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NBS

PUBLICATIONS A111 00988703

NBS MONOGRAPH 25 —SECTION 16

J

U.S. DEPARTMENT OF COMMERCE / National Bureau of Standards

Standard X-ray Diffraction

Powder Patterns

100

U556

0.25-16

1979

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NATIONAL BUREAU OF STANDARDS

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G> dJOO

Standard X-ray Diffraction

Iv,^ls&

Powder Patterns \qr)q

Section 16— Data for 86 Substances

Marlene C. Morris, Howard F. McMurdie, Eloise H. Evans,

Boris Paretzkin, and Johan H. de Groot

International Centre for

Diffraction Data

Camden R. Hubbard and Simon J. Carmel

National Measurement Laboratory

National Bureau of Standards

Washington, D.C. 20234

U.S. DEPARTMENT OF COMMERCE,' Juanita M. Kreps, Secretary

Luther H. Hodges, Jr., Under Secretary

Jordan J. Baruch, Assistant Secretary for Science and Technology

NATIONAL BUREAU OF STANDARDS, Ernest Ambler, Director

Issued October 1979
Library of Congress Catalog Card Number: 53-61386

National Bureau of Standards Monograph 25

Section 16~Data for 86 Substances

Nat. Bur. Stand. (U.S.), Monogr. 25--Sec. 16, 190 pages (Oct. 1979)

CODEN: NBSMA6

U.S. GOVERNMENT PRINTING OFFICE

WASHINGTON: 1979

For sale by the Superintendent of Documents, U.S. Government Printing Office, Washington, D.C. 20234

Stock No. 003-003-02128-8, Price $5

(Add 25 percent additional for other than U.S. mailing)
CONTENTS

Page

Introduction

Experimental patterns:

Acetanilide, CgHgNO

Ammonium hydrogen arsenate, NH4H2ASO4...

Ammonium titanium fluoride, (NH4)2TiF6.

p-Anisic acid, CgHgOs

Antimonic acid, Hi4Sbi402i(0H)42

Antimony oxide, SbeOi3

Antimony tin, SbSn

Barium bromide hydrate, BaBr2*2H20

Barium chlorate, Ba(C103)2

Barium iodide hydrate, Bal2*2H20

Barium phosphate, Ba2P207 , (high form)..

Barium thiosulfate hydrate, BaS203-H20..

o-Bromobenzoic acid, C7H5Br02

Cadmium borate, CdB407

Cadmium phosphate, Cd2P207

Cadmium phosphate, Cd3(P04)2

Calcium aluminum iron oxide

(brownmillerite) , Ca4Al2Fe20io

Calcium boride, CaBg

m-Chlorobenzoic acid, C7H5CIO2

Chromium chloride hydrate, CrCl3*6H20. .

.

Chromium sulfate, Cr2(S04)3

Copper lead hydroxide sulfate,

linarite, CuPb (OH) 2 (SO4)

Dichlorotetraaquochromium (III) chloride

dihydrate, [Cr (HgO) 4CI2 ] CI • 2H2O

p-Fluorobenzoic acid, C7H5FO2

Gold chloride, AuCl

Iron phosphate hydrate (vivianite),

Fe3(P04)2-8H20

Iron sulfate, Fe2(S04)3

Lead bromide hydroxide, PbBr(OH)

Lithium calcium aluminum boron hydroxy

silicate, liddicoatite

,

Ca(Li,Al)3Al6B3Si6027(0,0H)3(0H,F) . .

.

Lithium chromium oxide hydrate,

Li2Cr04-2H20

Lithium tin oxide, Li2Sn03

Magnesium sulfate hydrate (kieserite)

,

MgS04-H20

Manganese phosphate, Mn3(P04)2

Manganese sulfate hydrate (szmikite),

MnS04-H20

Mercury sulfate, HgS04

Mercury sulfate, Hg2S04

Nicotinic acid, CeH5N02

Oxalic acid hydrate, C2H204*2H20

Picric acid, C6H3N3O7

Potassium chromium sulfate, KCr(S04)2.--

Potassium iron sulfate (yavapaiite)

,

KFe(S04)2

Potassium nitrosvl ruthenium chloride,

K2NORUCI5 '. Silver thiocyanate , AgCNS

Sodium aluminum fluoride (chiolite),

Na5Al3Fi4

Sodium borate, Na2B407

Sodium borate hydroxide hydrate (borax),

Na2B405(0H)2-8H20

7910

1113

14

1516

1718

1920

22

24

26

27

28

29

30

31

33

34

31

36

37

38

39

40

42

44

45

46

47

49

50

52

54

55

56

58

59

61

62

63

64

66

Sodium silicon fluoride (malladrite)

,

Na2SiF6 68

Sodium titanium oxide, Na2Ti307 69

Strontium chromium oxide, Sr2Cr04 71

Thallium, a-Tl 73

Thallium fluoride, TIF 74

Thallium hydrogen phthalate, C8H5O4TI... 75 Thallium oxide (avicennite) , TI2O3 77 Uric acid (phase 1), CSH4N4O3 78

Zinc chlorate hydrate, Zn(C104)2 -eHgO . . . 79

Zinc phosphate, 0(-Zn3(P04)2 80

Zinc phosphate, fB-Zn3(P04)2 81

Zinc phosphate, Y-Zn3(P04)2 83

Zinc phosphate hydrate (hopeite)

,

Zn3(P04)2-4H20 85

Calculated patterns:

Aluminum iron antimony oxide, bahianite,

AI5 . 66^60 . 09Sb2 . 95O16 87

Antimony iron titanium oxide hydroxide,

derbylite, SbFe4Ti30i3(0H) 89

Benactyzine hydrochloride, C20H26CINO3 . . 92

Beryllium calcium iron magnesium

aluminum phosphate hydroxide hydrate,

roscherite (monoclinic)

,

BegCa (Feo . 3Mgo . 7 ) 2AI0 . 6 7 (PO4) 3 (OH)

3

•2H20 96

Beryllium calcium manganese aluminum

iron phosphate hydroxide hydrate,

roscherite (triclinic)

,

Be4Ca2 (Mn3 ^ 9 iMg_04Ca. 05) (Al. 13^6.42

Mn,i2)(P04)6(0H)4-6H20 100

Calcium borate hydrate, hexahydroborite

,

Ca[B(0H)4]2-2H20 104

Calcium chromium iron titanium oxide,

loveringite, Ca _ 72RE _ 33 (Y ,Th,U,

Pb) .05Ti12.48Fe3.38Cr2.24Mg.92Zr.s8

A1.39V.2lMn.04038 106

Calcium hydrogen phosphate sulfate

hydrate, Ca2HP04S04 •4H2O 109

Cannabidiol, C2iH3o02 Ill

L-Cocaine hydrochloride, C j 7H22CINO4 . . . . 114

Codeine hydrobromide hydrate,

Ci8H22BrN03-2H20 117

Copper arsenate (trippkeite) , CUAS2O4... 120

a-Dihydrophyllocladene , hartite (or

bombiccite), C20H34 122

(-)-Ephedrine hydrocloride , CioHieClNO. . 124

Haloperidol, C21H23CIFNO2 127

Imipramine hydrochloride, CigH25ClN2 . . . . 129

Morphine hydrochloride hydrate,

Ci7H2oClN03-3H20 133

Naloxone hydrochloride hydrate,

Ci9H22ClN04-2H20 136

Palladium selenium (palladseite) , Pdi7Sei5 139

Phencyclidine hydrochloride, C17H26CIN. . 141

Phenobarbital , form III, C12H12N2O3 144

Potassium barium iron titanium oxide,

Kl . 16^30. 72^60 .36Ti5 . sgOis l47

Procaine hydrochloride, C 13H2 1CIN2O2 • . . 149

Psilocin, C12H16N20 152

Psilocybin methanolate, C13H21N2O4P 154

ill
CONTENTS - (continued)

Sodium barbital, CgHnNaNaOs 157

A®-Tetrahydrocannabinolic acid B,

160

Vinbarbital, form I, C11H16N2O3 162

Cuaulative indices

(Circular 539, Volumes 1-10 and

Monograph 25, Sections 1-16 inclusive)

1. Inorganic 164

2. Organic formula 179

3. Organic name 181

4. Mineral 183

iv
STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Previous work has been published as a book entitled Powder Diffraction Data from the Joint

Committee on Powder Diffraction Standards Associateship at the National Bureau of Standards (1976)

(JCPDS —International Centre for Diffraction Data, 1601 Park Lane, Swarthmore, PA 19081). The

volume is sold with an accompanying search manual, and contains 949 card images of patterns of

experimental data, published originally as Circular 539 (vols. 1-10) and Monograph 25, Sections 1-12,

and most of Section 13.

Individual copies of the Circular and Monograph are still available and may be obtained from

the National Technical Information Service, 5285 Port Royal Road, Springfield, VA 22161. If a publication listed below is identified with a number, it must be used in ordering. All are available

in hardcopy or microfiche; the price is not fixed and will be furnished on request.

NBS Publication Number NBS Publication Number

Circular 539, Volume 178 902 Monograph 25, Section 1 . . . . . . . PB 178 429

Volume 2 . . . . . . . .PB 178 903 Section 2 . , . . . . . .PB 178 430

Volume 3 . . . . . . . .PB 178 904 Section 3 . . . . . . . .PB 178 431

Volume 4 . . . . 178 905 Section 4 Volume 5 . . . . . . . .PB 178 906 Section 5 Volume 6 . . . . 178 907 Section 6 Volume 7 . . . . . . . .PB 178 908 Section 7 Volume 8 . . . . 178 909 Section 8 . . . . 194 872

Volume 9 . . . . . . . .PB 178 910 Section 9 . . . . ... COM 72- 50002

Volume 10. . . . 178 911 Section 10. . . . ... COM 72- 51079

Section 74- 50183

Section 12. . , . . . . COM 75- 50162

Section 13. . . . 254 073

Section 14. . . . 272 372

Section 287 182

Also, until the present supply is exhausted, the following issues are for sale from the Superintendent of Documents, U.S. Government Printing Office, Washington, DC 20402. Order by given catalog

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Section 12 SN 003-003-01376-5 1.50

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Section 15 SN 003-003-01986-1 4.00

STANDARD X-RAY DIFFRACTION POWDER PATTERNS

Section 16. Data for 86 Substances

by

Marlene C. Morris, Howard F. McMurdie, Eloise H, Evans,

Boris Paretzkin, and Johan H. de Groot

JCPDS - International Centre for Diffraction Data

and

Camden R. Hubbard and Simon J. Carmel

National Bureau of Standards

Standard x-ray diffraction patterns are presented for 86 substances. Fiftyeight of these patterns represent experimental data and 28 are calculated. The

experimental x-ray powder diffraction patterns were obtained with an x-ray diffractometer. All d-values were assigned Miller indices determined by comparison

with computed interplanar spacings consistent with space group extinctions. The

densities and lattice constants were calculated and the refractive indices were

measured whenever possible. The calculated x-ray powder diffraction patterns were

computed from published crystal structure data. Both peak height and integrated

intensities are reported for the calculated patterns.

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

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

INTRODUCTION

The Powder Diffraction File is a continuing

compilation of diffraction patterns gathered from

many sources. Produced and published by the i JCPDS—International Centre for Diffraction Data , the File is used for identification of crystalline

materials by matching d-spacings and diffraction

intensity measurements. Under the partial sponsorship of the JCPDS, the program at the National

Bureau of Standards contributes new data to this

File. Our work also aids in the evaluation and

revision of published x-ray data and in the development of diffraction techniques. This report presents information for 86 compounds (58 experimental

and 28 calculated patterns) , and is the twentysixth of the series of "Standard X-ray Diffraction

Powder Patterns

EXPERIMENTAL POWDER PATTERNS

CAS registry number . The Chemical Abstracts

Service Registry Number is included, when available,

to help identify the sample. This number forms the

basis for computer aided searching of Chemical

Abstracts.

^ JCPDS —International Centre for Diffraction Data,

1601 Park Lane, Swarthmore, PA. 19081. This

Pennsylvania non-profit corporation functions in

cooperation with the American Ceramic Society,

the American Crystallographic Association, the

American Society for Testing and Materials, The

Clay Minerals Society, The Institute of Physics,

the Mineralogical Association of Canada, the

Mineralogical Society of America, The Mineralogical

Society of Great Britain and Ireland, the National

Association of Corrosion Engineers, and the Soci^tS

Frangaise de Min§ralogie et de Cristallographie.

^See previous page for other published volumes.

Sample . The samples used to make NBS patterns were obtained from a variety of sources or were prepared in small quantities in our laboratory. Appropriate annealing or recrystallization of the samples

improved the quality of most of the patterns. A

check of phase purity was provided by indexing the

x-ray pattern.

Optical data . When reported, optical measurements were made by grain immersion methods, in white

light, using oils standardized in sodium light, in

the refractive index range 1.49 to 2.1 [Hartshorne

and Stuart, 1970].

The names of the sample colors were selected

from the ISCC-NBS Centroid Color Charts [1965].

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

mixed with an internal standard. Choice of the

standard was determined by the need for low angle

and unobstructed reflections. The amount of standard was estimated so that the intensity of its

strongest peak would be about equal to the intensity of the strongest peak of the sample.

To avoid errors associated with aberrations

at the very top of the peaks, the readings of 29 were taken at positions about 20% of the way down

from the top, and in the center of the peak width.

The Ka2 peaks were occasionally read to assist in

establishing a Kai peak position, but Ka2 peaks were not reported.

At low angles, Kai and Ka2 peaks were unresolved for both the sample and the internal standard. The internal standard corrections were established from the theoretical values for Kaj and were

applied to the unresolved low angle peaks, as well

as to the resolved Ka, peaks in the higher angle

regions. If the internal standard correction varied

along the length of the pattern, linear interpolations were used.

1
The internal standards used vere of high

purity (99.99%). The lattice constants used for

them at 25 °C are given in Table 1; the 29 angles were computed using cell dimensions uncorrected

for index of refraction.

Table 1

Calculated 26 Angles, CuKai X = 1.5A0598A

ntcx.

T.T W

0 a=j .LoDl^A

+.00004

a='» . OODDlA

+.00002

a=3

.

AjUooA

±.00004

110 40.262

111 38.112 28.443

200 58.251 44.295

211 73.184

990 oD . 7 70

310 100.632

311 11 .i,')^ 56.123

222 114.923 81.533

321 131.171

400 153.535 97.875 69.131

331 110.499 76.377

420 114.914

422 134.871 88.032

511/333 156.737 94.954

440 106.710

531 114.094

620 127.547

533 136.897

444 158.638

The new internal standard Si powder is avciilable as Standard Reference Material 640 [1974].

The lattice constant for the Si was refined from

multiple powder data measurements made with tungsten as an internal standard [Swanson et al.

,

1966]. Cell parameter data were also collected for

single crystal from the boules ground to prepare

the powder. The lattice parameters from the two methods agreed within 3 parts in 10^ [Hubbard et

al. 1975]. D-spacing results using SRM 640 will

be in agreement with patterns recorded in this

series of monographs since 1966.

All of our spacing measurements were recorded

at 25 ± 1 °C on a dif fractometer equipped with a focusing graphite or lithium fluoride crystal monochromator located between the sample and the scintillation counter. Pulse height discrimination was used as well. All measurements were performed

using copper radiation: XCCuKaj, peak)=1.540598A

[Deslattes and Renins, 1973].

Structure, lattice constants . The space

groups were listed with short Hennann-Mauguin symbols as well as the space group numbers given in

the International Tables for X-ray Crystallography,

Vol. I [1952].

Orthorhombic cell dimensions were arranged

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

et al. , 1944]. Monoclinic and triclinic lattice

constants were transformed if necessary in order

to follow the convention of Crystal Data [1973],

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

refinement was based only upon 20Q^3g values which

could be Indexed without ambiguity. The program

minimized the value 2^ (0obs~^calc) ^ • '^^^ estimated

standard deviations (e.s.d.'s) of the reciprocal

cell parameters were determined from the inverse

matrix of the normal equations. The program calculated the e.s.d.'s of the direct cell constants by

the method of propagation of errors. Since 1973,

the e.s.d.'s derived by the computer program have

been increased by 50% in order to reflect more

truly the uncertainty in the lattice constants. A similar increase should also be applied to all

lattice constants in earlier publications of this

series. The e.s.d.'s in the least significant fig- ures are given in parentheses following the lattice

constants

.

In indexing cubic patterns, multiple hki's were not utilized in the refinement or reported.

Instead, the single appropriate index having the

largest was listed. The number of significant

figures reported for d-values varied with the symmetry and crystallinity of each sample.

Densities . These were calculated from the

specified lattice constants, the Avogadro number

6.0220943 x 10^^ [Deslattes et al., 1974] and

atomic weights published by the International Union

of Pure and Applied Chemistry [1972]

.

Figure of merit . Several figures of merit

ratings are available for assessing indexed powder

data. M20 [de Wolff, 1968] is a criterion for the

reliability of the unit cell and indexing. A value

of M20 > 10 will guarantee the essential correctness

of the indexing provided there are not more than 2 spurious lines (X20 1 2) [de Wolff, 1968]. All

patterns reported in this publication have M20

between 20 and 233, and X20 = 0 unless noted otherwise. M20 was specified for any pattern indexed

with a cell derived only through computer indexing

from powder data, without further confirmation.

The accuracy and completeness of measured

interplanar spacings is conveniently reported as Fjj

[Smith and Snyder, 1979]. The format used in this

publication was = overall value (

| A20 | , NpQgg)

,

where N, the number of observed reflections was chosen as 30 or the maximum number of lines of the

pattern, if the entire pattern had fewer than 30

lines. The "overall value" was the figure of merit,

F]\j, as defined by Smith and Snyder [1979], and

|A20| was the average absolute magnitude of discrepancy between observed and calculated 20 values

for the N lines. Np^gg was the number of unique and

resolvable diffraction lines allowed in the space

group, up to the N'^^ observed and indexed line. In this publication, the value of Ffj ranged from 31 to 118, with an average value of 61 for the 58 patterns

from experimental data.

Intensity measurements . It was found that

samples which gave satisfactory intensity patterns

usually had an average particle size smaller than

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

In order to avoid the orientation effects which

occur when powdered samples are packed or pressed.

2
a sample holder was made that had in its top face a rectangular cavity which extended to one end of the

holder. To prepare the sample, a glass slide was clamped over the top face to form a temporary

cavity wall (see Figure 1) , and the powdered sample was allowed to drift into the end opening while

the holder was held in a vertical position.

With the sample holder returned to a horizontal

position, the glass slide was carefully removed so that the sample could be exposed to the x-ray beam

(see Figure 2) . If the sample powder did not flow

readily, or was prone to orient excessively,

approximately 50 volume percent of finely ground

silica-gel was added as a diluent. The intensities of the diffraction lines were measured as peak

heights above background and were expressed in percentages of the strongest line. Any intensity

larger than 20 was rounded to the nearer multiple

of 5. At least 3 patterns for intensity measurements were prepared for each sample to check reproducibility.

Reference Intensity Ratio, I/Icprundum . The

ref erence Intensity ratio, l/l^, has been def ined

as the direct ratio of the intensity of the strongest reflection of a sample, to the intensity of the

reflection 113 (hexagonal) of corundum (a-Al203)

[Visser and de Wolff, 1964]. In this publication,

the ratios I/Ij, were tabulated for copper Ka radiation, for a 1:1 mixture by weight of the sample

and corundum. Occasionally I/I^ was not determined

because it was not feasible.

A procedure has been adopted, to achieve

greater statistical accuracy [Hubbard and Smith,

1977]. For any weight fractions of sample and corundum, Xg and Xj, (x^ = 1-x^) , the intensities for

reflection h of the sample and k of corundum were

measured for several combinations of h and k usually

within the same region of 20 , to provide indications

of possible preferred orientation, extinction, or other systematic errors. The reference intensity

ratio is then given by

KILQl) ^T^^^^ ^^^^

1^(113) Xg l''^-'-(h) I(k)

and ( hn) indicates specifically which reflection

was chosen for tabulation purposes. For each of our patterns, the reflection ( hn ) will be the one with 1=100 since only copper radiation was used.

Typically, at least 3 sets of reflections and 2 mountings of the mixture were used to obtain 6 or more values for the reference intensity ratio, I/I . These values yield the tabulated average <(l/Ij,^.

From these data, the estimated deviation. A, was obtained from

I l(i/Vi-<i/Vl

1=1

where n is the number of measurements of the ref- erence intensity ratio. The estimated deviation in

the least significant figures is given in parentheses.

Format of tables . The printing of the data has

been computerized. Superimposed reflections were

treated in one of two ways . If a d-spacing had only

two possible indices, an M was added to the dspacing which was repeated on the next line, but

with the second index. However, if there were more

than two possible indices, a + sign was used in like manner. In both cases, the composite intensity was printed only once and aligned with the first reflection. The symbol "IL" in the intensity column was

used to indicate "less than 1."

