HjO 2 62

Hieratite, K^SiF^ 5 50 Huebnerite, MnWO, 2m 24 Humite, 3Mg2SiO,-MgF2 Im 30

lodyrite. Agl 8 51 Jacobsite, MnFe^O, 9 36 Langbeinite, KjMg2(SO,)3 6m 40

Litharge, PbO (red) 2 30 Lithiphosphate, Li,PO, 4m 21

Loellingite, FeAs^ 10 34 Magnesite, MgCO, 7 28 MagneUte, Fe,0, 5m 31 Malachite, CUj(OH)2C03 10 31 Manganolangbeinite, K2Mnj( 804)3 6m 43 Manganosite, MnO 5 45

Marshite, Cul 4 38

185
CUMULATIVE MINERAL INDEX-Continued

Vol. or sec. Page

Mascagnite, (NH,)2SO, (revised) 9 8 Massicot, PbO (yellow) 2 32

Matlockite, PbFCl 1 76 Metacinnabar, HgS 4 21 Miargyrite, AgSbS^ 5m 49

*Millerite, NiS Im 37 Minium, Ph,0^ 8 32 Molybdenite, MoS^ 5 47 Molybdite, MoO, 3 30 Montroydite, HgO (revised) 9 39

Mullite, 3Al,03.2Si02 3m 3 Nantokite, CuCl 4 35 *Newberyite. MgHPO.,-3HjO 7m 139

Niter, KNO, 3 58

Nitrobarite, Ba(NOj)j 1 81

Norbergite, Mg^SiO.-MgP^ 10 39 Oldhamite, CaS 7 15 Otavite, CdCO^ 7 11 Oxammite, (NH„)2CjO,-H20 7 5 Paratellurite, TeO^ 10 55

Paratellurite, TeO^ 7 56

Partridgeite, Mn.O, 9 37 Periclase, MgO 1 37 *Phenacite, Be^SiO, 8 11 Picrochromite, MgCr^O, 9 34

Portlandite, Ca(0H)2 1 58 Powellite. CaMoO^ 6 22

Pyrite. PeS, 5 29 Pyrope, Mg,Al2(SiO,)5 4m 24 Quartz, SiO^ (alpha or low) 3 24 Rammelsbergite, NiASj 10 42

Retgersite, NiSO,-6HjO 7 36 Rhodochrosite, MnCO, 7 32

Rutile, TiO^ (revised) 7m 83

Safflorite, CoFeAs^ 10 28 Sal-ammoniac, NH,C1 1 59 Sanmartinite, ZnWO< 2m 40

*Scheelite, CaWO, 6 23

Selenolite, SeO^ (revised) 7m 60

Vol. or

sec. Page

Sellaite, MgFj 4 33 Senarmontite, Shfi, 3 31

Skutterudite, CoAs, 10 21 •Smithsonite, ZnC03 8 69

•Sodalite, Na,SijA1^0„Clj 7m 158

Soda-niter, NaNO, 6 50

Sphalerite, ZnS 2 16 Spherocobaltite, C0CO3 10 24

Spinel, MgAljO^ 2 35

Stibnite, SbjS3 5 6

Stolzite, PbWO^ (revised) 5m 34

Strontianite. SrCO, 3 56

Struvite, MgNH^PO,-6HjO 3m 41

Sylvite, KCl 1 65

•Tellurite, TeO^ 9 57 Tellurobismuthite, Bi^Te, 3m 16 Tenoiite, CuO '. 1 49 Teschemacherite, NH^HCO, 9 5 Teschermigite, NH,Al(SO„)j-12HjO 6 3 Thenardite, Na^SO, 2 59 Thermonatrite, NajC03-HjO 8 54

Thorianite, ThO^ 1 57

Thortveitite, Sc^SijO, 7m 58 Tiemannite, HgSe 7 35 Topaz, AljSiO,(F,OH)j Im 4 Trevorite, NiFCjO, 10 44 Tungstenite, WS^ 8 65

Uraninite, UO, 2 33

Uvarovite, Ca,Crj(SiO,)3 10 17 Valentinite, Sb^O, 10 6 Villiaumite, NaF 1 63

Willemite, Zn^SiO,, 7 62

Witherite, BaCO, 2 54

Wulfenite, PbMoO„ 7 23

Wurtzite, ZnS 2 14 Xenotime, YPO, 8 67

Zincite, ZnO 2 25

Zinkosite, ZnSO„ 7 64 Zircon, ZrSiO,. 4 68

Natural mineral. M— Monagraph 25.