CALCULATED POWDER PATTERNS

Since some substances of interest are not

readily available for experimental work, powder

patterns were calculated from published crystal

structure data. The FORTRAN program used for the

computations was developed by Clark et al. [1973]

and modified at NBS.

Lattice parameters . Before the computations

of the patterns, any necessary changes were made

3
in the lattice constants in order to make them

consistent with the revised value of X(CuKai)=

1.540598A [Deslattes and Henlns, 1973]. Both the

altered and the original published values are

given. A lattice constant arrangement which follows the convention of Crystal Data has been re- ferred to as the "CD cell." In several of the

calculated patterns, the literature lattice constants, the atom positions, and hence the final

patterns were not given in the CD arrangement.

For cross-reference purposes, the CD cell was calculated separately and included in the text.

Scattering factors , whenever possible, the same scattering factors were used which the author

of the reference article specified. Otherwise, the

factors were taken directly from the International

Tables for X-ray Crystallography, Vol. Ill, [1962].

The factors were corrected for dispersion if the

author had done so.

Thermal parameters . The computer program used

thermal parameter data of only two forms, the isotropic B's (A^) or the anisotropic

following expressions

(-B sin20)/x2

's in the

^- (h2 B 1

1 +k2 e 2 2+5' ^ B 3 3 +2hkB 1 2+2hJi S 1 3 +2kJl e 2 3 )

•

Other thermal parameters (e.g. U^j) were converted

to one of these two forms. The isotropic parameters were used directly, if given by the structure

reference. In a few of our patterns, anisotropic

parameters were also used directly as given by the

structure reference; in other work, instead of using

given anisotropic parameters, approximately equivalent isotropic values were substituted as defined

by:

B = 4

11 22 33

a*2 b*2 c*2

structural information . The atom positions

used in these calculated patterns varied somewhat

in the degree of reliability. In our text, when

the expression "the structure was determined by..."

was used, the atomic parameters in the reference

cited had been calculated from refinement of single

crystal data. Otherwise, the atomic positions had

been derived by analogy with similar compounds whose

structure was known. In cases where isostructural

relationships were used, the atoms were in fixed

special positions or the ionic radii were closely

related to the corresponding radii of the atoms in

the known structure.

Integrated intensities . The theoretical integrated intensity of reflection i on the "absoluterelative" scale is I|^^/K, as defined by Hubbard

et al. [1976] in the equation

where

F is the structure factor

T is the thermal correction

l+cos22e . ^ , , . . Lp = IS the Lorentz-polarization term

sln^ecose

M is the multiplicity for the reflection i

p is the linear absorption coefficient

V is the volume of the unit cell.

When the largest integrated intensity was assigned

a relative value of 100 and all other reflections were scaled relative to it, the intensities were

placed on the relative intensity scale (I^^^l) . Reflections with I^^-'- less than 0.7 were omitted.

Relative intensities were rounded to the nearest

integer value before being listed, except that for

phases whose structures were postulated or were

based on analogy, any intensity above 20 was rounded

further, to the nearer multiple of 5.

Scale factor (integrated intensities) . The

scale factor, y> was defined to convert the tabulated 1^^^ to the "absolute-relative" scale [Hubbard

et al. , 1976] . That is:

M'Lp' |F'T

200yV2

It' 12

and

^abs

Yl

rel

The primes denoted the values for the largest integrated intensity. In earlier Monographs (1969-1975),

a different scale factor, kj^gg, was reported which is

related to y.

_j. L_

BS

2uV^

From Y, the theoretical value of the Reference

Intensity Ratio, l/Ij,> was calculated:

I/I

PYP,

c c

where p is the density and the subscript c represents corundum (a-Al203).

For refined structures, the value of I/I^. was

given. For those phases whose structures were postulated or were based only on analogy to other

powder patterns, I/I^, V7as not included.

I/Ij, and Y are each based on the single

strongest reflection, not on the overlapping sum

of superimposed reflections.

Peak heights. The purpose of calculating

peak height intensity was to provide a tabulated

pattern similar to what might be obtained from

experimental dif fractometer measurements. For

each predicted reflection, Cauchy profiles centered

at both the ai and the 0.2 peak positions were calculated and summed, forming a simulated powder

pattern. The full width at half -maximum (FWTOI)

4
was allowed to vary to represent the changing FWHM

as a function of 26 . [The values of the FWHM vs

26 are given in Table 2.]. The resultant simulated powder pattern was then analyzed for peaks.

In the regions of the predicted reflections several reflections could have identical or similar 26 angles and produce only one composite peak in the

simulated pattern. The 28 angle of the composite

peak was assigned the hkH of the reflection

having the greatest contribution to the peak

height intensity. If any other peak contributed more than 10% of the intensity toward the composite peak height intensity, a plus sign(+) was

appended to the hkC

.

Peaks due solely to 02 lines were omitted.

If a composite peak was formed by the overlap of an ctj peak of reflection j_ with the a-i peak of

reflection i., the reflection 2_ was listed separately only if it contributed a significant intensity (>10%) at the composite peak location.

The peak search routine located peaks only at

26 angles which were a multiple of 0.02°.

Table 2

28 28 CuKai FWHM CuKaj FT^HM

0° 0.12° 140 0.230

20 .12 145 .255

40 .12 150 .285

60 .125 155 .315

80 .130 160 .360

100 .135 162.5 .410

120 .155 165 .500

130 .185

UNITS

In this publication the AngstriSm unit (1A=

100pm) was selected for presentation of the dspacings and lattice parameters to maintain con- sistency with (a) the earlier publications of

Standard X-ray Diffraction Powder Patterns (Circular 539 volumes 1-10 and Monograph 25 sections

1-15), (b) the publications of the International

Union of Crystallography: Acta Crystallographica

and the Journal of Applied Crystallography, and

(c) the continuing publication of cards and search

manuals of the Powder Diffraction File (now con- sisting of nearly 30,000 entries). The^PDF search

manuals are based on the d-spacings in A of the

three strongest lines. Consistent with the choice

of the A unit for length, the volume of the unit

cell is expressed in a3 (=1 X 10"3° m3). Other

reported parameters and their units are density in

g/cm^ (1 gm/cm^ = 10~^ kg/m^) and the linear absorption coefficient in cm~^

.

ACKNOWLEDGMENTS

We would like to thank Mary Owen of the JCPDS

Associateship for her assistance, particularly for

key-punching the data and helping with the proofreading of this manuscript. Appreciation is also

expressed to the Text Editing Facilities of the

National Measurement Laboratory of NBS for typing

the manuscript.

REFERENCES

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

J. Appl. Phys., 19, No. 8, 742.

Clark, C. M., Smith, D. K. , and Johnson, G. G. , Jr.

(1973) . A FORTRAN IV Program for Calculating

X-ray Powder Diffraction Patterns, Version 5,

Dept. of Geosciences, Pennsylvania State Univ.,

University Park, PA 16802.

Crystal Data (1973). (3rd. Ed. Published jointly

by the U.S. Department of Commerce, National

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

and the Joint Committee on Powder Diffraction

Standards, 1601 Park La., Swarthmore, PA 19081).

Deslattes, R. D. and Henins, A. (1973). Phys. Rev. Lett. 31, 972.

Deslattes, R. D., Henins, A., Bowman, H. A.,

Schoonover, R. M. , Carroll, C. L., Barnes, I. L.,

Machlan, L. A., Moore, L. J., and Shields, W. R. (1974) . Phys. Rev. Lett. 33, 463.

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

D. S. (1963), Report #PB 216188, U.S. Dept. of

Commerce, National Technical Information Center

5285 Port Royal Rd., Springfield, VA 22151,

$3.50.

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

and the Polarizing Miarosaope (Edward Arnold

and Co., London, 4th Ed.)

Hubbard, C. R., Evans, E. H., and Smith, D. K.,

(1976). J. Appl. Cryst., 9, 169.

Hubbard, C. R. and Smith, D. K. (1977). Advanaes

in x-ray Analysis, 20, (Plenum Publishing Corporation, 227 West 17th St., New York, NY 10011)

p. 27.

Hubbard, C. R., Swanson, H. E., and Mauer, F. A. (1975) . J. Appl. Cryst. 8, 45.

International Tables for X-ray Crystallography, I

(1952). (The Kynoch Press, Birmingham, Eng.),

Ibid. Ill (1962) pp. 202, 210, 213, 214.

International Union of Pure and Applied Chemistry

(1972). Pure Appl. Chem. 30, Nos. 3-4, 639.

ISCC-NBS Centroid Color Charts, SRM 2106, or Color

Kit, SRM 2107 which contains both SRM 2106 and

Color, an NBS Special Publication //SP 440. These

can be obtained from the National Bureau of

Standards, Office of Standard Reference Materials, Washington, D.C. 20234. Current prices

will be quoted on request.

Palache, C, Berman, H. and Frondel, C. (1944).

Dana's System of Mineralogy (John Wiley and

Sons, New York, 7th Ed.), I, 6. Smith, G. S. and Snyder, R. L. (1979).

J. Appl. Crystallogr. 12, 60. Standard Reference Material 640 (1974) , X-ray

Diffraction Standards, obtainable from the

National Bureau of Standards, Office of Standard Reference Materials, Washington, D.C.

20234. Current price will be quoted on request.

Swanson, H. E., Morris, M. C, and Evans, E. H. (1966). Nat'l Bur. Std. U.S. Monogr. 25, Sec. 4, 3. Vlsser, J. W. and de Wolff, P. M. (1964). "Absolute Intensities," Report 641.109, Technisch

Physische Dienst, Delft, Netherlands.

Wolff, P. M. de (1968). J. Appl. Crystallogr. 1,

108.

5

Acetanilide, CgHgNO

CAS registry no. 103-84-4

Sample

The sample is Standard Reference Material I4lc

of the National Bureau of Standards, obtained

from J. T. Baker Co., Phillipsburg, NJ. It

is used for checking microchemical procedures

for the determination of carbon, hydrogen and

nitrogen in organic matter.

Color

Colorless

Structure

Orthorhombic , Pcab (61), Z = 8. The structure

was determined by Brown and Corbridge [1954]

and refined by Brown [1966].

Lattice constants of this sample

a = 9.494(3) A

b = 19.645(4)

c = 7.995(2)

a/b = 0.4833

c/b = 0.4070

Volume 6 1491. A^

Density

(calculated) 1.204 g/cm^

Figure of merit

F30 = 56.3 (0.013,40)

Reference intensity

I/I , = 0.63(4) corundum

Additional patterns

1. PDF card 18-1501 [Billig, B. and Greenberg,

B., Polytechnic Institute of Brooklyn,

1965]

2. Morris et al. [1977]

References

Brown, C. J. (1966). Acta Crystallogr. 21,

442.

Brown, C. J. and Corbridge, D. E. C. (1954).

Acta Crystallogr. 7, 711.

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

,

Paretzkin, B. , de Groot, J. H. , Newberry,

R. , Hubbard, C. R. , and Carmel, S. J. (1977). Nat. Bur. Std. U.S. Monogr. 25, Sec. 14, 38.

0 CuKai \ = 1.540598 A; temp. 25±1 °C

Internal standard w, a = 3.

0 16524 A

0 d(A) I hkJi 29(°)

9.81 90 0 2 0 9.01

30 1 2 0

T T AT 12.97

c 0 / D . 04 d5 1 1 1 15 . 17

C TOO 30 1 2 11 T A£

1 7 . Oo

4.913 5 0 4 0 10 A / 18 . 04

4.749 6 2 0 0 18.67

4.469 30 1 3 1 19 . 85

4.360 30 1 4 0 20. 35

4. 273 8 2 2 0 20.77

4. 081 45 2 0 1 21 . 76

3.994M 60 0 0 2 22.24

z 1 1 ZZ . Z4

3 .917 55 A0 1 2 00 £ 0 ZZ . 08

0 0 0 1 A19 1 4 1 00 00 z3 . z3

i . 7o8 / A AO 0z 2 1 00 C A 23 . 59

3.700 100 0 2 2 24.03

3 . 620 30 1 1 2 24.57

3 . 448 55 1 2 2 25 . 82

3 . 411M 10 2 4 0 26 . 10

3 . 411M 0 3 2 26 . 10

3.305 7 1 5 1 26.96

3.210 20 1 3 2 27.77

3 . 09 /M 9

A0 4 2 00 OA 28 . 80

3 . 097M 1 6 0 28 . 80

2 . 773 5 z 3 2 32 . 26

1

.

694 5 2 6 0 33 . 23

2.658 2 3 4 0 33.69

2.597 8 2 4 2 34.51

2.549 7 1 7 1 35 . 18 2.543 8 1 1 3 35 .27 2.535 7 0 6 2 35 . 38

2.482 4 1 2 3 36.16

2 . 455 2 0 8 0 36 .58

2. z 5 2 3 7.21

0 0 T 0 c0 1 8 00 T OA 3 / . oO

2 . 355 2 3 5 1 38 . 18

2.308M 6 2 1 3 39.00

2.308M 4 2 0 39.00

2.297 7 0 7 2 39.18

2.277+ 6 3 6 0 39.55

2.277+ 4 0 1 39.55
Acetanilide, CgHgNO (continued)

d(A) I 20(°)

2.214 2 3 4 2 40.73

2.191 5 2 3 3 41.17

oZ

/ 3 1 2.148M 1 5 3 42.02

2.099 2 3 5 2 43.07

2.067 3 2 7 2 43.76

2.056 4 1 9 1 44.00

1

.

0 JOM 2 3 7 1 44 . 60

2.030M 4 1 2 44.60

2.027 4 3 1 3 44.67

1.969 3 4 5 1 46.05

1.965 2 0 10 0 46.17

1 OA 7M cJQj

oJoJ 40 . oZ 1.947M 1 1 4 46.62

1.923M 5 4 6 0 47.23

11 4 / . /.J 1.919 5 1 2 4 47.32

1.895M 4 2 6 3 47.98

1.895M 1 7 3 47.98

1.885M 5 3 8 1 48.24

1.885M 4 4 2 48.24

1.879 6 1 9 2 48.41

1.870 4 1 10 1 48.65

8
Ammonium Hydrogen Arsenate, NH4H2ASO4

Sample

The sample was obtained from Alfa Products,

Danvers, MA.

Color

Colorless

Structure

Tetragonal, I42d (122), 2=4, isostructural

with KH2PO4. The structure was determined

by Delain [1958] and refined by Khan and

Bauer [1973].

Lattice constants of this sample

a = 7.6978(6) A

c = 7.7193(7)

c/a = 1.0028

Volume o 457.41 a3

Density

(calculated) 2.308 g/cm^

Figure of merit

F30 = 76.2(0.012,32)

Reference intensity

I/I , = 4.3(2) corundum

Additional pattern

1. PDF card 1-775 [Hanawalt et al., 1938]

References

Delain, C. (1958). C. R. Acad. Sci. Ser. C 247 , 1451.

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

Khan, A. A. and Baur, W. H. (1973). Acta

Crystallogr. B29 , 2721.

0 CuKaj K = 1.540598 A; temp

.

25±1 "C

Internal standard Ag, a = 4.

0 08651 A

0 d(A) 1 hk£ 20(°)

5.450 80 1 0 1 16.25

3.847 65 2 0 0 23.10

3.143 100 2 1 1 28.37

2.725 15 2 u / 32.84

2.719 20 2 2 0 32.91

2.438 4 1 0 3 36.83

2.433M 4 3 1 0 36.92

2.433M 3 0 1 36.92

2.058M 45 3 2 1 43.96

2.058M 3 1 2 43.96

1.929 1 0 0 4 47.07

1.924 3 4 0 0 47.20

1.8166 9 3 0 3 50.18

1.8142 9 4 1 1 50.25

1.7252 10 2 0 4 53.04

1.7218M 12 4 0 2 53.15

1.7218M 4 2 0 53.15

1.6427M 12 3 2 3 55.93

1.6427M 3 3 55.93

1.5738 6 2 2 4 58.61

1.5106M 11 4 1 3 61.32

1.5106M 5 0 1 61.32

1.4058M 10 5 1 2 66.45

1.4058M 5 z 1 66.45

1.3629 6 4 0 4 68.83

1.3607 4 4 4 0 68.96

1.3231 2 3 0 5 71.21

1.3213 2 4 3 3 71.32

1.2847 5 4 2 4 73.68

1.2829 3 6 0 0 73.80

1.2519 4 1 1 6 75.95

1.2489M 7 6 1 1 76.16

1.2489M 5 3 2 76.16

1.2175M 4 6 0 2 78.50

1.2175M 6 2 0 78.50

1 1900 2 4 1 5 80 68

1 1877 1 5 4 1 80 87

1 1376 2 3 1 6 85 24

1 1352M 3 6 3 1 85 46

1 1352M 6 1 3 85 46

1 1120 IL 4 4 4 87 69

1 0917 IL 1 0 7 89 76

1 0886M 3 7 1 0 90 08

1 0886M 7 0 1 90 08

1 0675 2 6 4 0 92 37

1 0501 2 2 1 7 94 37

1 0476M 5 7 2 1 94 66

1 0476M 5 5 2 94 66

1 0296 2 6 2 4 96 86

1 0113 IL 7 0 3 99 23

9
Ammoniutn Titanium Fluoride, (NH4)2TiF6

CAS registry no. 16962-40-7

Sample

The sample was donated by Harshaw Chemical

Co. , Cleveland, OH.

Color

Colorless

Structure

Hexagonal, P3ml (164), Z = 1, isostructural

with KaGeFe [Cox and Sharpe, 1953].

Lattice constants of this sample

a = 5.9456(4) A

c = 4.8053(5)

c/a = 0.8082

Volume o 147.11 A^

Density

(calculated) 2.235 g/cm^

Figure of merit

F24 = 98.9 (0.010,25)

Reference intensity

^^"""corundum 1-38(7)

Reference

Cox, B. and Sharpe, A. G.(1953). J. Chem.

Soc. 1953, 1783.

0 CuKai X = 1.540598 A; temp

.

25±1 °C

Internal standard Ag, a — 4.

0 08651 A

0 d(A) I hk£ 20(°)

J . 1 J L

1 Of) 11 0 0 17.20

4.808 25 0 0 1 18.44

3.513 80 1 0 25.33

2.972 14 1 1 0 30.04

2.574 4 2 0 0 34.82

A9 ^^97 . DZ. / 11 1 1 35.49

2.402 7 0 0 2 37.41

2.269 85 2 0 \ 39.69

2.1767 7 1 0 2 41.45

1.9451 2 2 1 0 46.66

1 . ouou 1I nu 1 1 2 48.69

1.8035 14 2 1 1 50.57

1.7569 20 2 0 2 52.01

1.7165 1 3 0 0 53.33

1.6167 4 3 0 1 56.91

1.5293 2 1 0 3 60.49

1.5130 9 2 1 2 61.21

1.4863 10 2 2 0 62.43

1.4284 3 3 1 0 65.27

1.4197 4 2 2 1 65.72

1.4102 5 1 1 3 66.22

1.3964 3 3 0 2 66.96

1.3690 5 3 1 1 68.48

1.3601 5 2 0 3 68.99

10
p-Anisic Acid,

Synonym

1. 4-Methoxybenzoic Acid

CAS registry no. 100-09-4

Sample

The sample was NBS Standard Reference Material

142, a microanalytical standard for the methoxyl radical.

Color

Colorless

Structure

Monoclinic, P2i/a (14), Z = 4 [Rokade et al.,

1942] . A qualitative structure was done by

Richards [1956].

Lattice constants of this sample

a = 16.899(4) A

b = 10.971(3)

c = 3.976(2)

P = 95.41(2)°

a/b = 1.5403

c/b = 0.3624

Volume o 733.86 A^

Density

(calculated) 1.377 g/cm^

Figure of merit

F30 = 40.4(0.016,48)

Additional pattern

1. PDF card 11-765 [Institute of Physics,

University College, Cardiff, Wales, 1961]

References

Richards, J. P. G. (1956). Res. Appl. Ind.

9, S44.

Rokade, R. K. , Khabaria, R. H. , and Kapadia,

M. R. (1942). J. Univ. Bombay 11, 37.

CuKai \ = 1.540598 A; temp

.

25±1 °C

Internal standard Si, a = 5

.

0 43088 A

d(A) I hM 2e(°)

9.18 6 1 1 0 9.63

8.40 5 2 0 0 10.52

6.69 9 2 1 0 13.23

5.48 95 0 2 0 16. 15 5.221 25 1 2 0 16.97

4.598 3 2 2 0 19.29

3.924M 14 4 1 0 22.64

3.924M 3 2 0 22.64

3.720M 12 0 1 1 23.90

3.720M -2 0 1 23.90

3.569M 13 1 3 0 24.93

3.569M 1 1 1 24.93

3.523 100 -2 1 1 25.26

3.340 6 4 2 0 26.67

3.298 5 2 1 1 27.01

3.213M 3 5 1 0 27.74

3.213M 0 2 1 27.74

3.077 30 -2 2 1 29.00

2.983 2 3 1 1 29.93

2.921 3 -4 1 1 30.58

2.880 2 -3 2 1 31.03

2.869 2 5 2 0 31.15

2.802 3 6 0 0 31.91

2.754 3 4 0 1 32.48

2.745 2 0 4 0 32.60

2.707 1 1 4 0 33.06

2.673 5 4 1 1 33.50

2.626 2 1 3 1 34.12

2.606M 3 2 4 0 34.38

2.606M -2 3 1 34.38

2.512 3 2 3 1 35.72

2.496 3 6 2 0 35.95

2.474 4 5 3 0 36.28

2.465M 5 3 4 0 36.42

2 . 465M 4 2 1 36.42

2.416 1 -5 2 1 37.19

2.398 1 -6 0 1 37.47

2.392 1 5 1 1 37.57

2.365 1 3 3 1 38.01

2.348 3 7 1 0 38.31

2.297 2 4 4 0 39. 19 2.250 2 -1 4 1 40.05

2.240 1 5 2 1 40.22

2.227 1 6 3 0 40.48

2.207 1 -2 4 1 40.86

11
p-Anisic Acid, CgHgOs - (continued)

d(A) I hkJi 2e(°)

2.200M 1 7 2 0 40.99

2.200M 4 3 1 40.99

2.196 2 -6 2 1 41.06

Z . 1 /D i 1 J U H 1 . 't / 2.169 3 -5 3 1 41.61

2.149M 4 6 1 1 42.01

2.149M 2 4 1 42.01

2. 125M 2 5 4 0 42.51

2 . 125M 2 5 0 42 . 51

2. 102 3 8 0 0 43.00

2.065 3 8 1 0 43.81

2.043 2 3 5 0 44.31

2.037M 2 5 3 1 44.45

2 . 037M cD 2 1

/ / / c 2.008 1 7 3 0 45.11

1.999 1 -7 2 1 45.32

1.969 1 -2 0 2 46.05

1.964 2 8 2 0 46.19

1.961 2 6 4 0 46.25

1.945M 3 4 5 0 46.67

1.945M 4 4 1 46.67

12
Antimonic Acid, Hi4Sbi402i(0H)42

Sample

The sample was prepared by dissolving Sb metal

in warm HCl and HNO3 (both concentrated) . With

constant stirring, the solution was poured into

water at 80 °C. Stirring was continued over- night at 70 °C. The crystals formed were filtered off and dried in air at room temperature. The water content varies somewhat but

causes little change in the x-ray pattern [Abe

and Ito, 1968; Stewart et al., 1972]. The

material is often referred to as "Sb205 '41120 .

Color

Colorless

Structure

Cubic, Fd3m (227), Z = 1. The structure was determined by Baetsle and Huys [1968]. Dehydrated phases have powder patterns similar to that of Hi4Sbi402i (0H)42 in d-spacings and cell

size, but are quite distinct in relative intensities [Stewart et al., 1972].

Lattice constant of this sample

a = 10.3553(7) A

Volume o 1110.4 A^

Density

(calculated) 4.140 g/cm^^

Figure of merit

F20 = 54.9(0.012,31)

Reference intensity

I/I , = 3.49(10) corundum

Additional patterns

1. PDF card 20-111, labeled Sb205-4H20 [Baetsle

and Huys, 1968]

2. PDF card 21-803, labeled Sb205-4H20 [Abe

and Ito, 1968]

3. Natta and Baccaredda [1936]

4. Hanawalt et al. [1938]

References

Abe, M. and Ito, T. (1968). Bull. Chem. Soc.

Jap. 41, 333.

Baetsle, L. H. and Huys , D. (1968). J. Inorg.

Nucl. Chem. 30, 639.

Hanawalt, J. D., Rinn, H. W. , andFrevel, L. K. (1938). Ind. Eng. Chem. Ed. 10, 457.

Natta, G. and Baccaredda, M. (1936). Gazz.

Chim. Ital. 66, 308.

Stewart, D. J., Knop, 0., Ayasse, C, and

Woodhams, F. W. D. (1972). Can. J. Chem.

50, 690.

CuKoi X = 1.540598 A; temp. 25±1 °C

o Internal standard W, a = 3.16524 A

0 d(A) I hk£ 20(°)

5.993 100 1 1 1 14.77

3.123 70 3 1 1 28.56

2 . 989 90 2 2 2 29 . 87

2.590 20 4 0 0 34.61

2 . 376 10 3 3 1 37.83

2.115 3 4 2 2 42.72

1.9928 17 5 1 1 45.48

1 .8302 35 4 4 0 49 . 78

1 . 7503 20 5 3 1 52 . 22

1.5789 10 5 3 3 58 . 40

1 . 5607 25 6 2 2 59 . 15 1.4950 6 4 4 4 62.03

1.4506 12 7 1 1 64.15

1.3479 10 7 3 1 69.71

1.1877 7 6 6 2 80.87

1.1576 6 8 4 0 83.43

1.1366 4 9 1 1 85 . 33

1.0856 2 9 3 1 90.40

1.0569 3 8 4 4 93.58

1.0408 4 7 7 1 95.48

13
Antimony Oxide, SbeOis

CAS registry no. 12165-47-8

Sample

The sample was prepared by heating antimonic

acid (Hi4Sbi402i(0H)42) at 780 °C for 30

minutes

.

Color

Colorless

Structure

Cubic, Fd3m (227), Z - U. Defect pyrochlore

structure [Stewart et al., 1972]. This material has been reported as Sb205 [Swanson et al.,

1960] and as SbsOeCOH) (stibiconite) [Dihlstrom and Westgren, 1937]. The composition of

the mineral stibiconite is uncertain [Vitaliano

and Mason, 1952]

.

Lattice constant of this sample

a = 10.3060(2) A

Volume o 1094.6 A^

Density

(calculated) 5.696 g/cra^

Figure of merit

F30 = 71.6(0.010,40)

Additional patterns

1. PDF card 11-690 [Swanson et al., 1960]

called Sb205

2. PDF card 16-938 [Dihlstrom and Westgren,

1937] called Sb306(0H)

3. PDF card 21-51 [Ito et al., Tokyo Institute

of Technology, 1966]

.

4. Natta and Baccaredda [1936]

5. Stewart et al. [1972]

References

Dihlstrom, K. and Westgren, A. (1937). Z. Anorg. Allg. Chera. 235, 153.

Natta, G. and Baccaredda, M. (1936). Gazz.

Chim. Ital. 66, 308.

Stewart, D. J., Krop, 0., Ayasse, C, and

Woodhams, F. W. D. (1972). Can. J. Chem.

50, 690.

Swanson, H. E., Cook, M. I., Evans, E. H. , and

de Groot, J. H. (1960). Nat. Bur. Stand.

U.S. Circ. 539, 10, 10. Vitaliano, C. J. and Mason, B. (1952). Amer. Mineral. 52, 982.

0 0 CuKoii \ - 1.540598 A; temp. 25±1 C

Internal standard W, a 3

.

0 16524 A

c(A) I hk2 20(°)

5 .949 25 1 1 1 14.88

3. 108 20 3 1 1 28.70

2.976 100 2 2 2 30.00

2.577 30 4 0 0 34.78

2.365 4 3 3 1 38.02

2.1022 2 4 2 2 42.99

1.9833 6 5 1 1 45.71

1.8213 25 4 4 0 50.04

1.7416 8 5 3 1 52.50

1 .6293 IL 6 2 0 56.43

1.5716 2 5 3 3 58.70

1 .5535 30 6 2 2 59.45

1.4876 9 4 4 4 62.37

1 . 4432 8 5 5 1 64.52

1.3416 6 7 3 1 70.08

1.2885 4 8 0 0 73.43

1.2592 1 7 3 3 75.43

1 . 1902 1 7 5 1 80.66

1 . 1822 8 6 6 2 81.32

1.1522 8 8 4 0 83.91

1.1313 4 9 1 1 85.83

1 .0805 3 9 3 1 90.94

1 .0519 6 8 4 4 94. 16 1.0360 3 7 7 1 96.07

.9965 2 9 5 1 101.25

.9918 4 10 2 2 101.92

.9611 3 9 5 3 106.54

.9291 1 11 1 1 112.00

.9109 2 8 8 0 115.49

.9004 6 9 7 1 117.63

.8742 6 9 7 3 123.57

.8710 8 10 6 2 124.35

.8588 6 12 0 0 127 .51 .8500 3 11 5 1 129.98

.8277 2 11 5 3 137.06

.8148 5 12 4 0 141.96

.8072 2 9 9 1 145.20

14
Antimony Tin, SbSn

CAS registry no. CuKOi \ - 1.540598

0A; temp . 25±1oC 28980-49-6 o Internal standard W, a = 3 . 16524 A Sample

The sample was made by melting Sn and Sb to- d(A) I hkl 20(°)

gether above 1100 °C in air. It was then

quenched by pouring out onto a slab, and 3 067 100 1 0 1 29 09

ground. This phase has a homogeneity range Z 1 7o 30 0 1 2 41 46

of 45-55 percent Sb [Hagg and Hybinette, 2 162 30 1 1 0 41 74

1935]

.

1 7837 8 0 0 3 51 17

± 7 A7Q 14 0 2 1 J i DD Color

Black 1 5343 8 2 0 2 60 27

1 3757 8 1 1 3 68 10

Structure 1 3683 10 2 1 1 68 52

Hexagonal, R''~'=', Z = 3. This phase was studied 1 2589 3 1 0 4 75 45

by Hagg and Hybinette [1935]. These authors 1 2512 7 1 2 2 76 00

reported a rhombohedral cell with both a and

c doubled. No lines were found in the authors' 1 0878 1 0 2 4 90 16 pattern or the NBS pattern that required the 1 0814 1 2 2 0 90 85

larger cell. This phase has been considered 1 0225 2 3 0 3 97 76

cubic [Osawa, 1929] and [Bowen and Jones, 1 0200 3 1 3 1 98 09

1931]

.

lattice constants of this sample

a = 4.3255(3) A

c = 5.3465(8)

c/a = 1.2360

Volume o 86.6 A3

Density

(calculated) 13.827 g/cm^

Figure of merit

Fi4 = 67.4(0.013,16)

Reference intensity

I/I , = 2.34(12) corundum

Polymorphism

SbSn transforms to a different phase at 320 °C

[Iwase et al. , 1931] .

Additional patterns

1. PDF card 1-830 [Hanawalt et al., 1938]

2. Hagg and Hybinette [1935]

References

Bowen, E. G. and Jones, W. M. (1931). Phil.

Mag. 12, 441.

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

Hagg, G. and Hybinette, A. G. (1935). Phil.

Mag. Series 7, 20, 913.

Iwase, K., Aoki , N. , and Osawa, A. (1931). Sc. Rep. Tohoku Imp. Univ. 20, 353.

Osawa, A. (1929). Nature 74, 14.

15
Barium Bromide Hydrate, BaBr2-2H20

CAS registry no. 7791-28-8

Sample

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

Color

Colorless

Optical data

Biaxial (-)

,

N =1.748.

V

N 1.720, N„ = 1.732,

2V is large.

Structure

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

was determined by Bang [1961].

Lattice constants of this sample

a = 10.442(2) A

b - 7.207(1)

c = 8.384(2)

P = 113.61(2)°

a/b

c/b

1.4489

1.1633

Volume o 578.1 a3

Density

(calculated) 3.828 g/cm^

Figures of merit

F30 = 82.2(0.011,32)

M20 = 43.8

Reference intensity

I/I corundum 4.3(2)

Reference

Bang, E. (1961). Mat. Fys . Medd. Dan. Vid.

Selsk. 33, no. 4, 1.

0 CuKOi k = 1.540598 A; temp

.

25±1 °C

Internal standard Si, a = 5.

0 43088 A

d(A) I hk£ 20(°)

5.77 25 1 1 0 15.35

5.264 20 -1 1 1 16.83

4.790 2 2 0 0 18.51

4. 158 6 1 1 1 21.35

3.842M 30 0 0 2 23.13

3.842M -2 0 2 23. 13 3.623 10 -1 1 2 24.55

3.606 16 0 2 0 24.67

3.265 7 0 2 1 27.29

3.134 1 -3 1 1 28.46

2.937 25 -2 2 1 30.41

2.916 45 3 1 0 30.63

2.890M 100 1 1 2 30.92

2.890M -3 1 2 30.92

2.629M 11 0 2 2 34.08

2.629M -2 2 2 34.08

2.582 11 -1 1 3 34.72

2.539M 1 2 0 2 35 . 32

2.539M -4 0 2 35.32

2.504 16 2 2 1 35.84

2.446 3 3 1 1 36. 71 2.410 6 -3 1 3 37.28

2.391 20 4 0 0 37.58

2.329 3 1 3 0 38.62

2.293 16 -1 3 1 39.26

2. 194 3 -2 2 3 41 . 11

2. 171 4 1 3 1 41 .57

2. 155 2 1 1 3 41 .89

2. 107 6 -4 2 1 42.89

2.096 14 -2 0 4 43.13

2.085 15 -1 3 2 43.36

1.993 4 4 2 0 45 .48 1.981 3 -5 1 1 45.76

1 . 977 3 -3 3 1 45.86

1.970M 4 -1 1 4 46.03

1.970M -3 1 4 46.03

1.911+ 9 -4 2 3 47 .53 1.911+ 1 3 2 47 .53 1.886 3 -5 1 3 48.22

1.8125M 9 -1 3 3 50.30

1.8125M -2 2 4 50.30

1.7896 1 4 2 1 50.99

1.7641 2 3 3 1 51.78

1.7407M 8 4 0 2 52.53

1 . 7407M r -0 0 2 CO CO

1.7182 2 2 2 3 53.27

1.7023M 9 1 1 4 53.81

1.7023M -5 1 4 53.81

1.6858 5 2 4 0 54.38

1.6579 1 5 1 1 55.37

16
Barium Chlorate, 63(0103)2

CAS registry no. 13477-00-4

Sample

The sample was prepared by heating

Ba(C103)2*H20 at about 250 °C for 15 hours.

Color

Colorless

Structure

Orthorhombic . The crystal system aspect is

apparently F^^" and Z is assumed to be 8. The

cell was determined from the Visser program

[1969] .

Lattice constants of this sample

a = 11.782(3) A

b = 13.264(3)

c = 7.727(2)

a/b = 0.8883

c/b = 0.5826

Volume o 1207.5 A^

Density

(calculated) 3.347 g/cm^ (assuming Z = 8)

Figure of merit

F30 = 52.2(0.014,41)

Additional pattern

1. PDF card 1-530 [Hanawalt et al., 1938],

data appears to be for Ba(C104)2

References

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

Visser, J. W. (1969). J. Appl. Crystallogr. 2,

89.

CuKc(i k = 1.540598 A; temp. 25±1 °C

o Internal standard Si, a = 5 43088 A

0 d(A) I hk£ 20(°)

5 . 80 80 1 1 1 15 . 27

4 . 401 8 2 2 0 20 . 16

3.651 60 1 3 1 24.36

3.385 95 3 1 1 26.31

3.337 100 0 2 2 26 .69

3.318 45 0 4 0 26 . 85

3.232 25 2 0 2 27 .58

2.945 20 4 0 0 30.33

2.904 9 2 2 2 30.76

2.889 7 2 4 0 30.93

2 . 745 35 3 3 1 32.59

2 . 473 20 1 1 3 36.30

2.454 10 1 5 1 36.59

2.314 30 2 4 2 38.88

2 . 221 13 5 1 1 40.59

2 . 210M 50 0 6 0 40 . 80

2 . 210M 4 2 2 40 . 80

2.188 14 1 3 3 41.22

2.126 20 3 1 3 42.49

2. 114 25 3 5 1 42 . 73

2 . 070 8 2 6 0 43 . 70

2 . 007 3 5 3 1

/ C 1 / 45 . 14 1.936 14 3 3 3 46.89

1.919 12 0 6 2 47.34

1 . 884 9 6 2 0 48 . 28

1 0 o£ 0

I

.

ozoo 9 1

r5

0J 4y . 80

1 . 8200 10 1 7 1 50 . 08

1.7695 15 2 2 4 51.61

1.7509 5 6 0 2 52.20

1 . 7239 5 1 3 53 . 08

1.7188 5 5 5 1 53.25

1.6716 11 3 5 3 54.88

1.6685 13 0 4 4 54.99

1.6319 4 7 1 1 56.33

1.6154 4 4 0 4 56.96

1.6081 6 4 6 2 57.24

17
Barium Iodide Hydrate, Bal2-2H20

CAS registry no. 7787-33-9

Sample

The sample was made by slow evaporation of an aqueous solution of Bal2 at about 60 °C.

Color

Strong yellowish brown

Structure

Monoclinic, I2/a (15), Z = 4, by analogy with

the powder pattern for BaBr2*2H20. The axial

ratios confirmed those given by Groth [1906].

The equivalent C-centered cell is a = 11.090(2)

b = 7.634(1), c = 8.656(2), p = 112.98(2)°.

Lattice constants of this sample

a = 11.089(2) A

b = 7.634(1)

c = 8.656(2)

P = 112.96(2)°

a/b = 1.4526

c/b = 1.1339

Volume o 674.7 A3

Density

(calculated) 4.206 g/cm^

Figure of merit

F30 = 68.5(0.012,38)

Reference intensity

I/I , = 3.4(2) corundum

Reference

Groth, P. (1906). Chemische Krystallographie

I^ (Engelmann, Leipzig, Germany), p. 242.

0 CuKo(i \ = 1.540598 A; temp . 25±1 °C

Internal standard W, a = 3 .16524

0A

d(A) I hkje 20(°)

6.12 9 1 1 0 14.47

5.518 16 0 1 1 16.05

5.110 3 2 0 0 17.34

4.386 3 -2 1 1 20.23

3.980M 25 0 0 2 22.32

3.980M -2 0 2 22.32

3.819 30 0 2 0 23.27

3.765 19 -1 1 2 23.61

3.443 2 -1 2 1 25.86

3. 108M 60 3 1 0 28.70

d(A) I hkS, 20(°)

3.108M 1 2 1 28.70

3.058 30 2 2 0 29.18

3.031M 100 1 1 2 29.45

3.031M -3 1 2 29.45

2.756M 14 0 2 2 32.46

2.756M -2 2 2 32.46

2.676+ 10 -2 1 3 33.46

2.676+ 2 0 2 33.46

2.655 13 -3 2 1 33.73

2.599 2 -4 1 1 34.48

2.554 15 4 0 0 35.11

2.468 4 1 3 0 36.37

2.423 12 0 3 1 37 .07 2.299 2 -2 3 1 39.16

2.239 3 3 2 1 40.25

2. 193+ 12 -1 3 2 41 . 13

2.193+ 2 2 2 41 . 13

2. 164 11 -2 0 4 41.71

2. 122 5 4 2 0 42.56

2.110 2 4 1 1 42.82

2.039+ 3 -1 1 4 44.39

2.039+ -3 1 4 44.39

2.016M 9 1 3 2 44.93

2.016M -3 3 2 44.93

2.005 6 1 2 3 45.18

1.9735 3 5 1 0 45.95

1.9092 3 0 4 0 47.59

1.9017 5 -5 2 1 47.79

1.8828 7 -2 2 4 48.30

1.8722 2 -4 3 1 48.59

1 .8466M 10 4 0 2 49 . 31 1.8466M -6 0 2 49.31

1.8068 3 -5 2 3 50.47

1 .7972 3 1 4 1 50.76

1.7876 6 2 4 0 51.05

1.7760M 10 1 1 4 51 .41 1.7760M -5 1 4 51.41

1.7657+ 5 0 2 4 51.73

1.7657+ -4 2 4 51.73

1.7364 1 -6 1 3 52.67

1.7011 1 6 0 0 53.85

1.6953 4 -3 4 1 54.05

1.6621+ 14 4 2 2 55.22

1 .6621+ -6 2 2 55.22

1.6505M 4 2 0 4 55.64

1.6505M -6 0 4 55.64

1.6389M 1 5 2 1 56.07

1 .6389M -4 1 5 56.07

1.6156 IL 3 2 3 56.95

1.5921 5 5 3 0 57.87

1.5706 1 3 4 1 58.74

1.5531+ 6 6 2 0 59.47

1.5531+ 2 4 2 59.47

1.5500+ 5 5 1 2 59.60

1.5500+ -7 1 2 59.60

IS
Barium Phosphate, Ba2P207, (high form)

CAS registry no. 13466-21-2

Sample

The sample was prepared by heating BaCOs with

H4P2O7 at 950 °C for 1 hour, grinding and heating a few minutes at 1100 °C. Chemical analysis of material dried at 100 °C gave BaO as 68.25 percent and P2O5 as 31.12 percent. The

theoretical composition for Ba2P207 gives

BaO = 68.4 percent and P2O5 = 31.6 percent.