186


NBS TECHNICAL PUBLICATIONS

PERIODICALS

JOURNAL OF RESEARCH reports National

Bureau of Standards research and development in physics, mathematics, chemistry, and engineering.

Comprehensive scientific papers give complete details of the work, including laboratory data, experimental

procedures, and theoretical and mathematical analyses. Illustrated with photographs, drawings, and

charts. Published in three sections, available separately: • Physics and Chemistry

Papers of interest primarily to scientists working in these fields. This section covers a broad range of physical and chemical research, with major emphasis on standards of physical measurement, fundamental

constants, and properties of matter. Issued six times

a year. Annual subscription: Domestic, $9.50; for- eign, $11.75*. • Mathematical Sciences

Studies and compilations designed mainly for the mathematician and theoretical physicist. Topics in mathematical statistics, theory of experiment design,

numerical analysis, theoretical physics and chemistry, logical design and programming of computers

and computer systems. Short numerical tables. Issued quarterly. Annual subscription: Domestic,

$5.00; foreign, $6.25*. • Engineering and Instrumentation

Reporting results of interest chiefly to the engineer

and the applied scientist. This section includes many

of the new developments in instrumentation resulting

from the Bureau's work in physical measurement,

data processing, and development of test methods.

It will also cover some of the work in acoustics,

applied mechanics, building research, and cryogenic

engineering. Issued quarterly. Annual subscription:

Domestic, $5.00; foreign, $6.25*.

TECHNICAL NEWS BULLETIN

The best single source of information concerning the Bureau's research, developmental, cooperative and

publication activities, this monthly publication is designed for the industry-oriented individual whose

daily work involves intimate contact with science and

technology

for engineers, chemists, physicists, re- search managers, product-development managers, and

company executives. Annual subscription: Domestic,

$3.00; foreign, $4.00*.

• Difference in price is due to extra cost of foreign mailing. Order NBS publications from:

NONPERIODICALS

Applied Mathematics Series. Mathematical tables, manuals, and studies. Building Science Series. Research results, test methods, and performance criteria of building materials, components, systems, and structures. Handbooks. Recommended codes of engineering

and industrial practice (including safety codes) de- veloped in cooperation with interested industries,

professional organizations, and regulatory bodies. Special Publications. Proceedings of NBS conferences, bibliographies, annual reports, wall charts,

pamphlets, etc. Monographs. Major contributions to the technical

literature on various subjects related to the Bureau's

scientific and technical activities. National Standard Reference Data Series.

NSRDS provides quantitive data on the physical

and chemical properties of materials, compiled from

the world's literature and critically evaluated. Product Standards. Provide requirements for sizes, types, quality and methods for testing various industrial products. These standards are developed cooperatively with interested Government and industry groups

and provide the basis for common understanding of product characteristics for both buyers and sellers. Their use is voluntary.

Technical Notes. This series consists of communications and reports (covering both other agency and

NBS-sponsored work) of limited or transitory interest. Federal Information Processing Standards Publications. This series is the official publication within

the Federal Government for information on standards

adopted and promulgated under the Public Law

89-306, and Bureau of the Budget Circular A-86

entitled. Standardization of Data Elements and Codes

in Data Systems.

CLEARINGHOUSE

The Clearinghouse for Federal Scientific and

Technical Information, operated by NBS, supplies

unclassified information related to Government-generated science and technology in defense, space, atomic energy, and other national programs. For

further information on Clearinghouse services, write: Clearinghouse

U.S. Department of Commerce

Springfield, Virginia 22151

Superintendent of Documents

Government Printing Office

Washington, D.C. 20402
U.S. DEPARTMENT OF COMMERCE

WASHINGTON, D.C. 20230

OFFICIAL BUSINESS POSTAGE AND FEES PAID

U.S. DEPARTMENT OF COMMERCE