Color

Colorless

Optical data

Uniaxial (+), N = 1.595, N = 1.600

' o ' e Structure

Hexagonal. The crystal system aspect is apparently P63"* and Z is assumed to be 3. The cell was determined from the Visser [1969] program.

Ranby et al. [1955] proposed an ortho rhombic

cell for this phase. It did not fit our data.

Mehdi et al. [1977] proposed a different

orthorhombic cell which did not properly fit

his data or ours.

Lattice constants of this sample

a = 9.4175(8) A

c = 7.081(1)

c/a = 0.7519

Volume o 543.85 A3

Density

(calculated) 4.109 g/cm^, assuming Z = 3.

Figures of merit

-30 ho

54.8(0.012,46)

58.7

Reference intensity

I/I . = 4.3(2) corundum

Polymorphism

Below about 725 °C, Ba2P207 forms an a phase,

isostructural with a-Ca2P207 [McCauley and

Hummel, 1968; Ranby et al., 1955].

Additional patterns

1. PDF card 9-45 [Langguth et al., 1956]

2. Mehdi et al. [1977]

3. Ranby et al. [1955]

References

Langguth, R. P., Osterheld, R. K., and KarlKroupa, E. (1956). J. Phys . Chem. 60, 1335.

McCauley, R. A. and Hummel, F. A. (1968).

Trans. Brit. Ceram. Soc. 67, 624.

Mehdi, S., Hussain, M. R. , and Rao, B. R. (1977). Indian J. Chem. ISA, 820.

Ranby, P. W. , Mash, D. H. , and Henderson, S. T. (1955). Brit. J. Appl. Phys. 6, Sup 4, S18.

Visser, J. W. (1969). J. Appl. Crystallogr. 2, 89.

0 CuKWi k = 1.540598 A; temp. 25±1 °C

Internal standard Si, a = 5.

0 43088 A

d(A) I hk£ 2e(°)

5.346 4 1 0 1 16.57

4.709 1 1 1 Q 18.83

3.923 100 1 1 1 22.65

3.539 25 0 0 2 25.14

3.084 7 2 1 0 28.93

2.833 35 1 1 2 31.56

2.719 25 3 0 0 32.91

2.355 16 2 2 0 38.18

2.325 20 2 1 2 38.69

2.262 10 3 1 0 39.82

2.235 13 2 2 1 40.33

2. 156M 18 3 0 2 41.87

2.156M 3 1 1 41.87

2.110 17 1 1 3 42.82

2.043 40 2 0 3 44.30

2.038 40 4 0 0 44.42

1.960M 7 2 2 2 46.28

1.960M 4 0 1 46.28

1.907 3 3 1 2 47.66

1.8711 4 3 2 0 48.62

1.8092 7 3 2 50.40

1.7705 5 0 0 4 51.58

1.7258 3 4 1 1 53.02

1.6671 2 2 2 3 55.04

1.6338 4 J I 3 56.26

1.5896M 5 4 1 2 57.97

1.5896M 5 0 1 57.97

1.5694 1 3 3 0 58.79

1.5415 5 4 2 0 59.96

1.5327 3 3 3

11 60.34

1.5055 IL 4 2 1 61.55

1.4829 4 3 0 A 62.59

1.4653 3 5 1 0 63.43

1.4340 4 5 1 1 64.98

1.4210 3 4 1 3 65.65

1.4130 3 4 2 2 66.07

1.3938 1 3 1 4 67.10

1.3540 3 5 1 2 69.35

1.3413M 1 5 0 3 70.10

1.3413M 4 3 0 70.10

1.3380 2 2 0 5 70.30

1.3170 2 4 3 1 71.59

1.2903 1 4 2 3 73.31

1.2856 2 3 2 4 73.62

19
Barium Thiosulfate Hydrate, BaS203*H20

CAS registry no. 13466-25-6

Sample

The sample was made by adding a concentrated

solution of Na2S203 to a similar hot solution

of BaCl2. The solution was then cooled.

This produced small plates. When the pure

material was dissolved in water and the

liquid allowed to evaporate at room temperature, small needles were formed. The

intensities were determined on a mixture of

the crystal types.

Color

Colorless

Structure

Orthorhombic, Pnca (60), Z = 8. The structure of BaS203'H20 was studied by Nardelli

and Fava [1962]

.

Lattice constants of this sample

a = 7.386(1) A

b = 20.050(3)

c = 7.191(2)

a/b = 0.3684

c/b = 0.3587

Volume 0 1064.9 A^

Density

(calculated) 3.337 g/cm^

Figure of merit

Fao = 51.4 (0.015,40)

Additional pattern

1. PDF card 1-42 [Hanawalt et al., 1938]

References

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

L. K. (1938). Ind. Eng. Chem. Anal. Ed.

10, 457.

Nardelli, M. and Fava, G. (1962). Acta

Crystallogr. 15, 477.

CuKai K = 1.540598 A; temp. 25±1 °C

Internal standard Ag, a =- 4 08651 A

d(A) I hk£ 20(°)

10.04 9 0 2 0 8.80

5.018 60 0 4 0 17.66

4.900 7 0 3 1 18.09

4.588 35 1 2 1 19.33

4.085 5 1 3 1 21.74

3.694 50 2 0 0 24.07

3.630 50 2 1 0 24.50

3.594M 100 0 0 2 24.75

3.594M 1 4 1 24.75

3.501 10 0 5 1 25.42

o d(A) I hk£ 20(°)

3.468 20 2 2 0 25.67

3.386 25 0 2 2 26.30

3.342 75 0 6 0 26.65

3.244 11 2 1 1 27.47

3.235M 16 1 0 2 27.55

3.235M 2 3 0 27.55

3.190 25 1 1 2 27.95

3.162 5 1 5 1 28.20

3.077 8 1 2 2 29.00

2.973 16 2 4 0 30.03

2.922 25 0 4 2 30.57

2.748 10 2 4 1 32.56

2.715M 12 1 4 2 32.97

2.715M 2 5 0 32.97

2.661 11 0 7 1 33.65

2.577 35 2 0 2 34.78

2.554 30 2 1 2 35.11

2.508 30 0 8 0 35.78

2.479 55 2 6 0 36.21

2.449 55 0 6 2 36.66

2.382 6 0 1 3 37.73

2.343 6 2 6 1 38.39

2.314 16 3 1 1 38.88

2.292 20 2 4 2 39.28

2.263 45 2 7 0 39.80

2.254M 55 1 8 1 39.96

2 . 254M 0 3 3 39.96

2.223 30 1 2 3 40.55

2.199 18 3 3 1 41.01

2.166 14 2 5 2 41.66

2.146 10 1 7 2 42.08

2.128 2 0 9 1 42.45

2.112 7 3 4 1 42.78

2.076 15 1 4 3 43.56

2.057M 10 0 5 3 43.99

2.057M 0 8 2 43.99

2.040 35 2 6 2 44.38

2.006 9 0 10 0 45.17

1.916 11 2 7 2 47.40

1.869 12 1 10 1 48.69

1.847 5 4 0 0 49.31

1.839M 8 4 1 0 49.54

1.839M 0 7 3 49.54

1.8071 7 3 7 1 50.46

1.7619 12 2 10 0 51.85

1.7512 11 0 10 2 52.19

1.7401 8 1 1 4 52.55

1.7355 7 3 6 2 52.70

1.6863 6 1 8 3 54.36

1.6707 12 0 12 0 54.91

1.6341M 18 2 11 0 56.25

1.6341M 4 5 1 56.25

1.6159M 10 2 0 4 56.94

1.6159M 4 6 0 56.94

1.6102 12 3 9 1 57.16

20
Barium Thiosulfate Hydrate, BaS203-H20 (continued)

o d(A) I hkS. 20f °1

1.6010 10 1 5 4 57.52

1.5824M 18 0 6 4 58.26

1.5824M 2 10 2 58.26

1.5514 7 4 7 0 59.54

1.5220 18 2 12 0 60.81

1.5146 17 0 12 2 61.14

1.4876 8 2 11 2 62.37

1.4229M 14 1 11 3 65.55

1.4229M 2 13 0 65.55
o-Bromobenzoic Acid, C7H5Br02

Synonym

1. 2-Broraobenzoic Acid

CAS registry no. 88-65-3

Sample

The sample was NBS Standard Reference Material

2142.

Color

Colorless

Structure

Monoclinic, A2/a (15), Z = 8. The structure

was determined by Ferguson and Sim [1962].

Lattice constants of this sample

a = 23.016(4) A

b = 4.085(1)

c = 14.871(3)

P = 96.62(2)

a/b = 5.6343

c/b = 3.6404

Volume o 1389.0 A^

Density

(calculated) 1.923 g/cm^

Figure of merit

F30 = 68.6(0.012,37)

Reference intensity

I/I , = 0.80(2) corundum

Additional pattern

1. PDF card 13-794 [Ferguson and Sim, 1959]

Reference

Ferguson, G. and Sim, G. A. (1962). Acta

Crystallogr. 15, 346.

CuKtti K = 1.540598 A; temp. 25±1 °C

Internal standard Si, a = 5 43088 A

d(A) I hk£ 20(°)

11.41 13 2 0 0 7.74

7.41 5 0 0 2 11.94

6.56 55 -2 0 2 13.49

5 . 905 80 2 0 2 14.99

5.716 25 4 0 0 15.49

4.805 4 -4 0 2 18.45

4.290 40 4 0 2 20.69

3.940 30 0 1 1 22.55

3.862 60 \ 1 1 23.01

3.811 40 6 0 0 23.32

3.756 25 -2 1 1 23.67

3.691M 90 0 0 4 24.09

3.691M 2 1 1 24.09

3.641 45 -2 0 4 24.43

3.558 65 -6 0 2 25.01

3.454 19 3 1 1 25.77

3.401 18 2 0 4 26.18

3.288 100 -4 1 1 27.10

3.237 14 6 0 2 27 .53 3.198 30 4 1 1 27.88

3.144M 5 0 1 3 28.36

3.144M -1 1 3 28.36

3.088M 17 -2 1 3 28.89

3.088M 1 1 3 28. 89

3.033 6 -5 1 1 29.43

2.982 20 -3 1 3 29.94

2.974 17 2 1 3 30.02

2.950 12 4 0 4 30.27

2.856 40 8 0 0 31.29

2.781 19 -6 1 1 32.16

2.696 11 6 1 1 33.20

2.673 25 4 1 3 33.50

2.569 14 8 0 2 34.90

2.511 30 6 0 4 35.73

2.465 19 -2 0 6 36.42

2 388 25 -2 1 5 37 63

2 352M 9 2 0 6 38 23

2 352M -7 1 3 38 23

2 347M 7 -8 1 1 38 32

2 347M -3 1 5 38 32

2 300 6 2 1 5 39 13

2 280 19 8 1 1 39 49

2 259 4 -10 0 2 39 87

2 226 4 3 1 5 40 49

2 186M 8 7 1 3 41 26

2 186M -6 0 6 41 26

2 139 9 4 1 5 42 22

2 115 6 10 0 2 42 71

2 106 6 9 1 1 42 91

2 052M 8 -9 1 3 44 10

22
0-Bromobenzoic Acid, C7H5Br02 - (continued)

d(A) I hk£ 20(°)

2 . 052M -

1 A10 0 44 . 10

1 . 981 5

o

-is A0

/:0 45 . /O

1 . 967M 18 -1 2 2 46 . 12

1 . 967M 6 0 6

1/1 TO kb .12

1.950M 11 -2 2 2 46.54

1 . 950M 10 1 1 4d . 34

1 . 9264 1 A10 o -o 1 5 4 / . 14

1 n o o ?

1 . 92i7 9

oZA0 4/ . Zl

1 . 9047 IZ A0

A / "7 "7 1 47.71

1.8835 11 -1 1 7 48.28

1 . 8751 9 0 1 7

/ O CI 48 .51

1 . 8568 5 -2 0

o8 49 . 02

1 . 8497M 5 7 1 5 49 . 22

1 . 8497M 10 0 4 49 . 22

1.8385 5 -4 1 7 49.54

1 Q 0 0 OM / c z An OA 4y . o4

1 O O Q OM -y 1 cD 4y . 84

1 . ozuun Q /. Au

QB

C A AO OU . U8

1 . ozuun L 1

-7/ C A AO DU . U8

1.8005M 6 6 2 0 50.66

1 O A A CM r -D 1

-I1 C A oO . DO

1 "7 A C C M 1 . 7yD5n T A10 li A

0 2 50.81

1.7955M -11 1 3 50.81

1 .

/

OoUt 11 J 1.7880+ 5 2 2 51.04

1.7670 8 8 0 6 51.69

1.7559M 6 8 1 5 52.04

1.7559M -6 1 7 52.04

23
Cadmium Borate

,

CdB407

Sample

The sample was p epared by heating CdO and

B2O3 in a 1:2 molar mixture at 900 °C for

5 hours.

Color

Colorless

Structure

Orthorhombic , Pbca (61), Z = 8, [Hand and

Krogh-Moe, 1962]. The structure of CdB407

has been determined by Ihara and Krogh-Moe

[1966] .

Lattice constants of this sample

a = 8.704(1) A

b = 14.176(2)

c = 8.229(1)

a/b = 0.6140

c/b = 0.5805

Volume o 1015.4 A^

Density

(calculated) 3.501 g/cm^

Figure of merit

F30 = 50.8(0.013,46)

Reference intensity

I/I , = 0.82(6) corundum

Additional pattern

1. PDF card 14-162 [Hand and Krogh-Moe, 1962]

References

Hand, D. and Krogh-Moe, J. (1962). J. Amer.

Ceram. Soc. 45, 197.

Ihara, M. and Krogh-Moe , J. (1966). Acta

Crystallogr. 20, 132.

0 CuKWi \ = 1.540598 A; temp. 25±1 °C

Internal standard W, a 3.16524

0A

d(A) I hkJJ 2e(°)

7.10 12 0 2 0 12.45

5.504 70 1 1 1 16.09

5.371 100 0 2 1 16.49

4.574 11 1 2 1 19.39

4.164 50 2 1 0 21.32

4.113 30 0 0 2 21.59

3.717M 80 1 0 2 23.92

3.717M 2 1 1 23.92

3.599 60 1 1 2 24.72

3.555 45 0 2 2 25.03

d(A) I hkJ^ 2e(°)

AU A AU ZD9R 1 1

. 1 X y J z

00 AU 97 RA

0z J1X 9Qzy . Q9y z

0 Q 0 AM 7n 9Z

1X Z9 ou . 00

2.924M 1 3 2 30.55

0 7 AQ 9fl ZU z AU

'59 jZ . 0** ^A

ly Q 1X

1X ^^ "59 00 . OZ

z • UO / ii AU A z9 oo . oz

0J AU Z9 Q 00 . nAUH

2.527 2 2 3 2 35.49

9Z - A^^A 4-DO 1 J

1i Z9 00 ^A00 "^A . 00

9z

"57 9 . 0 / z ZD 0 AU 9z 0 / . yu

Z . OOO c 0 X 9z

•5 8 A 7

0 OQ AM z . zy un z i 00 jyTO Q9 . oz 2.290M 1 3 3 39.32

Z9 9ft9 . ZoZ An 0z 0

1X jy . A^HO

9z . z97 9 / z 90ZU AU A 1X oy"50

• A*^ 00

Z . ZOO 00

1X 0 9z oy . y 0

9z . 1lyQ7/ 1 u X A 1X ATH X . OAU*4 2.176 25 4 0 0 41.46

z9 1 OCi . 1 zu A 0 J z9 A9HZ > AlD X 9z . Oft uozn9M zD Z9 00

00 A"^ HO • A9HZ

9Z . nft9M UOZll A•4 111 A*^ HO . A9HZ

z . uDyn 1IDA 9z

c0

9Z A^Ho , QAyn

2.059M 0 0 4 43.94

Z9 . mU 1

D

^n A £. 1X AA Q"^ H*+ . ^70

1 . y y *+ CLJ

1XC. z9 ASHO . AAHO

1 . y / uij 00 00

/, z9 AAHO . n*^ UO

Q 46 . 03

1.918M 14 3 2 3 47.35

1 . y loll 11 71 1X A7H / .00^S

i . oDHun zu9n A A AU AQHy • 1xun

9Z

Z0

9Z AQ 1

0

Hy . lu zu z

-11 A AQHy QQ . oy 1.8438M 1 3 4 49.39

i . 0 JO in jU 0

J 0 0 AQHy . Al0 X

i . 0 jO in Z9 7 Au AQHy . Al0

1

1 70 ft i . / y JO ou Z9 0

00 ou^(\ . Rnou

1 7Q

1

1 . / y ID zu z9 7 X ou . J D 1.7785M 30 0 4 4 51.33

1 7 7 Qt^M 11 7 Z9 ox. 00

T "7 "7 1 0

X . / / 10 OAZU Au

Q0AU^1 R A 0 1 . oH

1 "7 C 0 1 /,H 1 ZD 0 Q9 1 '3 oz . lo

1 7 /. i .

/

HOD Z 1 A A oz"^9

. AHHA 1.7306 25 2 3 4 52.86

1 . oy ocS A 11 Q0 1 00 . y 0

i . oy izn Q0

CJ

11 1 t^A 1

Q

OH . xy

i . oy izn A /. Z9 1

Q

OH . xy

11.0/A 7 / /. Q 0 f.D z9 OH'^A . 7ft / 0

1 AS77 18 4 2 3 55 . 38

1.6274M 3 3 7 1 56.50

1,6274M 0 8 2 56.50

1.6066 7 1 1 5 57.30

1.6023 9 5 3 1 51, U7

1.6002M 11 4 6 0 57.55

24
Cadmium Borate, CdB407 - (continued)

o d(A) I hk£ 20(°)

1 - ouuzn i Q Z D / . J J

1 . jy Zon 7 CJ

11 Z J / . 03

i . jy ZDii A cJ Z

R 7 Q J / . O J 1.5765 5 1 2 5 58.50

1.5706 30 4 6 1 58.74

i . J J JZ J z9 jy . Jo

A A

u D jy . J J

1 Z AO OU . 1.5302M 6 2 1 5 60.45

1.5302M 1 3 5 60.45

T 0 "3 /. M i I c0Q bU . /D

1 R 0 T A M i

.

DZ 1 y i OU . /3

i . J ioo cJ

QJ Z ou . yj

1.4943 5 4 0 4 62.06

1.4876M 7 0 8 3 62.37

i . Ho / Oli OJ

0o1i DZ . 0 /

11 . HOZHll J. i A Z A 0 J . D /

i . 4DZ411 i QJ Do . J / 1.4601M 15 5 4 2 63.68

1.4601M 5 5 1 63.68

1 /. /. 0 Q oJ i u . D4

1 A 0 A Q M /:0

/:D z U Do . DO

1i . HZUon AOAQM rjJ / DD . 00

1.4176 7 0 10 0 65.83

1.4032M 10 5 3 3 66.59

i . HUJZn Q Z

rJ DO . Dy

1 '5 Q R CJ

IT J z DO . yy 1.3869 5 6 3 0 67.48

1.3818M 7 4 6 3 67.76

1.3818M 5 6 1 67.76

1.3777 10 4 4 4 67.99

1.3740 9 4 8 0 68.20

1.3699M 14 3 3 5 68.43

1.3699M 2 7 4 68.43

25
Cadmium Phosphate, Cd2P207

Sample

The sample was prepared by heating a 1:1

molar mixture of CdCOa and (NH4)2HP04 at 700 °C for several days, followed by

heating at 800 °C for 2 hours.

Color

Colorless

Structure

Triclinic, PI (2), Z = 2. The structure of

Cd2P207 was determined by Calvo and Au [1969]

Lattice constants of this sample

oA

a/b

c/b

6.602(2)

6.778(2)

6.631(2)

95.79(2)°

97.68(2)

65.00(2)

0.9740

0.9783

Volume o 266.2 A^

Density

(calculated) 4.975 g/cm^

Figure of merit

F30 = 51.3(0.012,47)

Reference intensity

I/I corundum 1.58(3)

Additional patterns

1. PDF card 17-635 [Brown and Hummel, 1964]

2. Ropp at al. [1961]

References

Brown, J. J. and Hummel, F. A. (1964). J. Electrochem. Soc. m, 1052.

Calvo, C. and Au, P. K. L. (1969). Can. J. Chem. 47, 3409.

Ropp, R. C, Mooney, R. W. , and Hoffman, C. W. W. (1961). Anal. Chem. 33, 1687.

CuKHi a = 1.540598 A; temp

.

25±1 °C

Internal standard Ag, a = 4 08651 A

d(A) I hkZ 20(°)

6.15 12 0 1 0 14.40

5.965 8 1 0 0 14.84

4.645 11 -1 0 1 19.09

4.586 18 -1 -1 1 19.34

4.377 15 0 1 1 20.27

0 Q (RJ T

1

\\\rO

4.207 40 1 0 1 21.10

J^ . QR7 yo 1 1 A 11

1i1X 99 9R

ni Z9 AU ZD9A .DO 97Q ZJ a\j U 9Z 97 17 z i AU 97 ^9

3.194 35 -1 1 1 27.91

3 > IZO -

1

i _ 9z i

9ft R "5 ZO . D J

1i act uu z

_ 11

11 zo9ft ft'^ . 0 J

3 068 0J Q 9 0 z^9Q • Oft uo

0zAU AU '\C\ ou . 09uz

2.956 80 0 -1 2 30.21

y u f\u

1i Z9 J i . J J) U -9Z i J 1 . JO

9 7QA 7 Z9 9Z

AU

"^9 jZ n 1

. U i 9 7 9Q Q0

AU 9Z i 9jZ9 7 Q . / y

2.708 5 -2 -2 1 33.05

9 671 1X X 9 OJ • JO

9 fil ^ 9fl 9 1X ^4 9Q

9 ARQ XH _9 _ IX 9 9 44Q 9 9 1X 36 66

2.325M 30 -2 1 0 38.69

9 ^9t;M Z

.

JZjU z

AU Z9 00'3ft

. Dy

z9 . z9QR7 0 1 A u .9 z9 jy . 17i / 9 9An A i 0 AU An 9^

9 9 1 ft Z . Z io 9nzu i _ 9Z i An At;

2.187M 6 0 2 2 41.25

9 1 R7M Au

Au

0 t i . ZO

9 1 7nM 0 1i AU Alt X . JRft0

z9 . 1i 7/ AMun Z9 T1 9z AlH ^ft X . J 0

9 1 A9 16xu -

1

X _ 1X

-3 42 . 16

2.124 30 -1 0 3 42.52

Z9 . 1i

1ItA 1 7 i / 0J z9 AU A9IZ . 7^/ J

z9 . 1luminM iZ Z9 AU Z9 A"^ m

z

0 . 1lUin A1 M _J0 _~z9 i A Q m

1 n 0 Q 0 Z

9Z9z/. t; A 7

1.974 4 2 3 1 45.93

1i Q c: 9^ . y jZD 11*4A _9Z i Z9 Afi A7

1 Q A 7n iO i i 0J Afi At

i . yZjDil 11 R

0

nu J i A7H / . 16X U

1i . Q9^^iM y £.D\Jii --a - 1 9 47 . 16

1.8961 4 -1 1 3 47.94

1 ft ^9 A i . oDZD 1 ft io _9Z

- 9Z AQ 1

A

Hy . i*+

1 . 1 1 Don i*4 AU

9Z J1i . A9hZ

1*1/ J on i 9z J

1i . A9IZ 1.7264M 14 -1 3 0 53.00

1 . 7264M -3 -3 2 53.00

1.7117M 14 2 1 3 53.49

1.7117M 3 1 2 53.49

1.69^2 8 0 3 2 53.95

26
Cadmium Phosphate, Cd3(P04)2

Sample

The sample was prepared by heating a 3:2 molar

mixture of CdO and (NH4)2HP04 at 800 °C overnight.

Color

Colorless

Structure

Monoclinic, P2i/c (14), Z = 4. The cell was found by use of the Visser program [1969] and

by comparison with p-Zn3(P04)2 and Mn3(P04)2.

The space group was assigned by consideration of

the absences in the powder pattern.

Lattice constants of this sample

a = 8.662(2) A

b = 10.333(3)

c = 8.307(2)

p = 114.48(2)°

a/b

c/b

0.8383

0.8039

Volume <5 676.7 a3

Density

(calculated) 5.174 g/cm^ (assuming Z = 4)

Figures of merit

F30 - 72.4(0.011,39)

M20 = 35.5

Reference intensity

I/I , = 1.16(6) corundum

Additional pattern

1. PDF card 14-443 [Ropp et al., 1962]

References

Ropp, R. C, Mooney, R. W. , and Hoffman, C. W. W. (1961). Anal. Chem. 33, 1687.

Visser, J. W. (1969). J. Appl. Crystallogr. 2,

89.

0 CuKHi k = 1.540598 A; temp

.

25±1 °C

Internal standard Ag, a = 4 08651 A

d(A) I hk£ 20(°)

7.87 2 1 0 0 11.23

6.27 4 1 1 0 14.12

6.10 6 0 1 1 14.50

4.318 50 1 2 0 20.55

4.263 25 0 2 1 20.82

4.195 14 1 1 1 21.16

3.969 25 -2 1 1 22.38

3.942 9 2 0 0 22.54

3.844 30 -1 1 2 23.12

3.778 19 0 0 2 23.53

27

0 a J hkJl ilOV, ;

3.562 30 -2 0 2 24.98

3.429 80 1 2 1 25.96

^ ^67 QO -2 2 26 . 45

J . JUJ 1 no _9£. 9c. 1X 26 96

±0 X 2 2 97

3.154 60 1 3 0 28.27

3.101 25 -1 3 1 28.77

0 2 2 z.9Q7 . 9SZ. J 2

.

962 00 1 0 2 30 . 15

^ ' y J 0 16 -2 2 2 30 . 45

2.898 35 2 1 1 30.83

2.848 18 1 1 2 31.38

^ . / / J

0 -•5 1X

1X JZ^9 . £.0 9^

Z . / O J

1X J1X 99JZ . JU

Z. . UU Oil _1X

1X 9 JO . uo

2.663M -3 1 2 33.63

2.650 50 -1 3 2 33.80

2 627 0 0 34 . 10

9 . JSQZi -/ *^ 2 0 0*+ ^A . 0ssJ

7 S46M g 0

XJ 2 00"^S . 99zz

2 . 546M 3 1 0 35.22

2.516 18 -3 2 1 35.65

9 A77 A _0 QJ z. 36 24

9 iAQ ;i 9 36 66

A . HO 111 X 9 9J OU^6 . QA7 H

2.431M -3 2 2 36.94

2.385 2 -2 2 3 37.69

9 ^17 AH .q 11 9 009R . RAOH

9 970 At 9 J ?Q 67

2 . 265 0 2

9 39 . 76

2.251 IL 1 4 1 40.02

2.213 3 -2 4 1 40.74

1 9 _ 1X QJ

QJ A1H X . ;70 9 1 S9M -A 0z. AlH X . Q'l y 0

^9 1. 1 UD 1 9 -L 11 9 A9 Q

1

HZ . J X

2.099 10 2 2 2 43.05

2.092M 12 -2 4 2 43.20

9 nQ9M -L 11

11 A9HO . 9fl ZU

9 07 J f)\J A A9HO . 6900

2 . 034M 1

6

0 44.51

2 . 034M 3 2 1 44.51

1.994 15 0 5 1 45.45

1 QR7 -L 9 9 A'^ Ho . A9DO

^ Q7 1

M

1.7/ 111 91^ -A 1 J AAHD . no\J\J

1 Q7 1

M

i. . y 1 in A AV

flu Af> HO . nn\J\J

1.936M 17 4 1 0 46.90

1.936M -3 1 4 46.90

1 Q9'^M AH

11 A7H / . 9ZO9

1 Q9'^M 9 A*4 A7H / . 99ZO

1 Q1 n 9 QJ 9 A7H "^7 / . 0 /

1.885M 15 1 5 1 48.24

1.885M -1 4 3 48.24

1.8632M 8 -2 5 1 48.84

1 . 8632M -2 A 3 48 . 84

1.8424M 12 3 4 0 49.43

1 .8424M A 2 0 49 . 43
Calcium Aluminum Iron Oxide (Brownmi 1 lerite) , Ca4Al2Fe20io

CAS registry no. 12068-35-8

Sample

The sample was prepared by the Portland Cement

Association. This phase is a component of

Portland cement and is known as C4AF.

Color

Deep brown

Structure

Orthorhombic, Pcmn (62), Z - 2. The structure was determined by Bertaut et al. [1959].

Ca4Al2Fe20io is isostructural and forms a series of solid solutions with Ca2Fe205

[Bertaut et al. , 1959] .

Lattice constants of this sample

a = 5.5672(9) A

b = 14.521(2)

c = 5.349(1)

a/b

c/b

0.3834

0.3684

Volume o 432.4 A^

Density

(calculated) 3.732 g/cm^

Figure of merit

F30 = 30.9(0.011,85)

Reference intensity

I/I , = 1.32(10) corundum

Additional patterns

1. PDF card 11-124 [Midgley, 1957]

2. Bertaut et al. [1959]

3. Hansen et al. [1928]

References

Bertaut, E. F. , Blum, P., and Sagnieres, A. (1959). Acta Crystallogr. 12, 149.

Hansen, W. C. and Brownmiller, S. T. (1928).

Amer. J. Sci. 15, 224.

Midgley, H. G. (1957). Mag. Concr. Res. March 1957.

0 1.540598 A; temp 25±1 °C

Internal standard w, a =: 3

0 16524 A

d(A) I hk£ 20(°)

7.25 45 0 2 0 12 . 20

5. 193 4 1 0 17 .06 3.859 4 1 0 1 23.03

3.654 16 1 3 0 24.34

3.629 6 0 4 0 24.51

3.406 4 1 2 1 26. 14

2. 784 25 2 0 0 32. 12 2.673 35 0 0 2 33 .50 2.644 100 1 4 1 33.88

2.576 17 5 0 34.80

2.472 2 2 0 1 36.32

2.434 4 2 1 1 36.90

2.210 8 2 4 0 40.79

2. 155 9 0 4 2 41.89

2.051 35 1 6 1 44.13

1.9283 35 2 0 2 47.09

1.8813 3 2 5 1 48.34

1.8632 9 2 2 2 48.84

1 .8149 45 0 8 0 50.23

1.7952 3 0 5 2 50.82

1 . 7327 7 3 3 0 52.79

1.5784 14 3 4 1 58.42

1 .5638 4 3 5 0 59 .02

1 .5380 14 1 4 3 60. 11 1.5202 7 2 8 0 60.89

1 .5013+ 8 2 0 3 61.74

1 .5013+ 3 5 1 61.74

1 .4524 4 0 10 0 64.06

1.4197 5 3 6 1 65.72

1.3901 6 1 6 3 67.30

1.3669 3 4 2 0 68.60

1.3588 5 1 10 1 69.07

1.3373 4 0 0 4 70.34

1.3215 12 2 8 2 71.31

28
Calcium Boride, CaBe

CAS registry no. 12007-99-7

Sample

The sample was obtained from Alfa Products

(Ventron) , Danvers, MA.

Color

Dark olive brown

Structure

Cubic, Pm3m (221), Z = 1. The structure was determined by von Stackelberg and Newmann [1932].

Lattice constant of this sample

a = 4.1535(1) A

Volume o 71.653 A^

Density

(calculated) 2.432 g/cm^

Figure of merit

F21 = 74.2(0.012,24)

Reference intensity

I/I , = 1.92(10) corundum

Additional pattern

1. PDF card 3-654 [von Stackelberg and

Neumann, 1932].

Reference von Stackelberg, M. and Neumann, F. (1932).

Z. Phys. Chem. 19, 314.

0 CuKtti K = 1.540598 A; temp . 25±1 °c

Internal standard W, a = 3 . 16524

0A

0 d(A) I hk£ 20(°)

4.151 6 1 0 0 21.39

2.938 100 1 1 0 30.40

2.398 45 1 1 1 37 .48 2.077 25 2 0 0 43.53

1 . 8572 30 2 1 0 49 . 01

1.6953 5 2 1 1 54.05

1.4686 3 2 2 0 63.27

1.3847 19 3 0 0 67 . 60

1.3137 13 3 1 0 71 . 80

1.2523 4 3 1 1 75 .92

1.1522 1 3 2 0 83.91

1.1100 4 3 2 1 87.89

1 . 0384 2 4 0 0 95 .77

1 . 0073 3 4 1 0 99 . 76

.9791 4 4 1 1 103.76

.9528 IL 3 3 1 107.89

.9287 2 4 2 0 112.09

.9064 4 4 2 1 116.38

0 0 c £

. 06DD / J 3

0I1 0 A 0 "T 120 . 0

/

.8146 4 5 1 0 142.05

.7993 3 5 1 1 149.04

29
m-Chlorobenzoic Acid, C7H5CIO2

Synonym

1. 3-Chlorobenzoic Acid

CAS registry no. 535-80-8

Sample

The sample was NBS Standard Reference Material

2144.

Color

Colorless

Structure

Monoclinic, P2i/a (14), Z = 4. The structure

was determined by Gougoutas and Lessinger [1975]

Lattice constants of this sample

a - 11.110(2) A

b = 16.015(3)

c = 3.8455(8)

P = 95.00(2)°

a/b = 0.6937

c/b = 0.2401

Volume o 681.6 A^

Density

(calculated) 1.526 g/cm^

Figure of merit

F30 = 53.8(0.011,52)

Reference intensity

I/I corundum 0.63(7)

Additional patterns

1. PDF card 24-1594 [Li, Polytechnic Institute

of Brooklyn, Brooklyn, NY.]

2. PDF card 20-1577 [Dept. of Physics, Univ.

Coll. , Cardiff, Wales.

]

Reference

Gougoutas, J. Z. and Lessinger, L. (1975). J. Solid State Chera. 12, 51.

CuKflj K

- 1.540598 A; temp

.

25±1 °C

Internal standard Si, a = 5 43088 A

d(A) I hkJi 2e(°)

9.07 6 1 1 0 9.74

6.48 85 1 2 0 13.65

5.538 7 2 0 0 15.99

4.808 55 1 3 0 18.44

4.549 16 2 2 0 19.50

0 d(A) I hk£ 20(°)

4.005 18 0 4 0 22.18

3.842 45 2 3 0 23.13

3.622 45 -1 1 1 24.56

3.591 16 3 1 0 24.77

3.453 35 0 2 1 25.78

3.376 100 -1 2 1 26.38

3.351 14 3 2 0 26.58

3.287 75 -2 0 1 27.11

3.243 95 2 4 0 27.48

3.220 90 -2 1 1 27.68

3. 114 9 0 3 1 28.64

3.077 12 1 5 0 29.00

3.041 5 -2 2 1 29.35

2.799 10 -2 3 1 31.95

2.771M 10 2 5 0- 32.28

2.771M 0 4 1 32.28

2.727M 8 4 1 0 32.82

2.727M -1 4 1 32.82

2.670 12 0 6 0 33.54

2.629 4 -3 2 1 34.07

2.615 4 4 2 0 34.26

2.516 8 3 1 1 35.65

2.456M 20 4 3 0 36.56

2.456M 0 5 1 36.56

2.416M 25 2 4 1 37.18

2.416M 3 5 0 37.18

2.342 2 -4 0 1 38.41

2.301 4 3 3 1 39.11

2.276 5 4 4 0 39.57

2.240 1 1 7 0 40.23

2.201 2 2 5 1 40.98

2.192 3 5 1 0 41.14

2.168 8 -1 6 1 41.63

2.162 9 3 6 0 41.74

2.156 8 4 0 1 41.87

2.134 7 5 2 0 42.31

2.113 3 2 7 0 42.75

2.044 4 5 3 0 44.27

2.002M 13 2 6 1 45.25

2.002M 0 8 0 45.25

1.971 2 1 8 0 46.02

1.9376 2 5 4 0 46.85

1.9214 2 4 6 0 47.27

1.8983 3 4 4 1 47.88

1.8788 6 -2 7 1 48.41

1.8326 2 6 1 0 49.71

1.7635+ 9 2 0 2 51.80

1.7635+ 4 7 0 51 .80

1 . 7597n 9 3 8 0 51.92

1.7597M -4 6 1 51.92

1.7432 7 6 3 0 52.45

1.6930M 7 -5 5 1 54.13

1.6930M 2 9 0 54.13

1.6747+ 4 -3 3 2 54.77

1.6747+ 2 3 2 54.77

30
Chroniiuni Chloride Hydrate, CrCl3'6H20

Synonym

1. Dichlorotetraaquochroiniuiii(lll) chloride

dihydrate, [Cr(H20)4Cl2]Cl-2H20

CAS registry no. 10060-12-5

Sample

The sample was obtained from City Chemical Corp.,

New York, NY.

Color

Very dark yellowish green

Structure

Monoclinic, C2/c (15), Z = 4. The structure was determined by Dance and Freeman [1965]. Morosin

[1966] had also independently determined the same structure. The synonym name and formula are those obtained as the results of crystal structure

analysis

.

Lattice constants of this sample

a = 12.048(2) A

b = 6.8352(8)

c = 11.643(1)

P = 94.14(1)°

a/b = 1.7626

c/b = 1.7032

Volume o 956.27 a3

Density

(calculated) 1.851 g/cm^

Figure of merit

F30 = 65.2(0.012,39)

Polymorphism

A hexagonal modification has been reported by

Andress and Carpenter [1934].

Additional pattern

1. PDF card 12-446 [Shrier, Rutgers University]

References

Andress, K. R. and Carpenter, C. (1934) Z. Kristallogr. Kristallgeometrie Kristallphys

.

Kristallchem. 87A, 446.

Dance, 1. G. and Freeman, H. C. (1965). J. Inorg. Chem. 4, 1555.

Morosin, B. (1966). Acta Crystallogr. 21^, 280.

CuKOi k = 1.540598 A; temp

.

25±1 °C

Internal standard Si, a = 5

.

43088 A

0 d(A) 1 hk£ 2e(°)

6.00 45 2 0 0 14.74

5.805 30 0 (J Z 15.25

5.362 100 -1 1 1 16.52

5.211 65 1 1 1 17.00

4.333 30 -2 0 2 20.48

4.079 18 1 i z 21.77

4.032 16 2 0 2 22.03

3.456 30 3 1 0 25.76

3.371 55 -3 1 1 26.42

3.297 25 -1 1 3 27 .02

3.278 30 0 2 1 27.18

3.054 40 -3 1 z 29.22

3.006 6 4 U U 29.70

2.946 40 0 2 2 30.32

2.902M 17 -2 2 1 30.79

2.902M 0

r\U

/, 30.79

2.893 14 3 1 z 30.88

2.853 13 2

0z 1 31.33

2.749 19 -4 0 2 32.54

2.690 30 -2 0 4 33.28

2.682 25 -2 2 2 33.38

2.644 6 -1 1 33.87

2.605 25 2 I z 34.40

2.592 30 4 0 2 34.58

2.571 40 1 1 4 34.87

2.543 9 2

r\U 35.27

2.500 8 3 1 3 35.89

2.398 8 -2 2

0J 37.48

2.294 2 -3 1 4 39.24

2.268 3 5 1 0 39.71

2.256M 6 4 2 U 39.93

2.256M -5 1 1 39.93

2.238M 6 -4 / i 40.27

2.238M 1 3 0 40.27

2.212 5 0 2 4 40.76

2.204 5 -1 i i 40.91

2.194M 9 4 2 1 41.11

2.194M 1 3 1 41.11

2.189 8 -1 1 5 41 .20

2. 167 8 -4 0 4 41.64

2.138 15 1 1 5 42.24

2. 115 3 -2 2 42.71

2.080 2 1 3 2 43.47

2.066M 7 4 2 2 43.78

2.066M 5 1 2 43.78

2.040 20 2 2 4 44.36

2.017M 10 -5 1 3 44.91

2.017M 4 0 4 44.91

1.997 4 -4 2 3 45.37

1.980 3 3 3 0 45.78

31
Chromium Chloride Hydrate, CrCls'SHaO - (continued)

d(A) I hk£ 2e(°)

1.949 8 -1 3 3 46.56

1.940 25 3 3 1 46.79

1.936M 30 -6 0 2 46.88

1 .936M 0 0 6 46.88

1 .9268 17 1 3 3 47.13

1 .9047 6 4 2 3 47.71

1.9006 4 5 1 3 47.82

1 .8824 8 -2 0 6 48.31

1 .8748 7 3 1 5 48.52

1.8600 9 -1 1 6 48.93

1.8547 8 3 3 2 49.08

1.8299 2 -4 2 4 49.79

1.8048 10 2 0 6 50.53

1.7893 7 -3 3 3 51 .00 1.7379M 5 3 3 3 52.62

1 .7379M 4 2 4 52.62

1.7349 6 -3 1 6 52.72

1.7282 14 6 2 0 52.94

1.7084M 2 0 4 0 53.60

1.7084M -6 0 4 53.60

1.6907 6 0 4 1 54.21

1.6843+ 5 0 2 6 54.43

1.6843+ -6 2 2 54.43

1.6643+ 5 -7 1 1 55 . 14 1.6643+ -4 2 5 55.14

1.6454 3 3 1 6 55.83

1.6394 4 0 4 2 56.05

1.6266 7 5 3 1 56.53

1.6235M 7 2 4 1 56.65

1.6235M -1 3 5 56.65

1.6130 4 -1 1 7 57.05

1.5962M 3 2 2 6 57.71

1.5962M 6 0 4 57.71

1 .5836 3 1 1 7 58.21

1.5762M 8 4 2 5 58.51

1.5762M 4 0 6 58.51

1 .5711 12 7 1 2 58.72

1.5336M 3 -3 1 7 60.30

1.5336M -3 3 5 60.30

1.5243M 6 -5 1 6 60.71

1.5243M -2 4 3 60.71

1.5103 4 -4 2 6 61.33

32
Chromium Sulfate, Cr2 (804)3

CAS registry no. 10101-53-8

Sample

The sample was prepared by heating NH4Cr(S04)2

at 500 °C for 3 hours. The sample contained a very small percent of Cr203.

Color

Reddish brown

Structure

Hexagonal, R3 (148), Z = 6. [Kokkoros, 1965].

Lattice constants of this sample

a = 8.132(1) A

c = 21.943(6)

c/a = 2.6983

Volume o 1256.8 A^

Density

(calculated) 3.109 g/cm^

Figure of merit

F30 = 40.0(0.014,55)

Reference intensity

I/I , = 1.55(5) corundum

Additional patterns

1. PDF card 18-393 (Kokkoros, 1965]

2. PDF card 18-394 [Watelle-Marion and

Thiard, 1965]

References

Kokkoros, P. A. (1965). Mineral. Petrogr.

Mitt. 10, 45.

Watelle-Marion, G. and Thiard, R. (1965).

C. R. Acad. Sci. 261, 4105.

0 CuKai \ - 1.540598 A; temp

.

25±1 °C

Interna i s tanda r

a

a = 5

0

0

T1 hk£ 9c^ r 0 \

5.93 50 0 1 2 14.93

4 . 327 / C 45 1 0 4 20 . 51

M- . U /U lo 1 1 0 z 1 . iSz J . ODfS ORZD A

U 0 6 zh . J

1

5 . J J J I 1 3 ZD9 R Ci'X

. UD

2.965 35 0 2 4 30.11

9 7 9 1 An 1 1 6 DZ"39 flQ . oy

0 ^ /. /. 1

1

Z 1 1 D J . 00

0 one 9 z 1 40 "T CO J / . DZ

11 0 0 00 0

1

Jo . Jl

2.274 3 1 2 5 39.59

Z . ZjD Q 0 3

l.c\ 00 4U . DZ

Z9 1. iO J Q Z9 0 8 ATH i . 79/ Z

Z9 . nQ9 U7Z 0 1 1 9 ^-D . ZU9n

z9 . n9Q uzy z9 1 7 AA Al

1.975 4 3 0 6 45.91

1 Q 9 '5 CJ J 1 2A 7 9 "5 H / . ZD

cJ

1i 2 8 H / . Dy

1 0 ^ 0 "7 i . ooz

/

/:0 (J 2 10 A Q Q R HO . oD

1 0 0 n c

1 3 4

/. 0 R 1 ^y . D i

1.7771 9 2 2 6 51.37

1 "7 0 n A 0 U 4 2R 0 R 0 Dz .Do

1 . oyji 1

1

1 10 R /. 10 Dh . Iz

1 . DD / J

A4

1 3 7R R on DD . jy

1 All/. Z J 2 1 R "7 11 D / . 1 1

1.5981 3 2 3 2 57.63

I . jy u

J

QJ 1 8C 7 QA

i . JO 1

j

z 2. 2 9

1 CCA/. z:D J 2 4 CO CO 59 . DO

1.5366 6 4 1 0 60.17

1.5167 3 2 3 5 61.04

1.4818 3 0 4 8 62.64

1.4586 10 1 3 10 63.75

1.4425 4 3 0 12 64.55

33
Copper Lead Hydroxide Sulfate, Linarite, CuPb(0H)2 (SO4)

Sample

The hand separated sample is from U.S. National

Museum (NMNH R8105) from Mammoth Mine, Pinal

Co. , AZ.

Major impurities

Approximately 10% PbS04 was present in this

mineral as a second phase and was ignored.

Color

Deep blue

Structure

Monoclinic, P2i/m (11), 1-1. The structure

was determined by Bachmann and Zeeman [1961].

Araki [1962] re-examined his earlier work and

confirmed the above structure.

Lattice constants of this sample

a 9.6913(9)A

b = 5.6503(6)

c = 4.6873(5)

P = 102.66(1)°

a/b = 1.7152

c/b = 0.8296

Volume o 250.43 A^

Density

(calculated) 5.315 g/cm^

Figure of merit

F30 = 76.6(0.011,35)

Additional patterns

1. PDF card 4-598 [Berry, 1951]

References

Araki, T. (1962). Mineral. J. Japan. 3, 282.

Bachmann, H.-G. and Zeeman, J. (1961). Acta

Crystallogr. 1_4, 747.

Berry. L. G. (1951). Amer. Mineral. 36, 512.

CuKai \ - 1.540598 A; temp . 25±1 °C

Internal standard W, a = 3 .16524

0A

0 d(A) 1 tunX,

9.46 11 1 0 0 9.34

4.849 40 1 1 0 18.28

4.731 3 2 0 0 18.74

4.521 60 -1 0 1 19.62

3 . 805 9 1 0 1 15 . 3d

3.717 3 -2 0 1 23.92

3.625 30 2 1 0 24.54

3.556 55 0 1 1 25.02

3. 151M 100 1 1 1 28.30

3 . 151M 0i U U

3.106 40 -1 1 1 28.72

2.978 19 2 0 1 29.98

2.912 2 -3 0 1 30.68

2.826 17 0 2 0 31.64

2 . 754

/0 1 0

2.707 30 1 2 0 33.06

2.587 25 -3 1 1 34.64

2.424 8 2 2 0 37.05

2.405 17 0 2 1 37.36

2 . 365M 5 3

r\U 1 00 no JO . Uz

2.365M 4 0 0 38.02

2.344 4 -1 0 2 38.37

2.317 20 -4 0 1 38.83

2.267 20 1 2 1 39.72

2 . 261 20 -2 0 2 39 . 83

2.250 9 -2 2 1 40.05

2. 181M 17 3 1 1 41.36

2.181M 4 1 0 41.36

2.164 19 -1 1 2 41.71

2 . 145 6 -4 1 1 42 . 09

2. 119M 20 0 1 2 42.63

2. 119M 1 0 2 42.63

2. 104 12 3 2 0 42.95

2.081 4 -3 0 2 43.45

2 . 049 2 2 1 . lb

2.027 20 -3 2 1 44.67

1.9021M 2 2 0 2 47.78

1.9021M -5 0 1 47.78

1.8469 5 1 3 0 49.30

1 . 8295 12 4 1 1 49 . 80

1.8128M 20 3 2 1 50.29

1.8128M 4 2 0 50.29

1.8018M 17 2 1 2 50.62

1.8018M -5 1 1 50.62

1.7932 14 5 1 0 50.88

1.7769 7 0 2 2 51.38

1.7660M 9 -4 1 2 51.72

1.7660M -2 2 2 51.72

1.7497 5 2 3 0 52.24

1.7416 8 0 3 1 52.50

34
Copper Lead Hydroxide Sulfate, Linarite, CuPb(OH)2(S04) - (continued)

d(A) I hkJi 20(°)

1.6883 5 1 3 1 54.29

1.6803 8 -2 3 1 54.57

1.6752 8 -3 2 2 54.75

1 .6456 4 -5 0 2 55.82

1.6264 5 5 0 1 56.54

1.6130 5 3 1 2 57 .05

1 .5804M 8 -3 3 1 58.34

1 .5804M -5 1 2 58.34

1.5765M 13 -5 2 1 58.50

1.5765M 6 0 0 58.50

1.5718 9 5 2 0 58.69

1.5595 2 -1 0 3 59.20

1.5542M 2 -2 0 3 59.42

1.5542M -4 2 2 59.42

1.5413 4 -6 1 1 59.97

1 .5247 3 0 0 3 60.69

1 .5079 4 -3 0 3 61 .44

1 .5033 4 -1 1 3 61 .65

1 .4891 6 4 0 2 62.30

1.4736M 4 3 3 1 63.03

1 .4736M 4 3 0 63.03

1 .4680 4 -1 3 2 63.30

1.4571 2 -3 1 3 63.83

1.4466 2 3 2 2 64.35

1.4216 2 -5 2 2 65.62

1.4124 6 0 4 0 66. 10 1.4092+ 6 5 2 1 66.27

1 .4092+ -6 1 2 66.27

1 . 3878 2 -4 1 3 67 .43

1.3802 3 -7 0 1 67.85

1.3763 4 6 2 0 68.07

1.3655M 3 2 0 3 68.68

1.3655M -1 2 3 68.68

1.3576 2 6 1 1 69.14

1.3504 5 7 0 0 69.56

1.3490+ 6 4 3 1 69.64

1.3490+ -1 4 1 69.64

35
p-Fluorobenzoic Acid , C7H5FO2

CAS registry no. 456-22-A

Sample

The sample was NBS Standard Reference

Material 2143.

Color

Colorless

Structure

Monoclinic, P2i/n (14), Z = 4. The structure

was qualitatively determined by Toussaint [1952]

Lattice constants of this sample

a = 26.545(4) A

b = 6.385(2)

c = 3.816(1)

P = 93.72(2)°

a/b = 4.1573

c/b = 0.5976

Volume o 645.4 A^

Density

(calculated) 1.442 g/cm^

Figure of merit

F30 = 60.5(0.012,41)

Reference intensity

I/I corundum 1.10(4)

Additional pattern

1. PDF card 11-730 [Institute of Physics,

Cardiff, Wales]

Reference

Toussaint , J. (1952) Mem Soc Roy. Sci.

Liege, Collect. 8, 12, 1

CuKa 1 ^

= 1.540598 A; temp

.

25±1 °C

Internal standard Ag, a = 4 08651 A

d(A) I hkH 20(°)

13.26 85 2 0 0 6.66

6.62 20 4 0 0 13.37

6.21 6 1 1 0 14.26

5.76 20 2 1 0 15.38

5.178 100 3 1 0 17.11

4.600 30 4 1 0 19.28

4.412 2 6 0 0 20.11

4.077 3 5 1 0 21.78

3.805 5 -1 0 1 23.36

3.737 10 1 0 1 23.79

0

(if 1

3.580 75 -3 0 1 24.85

3.312 35 8 0 0 26.90

3.274M 70 0 1 1 27.22

3.274M -1 1 1 27.22

3 . 226 65 1 1 1 27 . 63

3.194M 9 0 2 0 27.91

3. 194M -5 0 1 27.91

3.172 7 1 2 0 28.11

3.134 5 2 1 1 28.46

3 . 005+ 4 3 2 0 ?Q • 711 1

3.005+ 5 0 1 29.71

2.940 8 8 1 0 30.38

2.875 5 4 2 0 31.08

2.856 4 -5 1 1 31.29

2 . 715 4 X X 39 97

2.672 5 9 1 0 33.51

2.649 2 10 0 0 33.81

2.586 5 6 2 0 34.66

2.560 3 6 1 1 35.02

2 . 446+ 4 10 1 0 36.71

2.446+ 0 2 1 36.71

2.423 5 -2 2 1 37.08

2.404 4 -9 0 1 37.37

2.395 4 -8 1 1 37.52

7 g 2 0 39 . 16

2 . 264M 7 8 1 1 39.79

2 . 264M 4 2 1 39.79

2.252M 5 11 1 0 40.00

2.252M -9 1 1 40.00

2 . 208 IL 12 0 0 40.84

2.164 1 9 2 0 41.70

2.129 2 9 1 1 42.43

2.102M 4 6 2 1 43.00

2.102M 2 3 0 43.00

2 . 096M -11 0 I 43 . 12

2.096M -7 2 1 43.12

2.087 2 12 1 0 43.31

2.039 1 10 2 0 44.40

2.007 IL -8 2 1 45.15

1 . 942 1 13 1 0 46.75

1.921M 1 11 2 0 47.28

1.921M -9 2 1 47.28

1.892 1 14 0 0 48.06

1.847M 3 -2 3 1 49.31

1.847M -13 0 1 49.31

1.844 3 9 2 1 49.38

1.825 6 0 1 2 49.93

1.815M 2 12 2 0 50.24

1.815M 14 1 0 50.24

36
Gold Chloride, AuCI

CAS registry no. 10294-29-8

Sample

The sample was prepared by dissolving Au metal

in aqua regia . The dark red intermediate

crystals obtained were dried at 200 °C for

one hour. The AuCl crystals were found to be

metastable, disproportionately decomposing into

Au metal and Au2Cle [Janssen et al., 1974].

AU2CI6 was not detected in this sample;

however, the Au metal present was used as the

internal standard.

Color

Yellow

Structure

Tetragonal, I4i/amd (141), Z = 8. The

structure was studied by Janssen et al. [1974].

The structure had been reported to be orthorhombic by Capella and Schwab [1965].

Lattice constants of this sample

a = 6.7425(9) A

c = 8.694(1)

c/a - 1.2894

Volume o 395.2 A3

Density

(calculated) 7.812 g/cm^

Figure of merit

F16 = 81.8(0.010,20)

Additional patterns

1. PDF card 27-241 [Janssen et al., 1974]

2. Capella and Schwab [1965]

References

Capella, L. and Schwab, C. (1965). C. R. Acad. Sci. 260, 4337.

Janssen, E. M. W. , Folmer, J. C. W. , and

Wiegers, G. A. (1974). J. Less-Common

Metals 38, 71.

CuKofj X - 1.540598 A; temp

.

25±1 °C

Internal standard Au, a = 4 0786

0A

0 d(A) I hk£ 20(°)

5.327 100 1 0 1 16.63

3.371 4 2 0 0 26.42

3 .213 5 1 1 2 27 . 74

2 . 849 60 2 1 1 31 .37

2 . 664M 100 2 0 2 33.62

2 . 664M 1 0 3 33.62

2.384 25 2 2 0 37.71

2. 173 18 0 0 4 41 .52

2.089 30 2 1 3 43.27

1.8278M 14 3 2 1 49.85

1.8278M 2 0 4 49.85

1 . 7760 4 3 0 3 51 .41

1 . 6846M 20 4 0 0 54 . 42

1 . 6846M 1 0 5 54 . 42

1 . 6063M 17 4 1 1 57 . 31

1.6063M 2 2 4 57.31

1 .5711M 10 4 0 2 58.72

1.5711M 3 2 3 58.72

1 . 5061 4 2 1 5 61 . 52

1.4245M 20 4 2 2 65.47

1.4245M 4 1 3 65.47

1.3754 4 3 0 5 68.12

37
Iron Phosphate Hydrate (Vivianite), Fe3(P04)2 •8H2O

Sample

The sample was made by slow reaction of H3PO4

on FeS04 solution with some H2SO4 added. The

flask was freed of air by flushing with natural gas and left with occasional shaking

for two weeks.

Color

Grayish purplish blue

Structure

Monoclinic, I2/m (12), 1-1 (Barth, 1937].

The structure was determined by Mori and

Ito [1950]. It is isostructural with

Fe3(As04)2 '81120 (parasymplesite) [Ritz et al.,

1974]

.

Lattice constants of this sample

a = 10.034(3) A

b = 13.449(3)

c = 4.707(2)

P = 102.65(3)°

a/b = 0.7461

c/b = 0.3500

Volume o 619.7 A^

Density

(calculated) 2.688 g/ca^

Figure of merit

F30 = 52.6 (0.015,38)

Polymorphism

A polymorph of Fe3(P04)2 *8H20 occurs naturally, is triclinic and is called metavivianite [Ritz et al., 1974].

Additional pattern

1. PDF card 3-70 [Dow Chemical Co., Midland,

MI]

References

Barth, T. F. W. (1937). Amer. Mineral. 22,

325.

Mori, H. and Ito, T. (1950). Acta Crystallogr. 3, 1. Ritz, C, Essene, E. J., and Peacor, D. R. (1974). Amer. Mineral. 59, 896.

CuKOi \ - 1.540598 A; temp

.

25±1 °C

Internal standard Si, a = 5 43088 A

d(A) I hkJi 20 ( °)

7.93 13 1 1 0 11. 15 6.73 100 0 2 0 13. 15 4.900 12 2 0 0 18. 09

4.558 5 -1 0 1 19. 46

4.341 2 0 1 1 20. 44

0 T±

4.081 12 1 3 0 21.76

3.849 7 1 0 1 23.09

3.768 IL -1 2 1 23.59

3.361 1 0 4 0 26.50

0 ]^

3.210 16 0 3 1 27.77

2.985 10 -3 0 1 29.91

2.960 8 2 1 1 30.17

2.770 4 2 4 0 32.29

9 79ft £. . 1 Zo Q 9 1i jZ^9 ftO . oU

2.706 9 -1 4 1 33.08

2.637 6 3 3 0 33.97

2.593 4 1 5 0 34.57

2.530 8 1 4 1 35.45

2.514 x 2 ;L 35 68

2.448 1 4 0 0 36.68

2.421 6 3 0 1 37.11

2.321 7 0 5 1 38.77

2.296 1 0 0 2 39.20

0 97QM 1_ 9 . D i

2.279M 3 2 1 39.51

2.233 5 -3 4 1 40.35

2.194 5 -2 5 1 41. 11 2.173 2 0 2 2 41.53

9 1 0RM \ 2 42.86

2.108M -4 3 1 42.86

2.075 4 3 5 0 43.59

2.039 IL 2 6 0 44.40

2.012M 2 2 5 1 45.03

_ -11

i;u11

1.964M 2 3 4 1 46.19

1.964M -5 0 1 46.19

1.936M 2 5 1 0 46.89

1.936M 1 6 1 46.89

1 . ooDiJ 9 X 71 n\i HO .

1 . 886M -5 1 1 48.22

1.816 2 4 3 1 50.20

1.793 1 -3 6 1 50.89

1.786 3 -4 5 1 51.10

11 . 779 / / Z 9 0u 7 1I

1.6809 6 0 8 0 54.55

1.6599 2 -3 5 2 55.30

1.5974M 3 4 5 1 57.66

1.5974M 3 3 2 57.66

1.5834 4 5 5 0 58.22

1.5404 1 1 8 1 60.01

38
Iron Sulfate, Fe2(S04)3

CAS registry no. 10028-22-5

Sample

The sample was made by heating Fe2(S04)3*XH20 at 200 °C for several hours, followed by heating at 500 °C in a sealed glass tube for 1 hour.

Color

Yellow white

Structure

Hexagonal, R3 (148), Z-b [Kokkoros, 1965].

Lattice constants of this sample

a = 8.236(1)A

c = 22.166(6)

c/a = 2.6914

Volume £, 1302.1

Density

(calculated) 3.060 g/cra^

Figure of Merit

F30 = 32.8(0.017,53)

Reference intensity

I/I , = 2.26(11) corundum

Additional pattern

1. PDF card 18-652 [Kokkoros, 1965]

Reference

Kokkoros, P. A. (1965). Tschermak's Mineral.

Petrogr. Mitt. 10, 45.

0 CuKc<i A = 1.540598 A; temp

.

25±1 °C

Internal standard Si, a = 5

0

/ 0 r\ 0 0 i\

0 d(A) I hk£ '~ir\ ^ 0 \ 2e(°)

6.01 50 0 1 2 14.72

4 . 380 45 1 0 4 20 . 26

/ 10/ H . IZi* 13 1 1 0 21 .53

0 ^ n n i . oyy 7 0 0 6 OA n / 100 1 1 3 Z4 . /2

3.002 40 0 2 4 29.74

0 "TCI 45 1 1 6 00 CO 32 . 5z

z . 0 /a 10 2 1 1 33 . 43

2 . 581 1 0 1 8 34.73

2 . 426 9 2 1 4 37 .03

2.378 12 3 0 0 37.80

2 . 301 1 1 2 5 39 . 11

Z . Zb6 7 3 0 3 39 . 80

2 2 0 8 41 . ly

0 11/. Z . 1 14 7 1 1 9 4z . 74

2.054 3 2 1 7 44.06

1 . 999 4 3 0 6 45 . 33

1.9'+/ 3 3 1 2 40 . OZ

1 . yj 1 4 1 2 8 47 . 01

1 . OOZ 6 0 2 10 / 0 0

1

48 . 31

1.863 6 1 3 4 48.85

1 . 84/ 1 0 0 12 49 .31

1 . 799 11 2 2 6 50.71

1 . /OO 3 0 4 2 51 .90

1 . / izj 11 2 1 10 CO /

"7 53 . 47

1.6781 4 1 3 7 54.65

1 . DOoU 1 3 2 1

c ^ on 00 . zy

1 . ouyy 5 3 1 8 0 / . 1 /

^ c "7 n /. 1 . 5 /94 1 2 2 9 58 . 38

1 . 5694 7 3 2 4 58 . 79

1.5561 7 4 1 0 59.34

1.5346 2 2 3 5 60.26

1.5231 2 4 1 3 60.76

1.4995 2 0 4 8 61.82

1.4757 7 1 3 10 62.93

39
Lead Bromide Hydroxide, PbBr(OH)

CAS registry no. 16651-91-5

Sample

The sample was prepared by making a saturated

aqueous solution of fresh recrystallized

PbBr2 • To this was added a 10% solution of

NaOH. The precipitate was left for 80 hours

in the liquid to promote growth of the

crystals

.

Color

Colorless

Structure

Orthorhombic , Pnam (62), Z = 4. The structure

of PbBr(OH) was determined by MjiSller [1966].

PbBr(OH) is isostructural with SbBrS and

PbCl(OH).

Lattice constants of this sample

a = 7.3850(8)A

b = 10.013(1)

c = 4.0835(5)

a/b = 0.7375

c/b = 0.4078

Volume o 301.96 A^

Density

(calculated) 6.689 g/cm^

Figure of merit

F30 = 78.7(0.012,31)

Reference Intensity

I/I . = 5.9(3) corundum

Additional patterns

1. PDF card 6-257 [Shell Petroleum Co., Ltd.]

2. Mjiller [1966]

Reference

holler, C. K. (1966). Kgl. Dan. Vidensk. Sels.

Mat. Fys. Medd. 35, 15.

LLIVU 1 /V "* 1 S4n'iQ8 A • temp

.

9S+1 °r

o ualiUa L. u '?i Ol , a —

o

o d(A) I hk£ 20(°)

S Q'^ q \ 1 0

, y y o

a

J/ 0 2 0 i. 1 * 1 D

\ 2 0 21 . 45

3.781 4 0 1 1 23.51

3.693 10 2 0 0 24.08

9 1 0 9^ 71

1 An i 1 1 ZD9 A . ARHo

X n\j 9Q "^L 2.970 20 2 2 0 30.06

2.908 45 1 2 1 30.72

9 Til 4 0i. 0 1 39 fiQ 2 . 641 40 2 1 1 33 Ql

2 . 584 50 0 3 1 34. 69

2.504 6 0 4 0 35.83

2.475 10 2 3 0 36.26

2 . 439 3 3 1 36.82

2 . 403 18 2 2 1 37 .40

2 . 391 25 3 ]^ 0 37 .59 2.371 20 1 4 0 37.92

2.210 15 3 2 0 40.80

9 lis 2 3 1 42 . 65

9 (179 4

0£- 4 0 43.64

2 . 064 3 \ 43 83

2.043 20 0 0 1 44.31

1.982 2 3 3 0 45.75

1 .943 14 3 2 1 46 . 70

1 . 933 8 \ 5 0 46.97

1 . 8901 2 0 9 2 48 . 10 1.8483 4 2 4 1 49.26

1.8313 12 1 2 2 49.75

1 7Q7^ 0o

n\) 5 1

1 7ft^in i . / ODU D 9 0 2 ^1 in

1X . 19.0 / oZHL J

-3J 3 1 ^1 91

11 . 7'^Q7M / J y / 11 7 9 5 0 51 Q9

1.7597M 2 1 2 51.92

1.7475 13 1 5 1 52.31

1.6959 4 1 3 2 54.03

1.6823M 25 2 2 2 54.50

1.6823M 4 0 1 54.50

1.6688 3 0 6 0 54.98

1 6151 19 4 3 0 56 97

1 6120 20 3 4 1 57 09

1 5944 2 4 2 1 57 78

1 5824 4 0 4 2 58 26

1 5757 5 2 3 2 58 53

1 5531M 16 3 5 0 59 47

1 5531M 3 1 2 59 47

1 5476 14 1 4 2 59 70

1 5211 7 2 6 0 60 85

1 5123 1 1 6 1 61 24

40
Lead Bromide Hydroxide, PbBr(OH) - (continued)

d(A) I hk£ 20(°)

1.4998 7 3 2 2 61.81

1.4610 4 5 1 0 63.64

1.4518 7 3 5 1 64.09

1.4251 7 2 6 1 65.44

1.4166 3 5 2 0 65.88

1.4036M 4 1 7 0 66.57

1.4036M 1 5 2 66.57

1.3967 3 4 4 1 66.94

1.3811 1 3 6 0 67 . 80

1.3692 1 4 0 2 68.47

1.3574M 2 4 5 0 69.15

1.3574M 4 1 2 69.15

1.3499 3 0 7 1 69.59

1 .3385 5 5 2 1 70.27

1.3276 9 1 7 1 70.93

1.2929 4 1 2 3 73.14

1.2820 2 5 3 1 73.86

1.2669M 10 4 3 2 74.89

1.2669M 2 1 3 74.89

1.2603 6 0 3 3 75.35

1.2513 1 0 8 0 75.99

1.2426 1 1 3 3 76.62

1.2197 6 2 6 2 78.33

1.2146 5 5 4 1 78.72

1.1928 3 2 3 3 80.45

1.1885M 5 5 5 0 80.80

1.1885M 5 1 2 80.80

41
Lithium Calcium Aluminum Boron Hydroxy Silicate,

Liddicoatite, Ca(Li ,A1 )3Al6B3Si602 7(0,0H)3(0H,F)

Sample

The sample is holotype material from U.S. National

Museum (NMNH #135815). The locality of this

sample can be stated only in general terms. The

crystals occur as detritus in the soils near Antsirabe in Madagascar, and a specific site for

the occurrence of the type mineral is not known

[Dunn et al. , 1977] .

Color

Dark olive brown

Optical data

Uniaxial(-), N = 1.637, N = 1.621 [Dunn et al.,

1977]. ° ^

Structure

Hexagonal, R3m (160), Z = 3, isostructural with

tourmalines [Dunn et al., 1977].

Lattice constants of this sample

a = 15.847(1) A

c = 7.1080(7)

c/a = 0.4485

Volume o 1546.0 A^

Density

(calculated) 3.06 g/cm^ [based on Ca(Lii . 74AI1 . 26)Al6B3Si6027 • 52 (0H)2 • 48(F,0H)

according to empirical formula by Dunn et al.

(1977)].

Figure of merit

F30 = 62.0(0.015,32)

Reference

Dunn, P. J., Appleman, D. E., and Nelen, J. E. (1977). Amer. Mineral. 62, 1121.

CuKOi K = 1.540598 A; temp. 25±1 °C

O Internal standard W, a 3. 16524 A

d(A) I hkJJ 20(°)

7.94 5 1 1 0 11.14

6.33 6 1 0 1 13.99

4.943 30 0 2 1 17.93

4.581 19 3 0 0 19.36

4.197 50 2 1 1 21.15

3.962 55 2 2 0 22.42

3.445 50 0 1 2 25.84

3.357 25 1 3 1 26.53

3.093 9 4 0 1 28.84

2.995 30 4 1 0 29.81

2.933 100 1 2 2 30.45

2.881 9 3 2 1 31.02

2.641 2 3 3 0 33.92

2.598 14 3 1 2 34.49

2.559 85 0 5 1 35.04

2.468 1 0 4 2 36.37

2.437 4 2 4 1 36.85

2.368 18 0 0 3 37.96

2.356 15 2 3 2 38.17

2.328 24 5 1 1 38.65

2.288 5 6 0 0 39.34

2.270 4 1 1 3 39.67

2.173 7 5 0 2 41.53

2.151 17 4 3 1 41.96

2.105 19 3 0 3 42.94

2.095 19 4 2 2 43.15

2.033 30 2 2 3 44.53

2.025 40 1 5 2 44.71

2.008 6 1 6 1 45.12

1.980 5 4 4 0 45.78

1.9054 35 3 4 2 47.69

1.8901 3 3 5 1 48.10

1.8582 5 4 1 3 48.98

1.8375 7 6 2 1 49.57

1.8031 3 6 1 2 50.58

1 7619 10 1 0 4 51 85

1 7200 1 0 2 4 53 21

1 7061 2 5 4 1 53 68

1 6812 2 2 1 4 54 54

1 6781 3 2 6 2 54 65

1 6459 17 6 0 3 55 81

1 6319 14 2 7 1 56 33

1 6112 2 5 2 3 57 12

1 5851 13 5 5 0 58 15

1 5781 8 4 0 4 53 43

1 5750 6 4 5 2 58 56

1 5670 3 8 1 1 58 89

1 5479 3 3 2 4 59 69

1 5371 4 4 6 1 60 15

1 5247 6 9 0 0 60 69

42
Lithium Calcium Aluminum Boron Hydroxy Silicate,

Liddicoatite, Ca(Li ,Al)3Al6B3Si6027(0,0H)3(0H,F) - (continued)

o d(A) I 20(°)

1 CI £.1 1 .DlOl 0

7 Z Z D i . U /

1 Am/. 1. Qo Z AU

1 Q 0 D i . y z

1 A Q 1 Q U

c A oz . zu 1.4655 6 2 4 4 63.42

1.4414 20 5 1 4 64.61

1

.

oo

7 A AU DJ . 0 /

1 /.I i . Hi jy eJ U 1 cD AADO . noUZ

1 /. T A O

1 . HlUZ 1 1 y 1 AA O 0 DO . ZZ 1.3958M 17 6 3 3 66.99

1.3958M 4 3 4 66.99

1 . J/IJ 1 1 Z

r DO .

1 . J475 oo

T A AU11 A "7 o by . / J

T O O O A o

JL rO

rD Z"7 A CO /U . db

1.3208 4 6 6 0 71.35

1.3167M 8 5 5 3 71.61

i . 0 io /n OJ

cJ

L 7 1 A

1

/ 1 . D i QO

AU L cJ

7 T RO / i . oZ

1 AU 7 0 R "5 / Z . J J 1.2987 7 6 2 4 72.76

1.2926 2 5 7 1 73.16

A A0 J

1 . Z /DO i. oO 1

"7 A O *7

1 . zoyo if A

y

A0

"7 A "7 C 1.2656 5 8 2 3 74.98

11 . ZDZZ 0(^00 1JlZ9 c: J

1.2496 5 5 4 4 76.11

1.2463 3 4 2 5 76.35

1.2316 3 1 5 5 77.43

1.2316 3 1 5 5 77.43

1.2289 4 0 11 1 77.63
Lithium Chromium Oxide Hydrate, Li 2Cr04 -21120

Sample

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

of Li2Cr04.

Color

Strong orange yellow

Structure

Orthorhombic, P2i2i2i (19), Z = 4. The cell

was obtained from the axial ratios of Groth

[1908] assuming a density near 2.1 and a

Z = 4.

Lattice constants of this sample

a = 7.746(1) A

b = 12.011(2)

c = 5.5094(7)

a/b = 0.6449

c/b = 0.4587

Volume Q 512.56 A^

Density

(calculated) 2.150 g/cm^

Figure of merit

F30 = 74.6(0.012,35)

Additional pattern

1. PDF card 1-819 [Hanawalt et al., 1938]

Reference

Groth, P. (1908). Chemische Krystallographie 11,

(Wilhelm Engelmann, Leipzig, Germany) p. 365.

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

CuKajA = 1.540598 A; temp. 25±1 °C

Internal standard Si, a = 5 43088 A

d(A) I hkl 2e(°)

6.52 25 1 1 0 13.57

5.012 25 0 1 1 17.68

4.751 90 1 2 0 18.66

4.489 85 1 0 19.76

4.205 75 1 1 21.11

4.061 85 0 2 21.87

3.687 60 2 1 24.12

3.593 25 1 2 24.76

3.558 60 1 3 25.01

3.239 4 0 3 27.52

3.170 70 2 0 28.13

3.062 100 2 1 29.14

3.002 75 0 4 29.74

2.993 75 1 3 29.83

2.802M 11 2 2 31.91

d(A) I hk£ 20(°)

2.802M 1 4 0 31.91

2.784 20 2 3 0 32. 13

2 . 754 80 0 0 2 32.48

2.685 12 0 1 2 33.34

2.597 3 1 0 2 34.51

2.537 7 1 1 2 35.35

2.525 7 3 1 0 35.52

2.494 25 1 4 1 35.98

2.485 45 2 3 1 36.12

2.382 19 1 2 2 37.74

2.373M 40 2 4 0 37.89

2.373M 3 2 0 37 .89 2.338 25 3 0 1 38.48

2.293M 5 1 5 0 39.25

2.293M 3 1 1 39.25

2.271 3 0 3 2 39 .66 2.245 4 2 0 2 40.14

2.206 14 2 1 2 40.88

2. 179M 45 2 4 1 41.40

2. 179M 3 2 1 41.40

2.170 17 3 3 0 41.59

2. 118 12 1 5 1 42.65

2. 103 13 2 2 2 42.98

2.041 16 2 5 0 44.34

2.029 10 0 4 2 44.62

2.018 11 3 3 1 44.87

1 .9586M 5 2 3 2 46.32

1 .9586M 3 4 0 46.32

1.9365 8 4 0 0 46.88

1 .9134 20 2 5 1 47.48

1.8839 9 3 0 2 48.27

1.8614 5 3 1 2 48.89

1.8424 4 4 2 0 49.43

1.8271M 4 4 0 1 49.87

1 .8271M 1 6 1 49.87

1.8149 12 0 1 3 50.23

1.8061 10 4 1 1 50.49

1 . 7988 5 2 4 2 50.71

1.7863 7 1 0 3 51.09

1.7676 9 1 1 3 51.67

1.7481 2 4 2 1 52.29

1.7135 1 1 2 3 53.43

1.6755M 9 3 5 1 54.74

1.6755M 1 7 0 54.74

1.6591 25 2 0 3 55.33

1.6435 6 2 1 3 55.90

1.6272 20 4 4 0 56.51

1.6030 3 1 7 1 57.44

1.5962 7 3 4 2 57.71

1.5824 3 3 6 0 58.26

1.5708 4 4 1 2 58.73

44
Lithium Tin Oxide, Li2Sn03

CAS registry no. 12188-25-9

Sample

The sample was prepared by heating Li2C204 and

Sn02 at 800 °C for 10 minutes followed by 950 °C

for 20 minutes.

Color

Colorless

Structure

Monoclinic, A2/a (15), Z = 8, [Scheer et al.,

1955; Lang, 1954]. The structure of Li2Sn03 has

been studied by Kreuzburg et al. [1970].

Lattice constants of this sample

a = 10.027(2) A

b = 9.181(2)

c = 5.301(2)

P = 100.26(2)°

a/b = 1.0921

c/b = 0.5774

Volume o 480.1 A^

Density

(calculated) 4.996 g/cm^

Figure of merit

= 27.9(0.014,80)

Reference intensity

I/I corundum 4.1(3)

Polymorphism

There is a second form of Li2Sn03 which differs

in its stacking [Lang, 1966].

References

Kreuzburg, G. , Stewner, F., and Hoppe , R. (1970).

Z. Anorg. Allg. Chem. 379, 242.

Lang, G. (1954). Z. Anorg. Allg. Chem. 276, 77. Lang, G. (1966). Z. Anorg. Allg. Chem. 348, 246.

Scheer, J. J., Van Arkel, A. E., and Heyding,

R. D. (1955). Can. J. Chem. 33, 683.

o CuKai A = 1.540598 A; temp

.

25±1 °C

Internal standard Ag, a =

/ o UoOj i A

o a(P^) I hk£ ZLH. J

4.932 100 2 0 0 17.97

4.586 17 0 2 0 19.34

4.539 10 0 1 1 7 -1 1 1 ZU . Z J ^ . IDD 3 1 2 0 Z 1 . J

1

3.899 2 1 1 1 22.79

3.630 2 -2 1 1 24.50

J . iUO 1 2 1 1 J-O . 1 1

0 Q 0 A 1 -3 1 1 on O ju . y o Z . O / J 2 3 2 0 J J . JU

2.641 1 0 3 1 33.92

2.608M 55 -1 3 1 34.36

z . oUon 0 0 2

0 A Q M 25 -2 0 2 JJ . y / 0 / Q R M 1 3 1

•^R Q7 JJ . y /

2.466 y 0 0 36.40

2.324 1i -4 1 1 38.72

z . zy J 3 0 U oy . zJ

0 0 P ft Z . ZoO 2 -1 o

I jy

.

Z . ID 411 DO -J 3 1 /I1 01 . y i

2. 154M 2 U 2 41.91

1.974 20 3 3 1 45.94

1 T 0 /. O 3 -1 1 3 jZ .

1 "7 O O T M 3 -1 4 2 oZ . 0 i

1 . 7321M 0 5 1 52.01

1.7233M 2 -

1

5 1 53.10

1.7233M u Z 53.10

L . ddZ / 12 -5 3 1 DO . JO

6 6 0 0

ft A

1 A 1 ft n i . D ioU 1 -5 2 2 A ft A

1.5300M 19 0 6 0 60.46

1.5300M -1 3 3 60.46

T C 1 ^ / 1 . DlOH 17 5 3 1 01 . Od

15 2 6 0 AO AO

1 /. ^ 1 OM 1 3 3 AO AO

1 . jzuzn 6 -2 0 4

~1 1 o o / 1 . jy

1.3202M 0 6 2 71.39

1.3041M 5 -6 1 3 72.41

1.3041M 0 0 4 72.41

1.3002 7 4 6 0 72.66

1 2921 3 -7 3 1 73 19

1 2723M 2 0 7 1 74 52

1 2723M -1 2 4 74 52

1 2685M 1 -2 2 4 74 78

1 2685M -1 7 1 74 78

1 2473 9 2 6 2 76 28

1 2325 3 1 5 3 77 36

1 2093 3 5 6 0 79 13

1 2081M 3 2 0 4 79 23

1 2081M 4 3 3 79 23

1 1990 4 7 3 1 79 95

1 1459M IL 8 1 1 84 48

1 1459M -5 6 2 84 48

1 1224 4 4 6 2 86 68
Magnesium Sulfate Hydrate (Kieserite), MgS04'H20

CAS registry no. 14567-64-7

Sample

A sample of MgS04*7H20 was obtained from

Fisher Scientific Co. of Fairlawn, NJ. The

material was heated first at 150 °C, then

sealed in a tube and heated for 1 3/4 hours at 400 °C.

Color

Colorless

Structure

Monoclinic, A2/a (15), Z = 4. The structure

was determined by Leonhardt and Weiss [1957]

and confirmed by Bregeault et al. [1972].

Lattice constants of this sample

o

a = A

b =

c =

P =

7.5110(9)

7.611(1)

6.921(1)

116.17(1)°

a/b = 0.9868

c/b = 0.9093

Volume o 355.1 A^

Density

(calculated) 2.589 g/cm^

Figure of merit

F30 = 60.5(0.011,47)

Reference intensity

I/I , = 1.02(4) corundum

Additional pattern

1. PDF card 13-102 [Kubisz, 1960] (natural

mineral

)

References

Bregeault, J.-M., Herpin, P., and Coing-Boyat, J. (1972). Bull. Soc. Chim. Fr. 1972 , 2247.

Kubisz, J. (1960). Bull. Acad. Pol. Sci. Ser.

Sci. Geol. Geogr. 8, 101.

Leonhardt, H. J. and Weiss, R. (1957). Naturwissenschaften 44, 338.

0 CuKUj \ = 1 .540598 A; temp. 25±1 °C

Internal standard Si, a = 5.

0 43088 A

d(A) I hk£ 2e(°)

/ Old 4 . 815 75 0 1 1 no A

1

18.41

3 . 405 100 1 1 1 26 . 15 3.351 70 -2 1 1 0 £ CO Zd . 58

3.313 1 2 0

0 £ on ZD . By

3.106 13 0 0 2 28.72

3 . 05

1

/ A 4U -z 0 2 on 0 c zy . zo

2 . 560 35 -

1

2 2

0 C AO

2 . 523 30 2 2 0

0 c c c 35 .55

2 . 401 3 2 1 1 0 "7 AO 37 . 4z

2.380 3 -2 2 2 37.76

2 . 342 4 -1 3 1 38 ,k\

2 . 185 7 -1 1 3

2 . 099 9 -z 3 1 2 . 054 0 A ZO 1 2 2 2.023 3 -3 2 2 44.77

i . yoD 0 -3 1 3 HD . io

/. Z

A

i . yu jyn r0

<~i L 0 2 4 / . / J

1 . y ujyri AU 4 0 A74 7<l / . / 0 1.8657 1 -4 0 2 48.77

1 . 8125 3 3 1 1

C A OA oO . 30

1 . /9 lyn 1 -4 1 1 c A no 30 . yz

1 . 79 19M 2 3 1

c A no 50 . yz

T "7 0 0 OM 1 . /ZooM T T -z 0 4 CO no dz . yz 1.7288M 1 1 3 52.92

L . /uzy 0J z 2 2 7Q J J . / y

1 . 0 /3U -A 2 2 J'* . /o

1 . D577 CD z 4 0 33 . Jo

1 . 6227 00

A 4 2 30 . DO 1.6043 3 0 3 3 57.39

1 . 5866 7 -3 3 3 58 . 09

1 .5531 4 0 0 4

c n / "7 59 . 47

1 . 5401M 2 4 2 0

£ A AO OO . OZ

1 . 5401M -1 2 4

£ A AO OO . OZ

1.5265 2 -3 2 4 60.61

1.5030 4 3 3 1 61.66

1X 3 3 64.06

1.4524M 3 4 0 64.06

1.4366 2 -5 1 3 64.85

1.4160 2 -4 2 4 65.91

1.3975 1 -5 2 2 66.90

46
Manganese Phosphate, Mn3(P04)2

Sample

The sample was prepared by heating a 3:2 molar

mixture of MnCOs and (NH4)2HP04 overnight at 850 °C.

Color

Pinkish white

Structure

Monoclinic, P2i/c (14), Z = 4. The cell was found by use of the Visser program [1969] and

by comparison with p-Zn3(P04)2 and Cd3(P04)2-

The space group was assigned by consideration

of the absences in the powder pattern.

Lattice constants of this sample

a = 8.446(2) A

b = 10.059(3)

c = 8.047(2)

P = 114.27(2)°

a/b = 0.8396

c/b = 0.8000

Volume o 623.2

Density

(calculated) 3.781 g/cm^ (assuming Z = 4)

Figures of merit

F30 = 54.0(0.013,44)

M20 =31.1

Polymorphism

Mn3(P04)2 is also reported to crystallize

in a graftonite structure [Calvo, 1968].

Stephens and Calvo [1969] also describe a second monoclinic form of Mn3(P04)2 which

they call "P".

Additional pattern

1. PDF card 3-0465 [Dow Chemical Co., Midland,

MI]

References

Calvo, C. (1968). Amer. Mineral. 53, 742.

Stephens, J. S. and Calvo, C. (1969). Can. Chem. 47, 2215.

Visser, J. W. (1969). J. Appl. Crystallogr. 2, 89.

CuKi A. = 1 . 540598 A; temp 25±1 °C

T r> 1" £i vn ci I 1 li Lcr L lid X. W , d

0

0 d(A) I hk£ 20(°)

6 . 10 8 1 1 0 14 . 50

0 1 \ 14 . 96

4 . 207 35 J. 2 0 21 . 10

4.010 16 -1 0 2 22.15

3.852 7 2 0 0 23.07

^ 796 .J .J -1 1 2 23 86

J . (\M 0D3 0 0 z. OL 9A

J ' Dy 1 1 9 0z. 11 u 9A 7'^ ZH . / J> 3.458 25 -2 0 2 3.446 13 0 1 2 25.83

3 . 341 35 1 2 1 26 . 66

3 . 269 90 -2 1 2 27 . 26

3.218 100 -2 2 1 27 . 70

3.135 30 -1 2 2 28.45

3.073 65 1 3 0 29.03

3.018 95 -1 3 \ 9Q 58

^ • J KJ 0 0 2 2 30 . 14

\J\J 11 0z. ^1J 1 . mU i 2.849 20 -2 2 2 31.37

2.827 55 2 1 1 31.62

2.772 10 1 1 2 32 . 27

2 . 705 Q -3 1 33 . 09

2 . 681M 4

•3 33 . 40

2.681M -3 0 2 33.40

2.616 9 -2 3 1 34.25

^? . J593-7 J 95 -3 1 2 34 . 57

9'i -1 3 9 34 . 84

9 S98 60 •3J) 0 •^s UP. 2.489 2 3 1 0 36.06

2.453 14 -3 2 1 36.60

2 . 408 g -2 3 2 37 . 31

90 0 1 3 ^7

2 . 368 18 0L. 2 ^7 Q7

2.357 18 -1 2 3 38.15

2.315 9 -2 2 3 38.87

9 98S 0£. 3 2 0

9 9A.ft /. -3 1

-3 40 08

9 9 1 S RJ

•3

]^ AO 7

1

2.184M 5 2 1 2 41.30

2.184M 1 3 2 41.30

^ • u / 5 -2 4 \ 41 . 85

<i . 1 Q -1 4 9 A9 '(7 HZ. . J /

i; -4 0 9z H J . 1

J

-3 3

9 A1Hj 1 . 10 2.089 8 -1 3 3 43.28

2.052M 15 -4 1 2 44.09

2.052M 1 1 3 44.09

2.034 11 -2 4 2 44.50

2.006 • 2 -2 0 4 45. 16 1.986 2 3 2 1 45.64

47
Manganese Phosphate, Mn3(P04)2 - (continued)

0

TX

1 Q7SM 7 0 D

r> 4'i Q9

1.975M -1 0 4 45.92

1.968 11 -2 1 4 46.08

1 . 940M 1 _ [;[ 4 46 . 80

1 q/.f)M n c:J Afi fin

1.933+ 17 1 2 3 46.96

1 .933+ -4 2 2 46.96

1.916 20 -4 1 3 47.40

1.891 6 4 1 0 48.09

1.874M 8 -3 4 1 48.53

1.874M -3 1 4 48.53

1.860 16 2 3 2 48.93

1.835M 9 -3 4 2 49.64

1.835M 1 5 1 49.64

48
Manganese Sulfate Hydrate (Szmikite), MnS04'H20

Sample

A sample of MnS04 was obtained from J. T. Baker

Co., Phillipsburg, NJ. Crystals were formed

from a saturated solution of the material at room temperature. The crystals slowly changed

to the monohydrate when left in open air and were finally heated at 250 °C for 2\ hours.

Color

Colorless

Structure

Monoclinic, A2/a (15), Z = 4, isostructural

with CoS04-H20. The structure was determined

by Le Fur et al. [1966]

.

Lattice constants of this sample

a = 7.766(1) A

b = 7.666(1)

c = 7.120(1)

P = 115.85(1)

a/b = 1.0130

c/b = 0.9288

Volume o 381.5 A3

Density

(calculated) 2.943 g/cm^

Figure of merit

F30 = 77.8(0.010,37)

Reference intensity

"'^''"''corundum 1-91(7)

Additional pattern

1. PDF card 14-166 [Pistorius, 1961]

References

Le Fur, Y. , Coing-Boyat, J., and Bassi, G. (1966). C. R. Acad. Sci. Ser. C 262, 632.

Pistorius, C. W. F. T. (1961). Z. Anorg. Allg.

Chem. 302, 226.

CuKaj A = 1.540598 A; temp. 25±1 °C

O Internal standard Ag, a - A. 08651 A

d(A) I hkA 20(°)

4.916 50 0 1 1 18.03

4.855 30 -1 1 1 18.26

3.834 8 0 2 0 23.18

3.507 100 1 1 1 25.38

3.445 20 -2 1 1 25.84

o d(Aj nK£ 20( )

2.483 1 2 1 1 36.15

2.457 1 0 2 2 36.54

2.446 3 -3 1 1 36.71

2.366 7 -1 3 1 38.00

Z . Z*+j 1 u i i q hU . i J

2. 145 6 1 3 1 42.09

2. 131 2 -2 3 1 42.38

2. 109 7 1 2 2 42.85

2.072 1 -3 2 2 43.65

o 1 n o / . U ly

J

na -i i 3

/. /. 0 C 44 . O

3

1.9894 1 3 2 0 45.56

1 .9722 4 2 0 2 45.98

1.9164 2 0 4 0 47.40

1.8762 4 3 1 1 48.48

1 ft i . OD JO 1 T

ill _/.H i

1i 4yA Q 11 . i i

1.8316 IL 2 3 1 49.74

1.8159 IL -3 3 1 50.20

1.7795 1 -2 0 4 51.30

1.7528 4 2 2 2 52.14

1 7 /. 7 0 Z U U

O Q O DZ . JZ

1.7291 2 -1 3 3 52.91

1.7218M 8 -4 2 2 53.15

1.7218M -2 3 3 53.15

1 .6806 3 2 4 0 54.56

CJ

A

U z JO . is /

1.6389 3 0 3 3 56.07

1.6193 5 -3 3 3 56.81

1.6149 4 -2 2 4 56.98

1.6015 3 0 0 4 57.50

i . ooy

D

ill z

A

U

1.5809 1 -1 2 4 58.32

1.5701 1 -4 0 4 58.76

1.5658 IL -3 2 4 58.94

1.5432 3 3 3 1 59.89

I . J i Zo iL -J H Z D i . ZZ

1.4961 IL 4 1 1 61 .98

1.4887M 2 -1 5 1 62.32

1.4887M 1 3 3 62.32

1 .4810M 3 -5 1 1 62.68

i . Ho 1 Ul i _ cJ i OJ DZ . Do

1.4778 2 0 2 4 62.83

1.4643M IL -4 3 3 63.48

1.4643M 3 2 2 63.48

1.4526 IL -4 2 4 64.05

1.4390 IL -5 2 2 64.73

1.4290 IL 1 5 1 65.24

3 361 30 1 2 0 26 50

3 203 IL 0 0 2 27 83

3 139 40 -2 0 2 28 41

2 606 15 -1 2 2 34 38

2 580 30 2 2 0 34 74

49
Mercury Sulfate, HgS04

Sample

The sample was obtained from Alfa Division,

Ventron Corp., Danvers, MA.

Color

Yellowish white

Structure

Orthorhombic, P2imn (31), Z = 2. The structure

was determined by Bonefacic [1963] and Kokkoros

and Rentzeperis [1963]. Aurivillius [1964]

reports that the symmetry is monoclinic rather

than orthorhombic.

Lattice constants of this sample

a = 4.8150(2) A

b = 6.5752(3)

c = 4.7810(2)

a/b = 0.7323

c/b = 0.7271

Volume o 151.36 A^

Density

(calculated) 6.509 g/cm^

Figure of merit

F30 = 118(0.008,31)

Additional patterns

1. PDF card 13-519 [Kokkoros and Rentzeperis,

U. Thessaloniki , Greece]

2. Aurivillius and Malmros [1961]

References

Aurivillius, K. (1964). Ark. Kemi 24, 151.

Aurivillius, K. and Malmros, B. (1961). Acta

Chem. Scand. 15, 1932.

Bonefacic, A. (1963). Croat. Chem. Acta 35,

195.

Kokkoros, P. A. and Rentzeperis, P. J. (1963).

Z. Kristallogr. Kristallgeometrie

Kristallphys. Kristallchem. 119, 234.

CuKai X = 1.540598 A; temp. 25±1 °C

o Internal standard W, a 3.16524 A

0 d(A) I hk£

4. 782 12 0 0 \ 18 . 54

3.884 0J 2 \ 0 22 . 88

3.865 85 0 1 1 22.99

3.392 100 1 0 1 26.25

3 . 288 75 0 2 0 27 . 10

3 .014 45 ]^ \ \ 29 . 62

? 707 At 0 9 \

2.408 25 2 0 0 31.32

2.390 17 0 0 2 37.60

2 . 361 60 2 \ 38 OQ

2 . 2457 20 0 \ 2 40 . 12

10 2 0 ]^ /il Q7

2.1412 20 1 0 2 42.17

2.0431 35 2 1 1 44.30

2.0361 25 1 1 2 44.46

1 . 9936M 35 1 3 0 45.46

1 . 9936M 0 3 1 45.46

1.9423 25 2 2 0 46.73

1.9333 16 0 2 2 46.96

1 . 8406 12 3 \ 49.48

1 . 7988 8 2 2 \ 50 . 71

1 7Q'^Q 14 I 2 2 50.86

1.6967 7 2 0 2 54.00

1.6440 17 0 4 0 55.88

1 .6154 7 0 3 2 56 . 96

1 .5936 3 0 0 3 57 .81

1 .5593 5 3 1 0 59 .21 1.5545 4 0 4 1 59.41

1.5353 9 2 3 1 60.23

1 s^i ^ 8 3 2 60.40

1 ^9 11^ 1 ,D^LD u ]^ 60 . 83

1J. . J"il1 ^09R IL 0 3 61 .22 1.5077 5 2 2 2 61.45

1.4791 15 1 4 1 62.77

19 \ 3 63.00

1 . 4342 3 0 2 3 64.97

1 . 3807 10 3 2 1 67.82

1.3576 5 2 4 0 69.14

1.3541 5 0 4 2 69.34

u 9 Q 2 70 . 09

1 3 0 2 70.61

i . j^.y J

-3 9 Q 70 83

AH

•3 1 9 791 . c.y 99

1.3060M 2 4 1 11.29

1.3039 5 1 4 2 72.42

1.2950 1 3 3 0 73.00

1.2684M 4 1 5 0 74.79

1.2684M 0 5 1 lk.l<i 1.2502 1 3 3 1 16.01

1.2452 5 1 3 3 76.43

50
Mercury Sulfate, HgS04 - (continued)

d(A) I hk£ 20(°)

1.2348 2 3 2 2 77.19

1.2320 4 2 2 3 77.40

1.2261 2 1 5 1 77.84

1i A 7Q "^Q 1.1804 2 2 4 2 81.47

1.1758 3 0 1 4 81.86

1.1673 IL 4 0 1 82.58

1. 1601 2 1 0 4 83.21

Z9 u J Z9 R"^ Q

1

O J . 7 i 1.1442 1 0 4 3 84.63

1.1387 1 3 3 2 85.14

1.1302 1 4 2 0 85.93

1.1218 2 2 5 1 86.73

1 1 or\f^ i . iZVJD 1i 1 CJ z0 oD . oJ 1.1166 4 3 4 1 87.24

1.1144 4 3 1 3 87.45

1.1002 IL 4 2 1 88.88

1.0960 2 0 6 0 89.31

1 OQLC) o 11 0£. A

. JZ

1.0751 IL 4 0 2 91.53

1.0681 IL 0 6 1 92.30

1.0611 1 4 1 2 93.09

1.0566 2 2 1 4 93.61

11

.

UHyO 9Z AU

o A 1.0430 3 1 6 1 95.22

1.0394 3 2 5 2 95.65

1.0352 1 3 4 2 96.16

1.0335 2 2 4 3 96.37

1 0302 1 Q 11 ? o . / o 1.0254 IL 1 3 4 97.39

1.0218 2 4 2 2 97.85

1.0171 IL 3 5 0 98.46

1.0050 3 3 3 3 100.08

.9974 2 2 6 0 101.13

.9949 2 3 5 1 101.47

.9924 3 1 5 3 101.83

51
Mercury Sulfate, Hg2S04

Sample

The sample was reagent material obtained

from Kahlbaum, Berlin, Germany.

Color

Yellowish white

Structure

Monoclinic, P2/a (13), Z = 2, isostructural

with mercury selenate. The structure was determined by Dorm [1969].

Lattice constants of this sample

a = 8.365(1) A

b = 4.4262(5)

c = 6.2785(9)

P = 91.77(1)°

a/b = 1.8899

c/b = 1.4185

Volume o 232.34

Density

(calculated) 7.108 g/cm^

Figure of merit

F30 = 76.4(0.013,30)

Reference intensity

I/I , = 3.4(3) corundum

Additional pattern

1. PDF card 1-0838 [Hanawalt et al., 1938]

References

Dorm, E. (1969). Acta Chem. Scand. 23, 1607.

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

CuKai \ = 1.540598 A; temp . 25±1 °C

Internal standard W, a = 3 . 16524

0A

d(A) I hkSL 20('')

6.28 4 0 0 1 14.08

4.427 80 0 1 0 20.04

4. 182 75 2 0 0 21.23

3.916 1 1 1 0 22.69

3.619 25 0 1 1 24.58

3.530 4 -2 0 1 25 .21 3.432 25 2 0 1 25.94

3.342 7 -1 1 1 26.65

3.296 13 1 1 1 27 .03

3. 136 20 0 0 2 28.44

3.039 100 2 1 0 29.37

2.712 12 2 1 1 33.00

2.560 25 0 1 2 35.02

2.549 20 -2 0 2 35 . 18 2.473 7 2 0 2 36.29

2.468 7 -1 1 2 36.38

2.433 IL 1 1 2 36.92

2.359 2 3 1 0 38 . 12 2.228 2 -3 1 1 40 . 46

2.214 12 0 2 0 40.72

2.209 20 -2 1 2 40.82

2.189 2 3 1 1 41.21

2. 159 6 2 1 2 41.81

2.139 IL 1 2 0 42.22

2.090M 20 4 0 0 43.25

2.090M 0 0 3 43.25

2.087 14 0 2 1 43.32

2.029 6 -1 2 1 44.63

2.021 5 1 2 1 44.81

2.002 IL -4 0 1 45.27

1 964 4 4 0 1 46 18

1 956 7 2 2 0 46 38

1 8909M 16 0 1 3 48 08

1 8909M 4 1 0 48 08

1 8759 1 -2 2 1 48 49

1 8600 5 2 2 1 48 93

1 8561 4 -1 1 3 49 04

1 8487 6 2 0 3 49 25

1 8085 4 0 2 2 50 42

1 7958 6 4 1 1 50 80

1 7747 1 -1 2 2 51 45

1 7644 6 -4 0 2 51 77

1 7613 5 1 2 2 51 87

1 7413 5 -2 1 3 52 51

1 7333 1 3 2 0 52 77

1 7159 1 4 0 2 53 35

1 7055 6 2 1 3 53 70

1 6784 2 -3 2 1 54 64

1 6705 4 -2 2 2 54 92

1 6626 2 3 2 1 55 20

52
Mercury Sulfate, Hg2S04 - (continued)

d(A) I hkJi 20(°)

1 . 6492 2 2 2 2 55 .69

1 . 6386 6 -4 1 2 56 . 08

1 . 5992 IL 4 1 2 57 . 59

T C ^ O /

(J 0 A- CO o o 58.03

1.5643 IL 5 1 0 59.00

1 C O Q ^

1

[7 -J i i DU .0/

1 .5188 4

f 2 0 60 . 95

1 . 5044 1 3 2 2 61 . 60

1 . 4893 IL 1 2 3 62 . 29

1.4838M IL -2 0 4 62.55

1 . 4838M -4 2 1 62.55

1 . 4753 IL 0 3 0 62.95

1 . 4692 1 4 2 1 63 . 24

1 . 4561 1 4 0 3 63 . 88

1.4390 1 -2 2 3 64.73

1 /. 0 1: o

i U i 1 £ / OA

1 A O O O

1 1 3 65 . 59

1.4174 3 -1 3 1 65.84

1 /. 1 "5 ft 1 . H 1 Jo z 1 oJ i DO . U J 1.4070 1 -2 1 4 66.39

1.3910 1 2 3 0 67.25

1.3831 2 4 1 3 67.69

1.3798 2 -4 2 2 67.87

53
Nicotinic Acid, CeHsNOg

Synonym

1. 3-Pyridinecarboxylic Acid

CAS registry no. 59-67-6

Internal standard W, a 3.16524 A

d(A) I hk£ 20(°)

Sample 7 100 u

11 1 ID • 4j

The sample was NBS Standard Reference Material 4 362 40 0 2 1 20. 34

148. It is used for checking microdeter- 4 185 25 -1 2

11 21 21 minaticns of carbon, hydrogen and nitrogen. 3 743 7 1 1 1 23 75

3 588 55 -2 0 1 24 79 Color

Colorless oJ A9Q 70 _9Z

1i 1 ZD y D

oJ

^1J I'*A 80 Z9 0 ZD oo Optical data Q 4.971 1inM ZO 1 Z9 11 97Z / 9AZ4

Biaxial(-), N = 1.424(2), N = 1.717, N 1.79. "

^

OJ z071/ inM 1 o 11 Z97/ 3 188 50 2 1 n\j 27 96

2V = 46° [Wright and King, 1950]. OO 7 _9z

0 1 ^y 9'^

Structure

Monoclinic, P2i/a (14), Z = 4, [Wright and

King, 1950].

oJ

0£.02

y 1 Uli

881

83

3

_ 110-2

2

94

]^ 2

2

02

0

^y9Q

30

31

j£. 63

63

01

Lattice constants of this sample

0 oOy 3 9 2 ^1j> i

1 c; 1

J

a - 7.222(2) A

0

c. 77*^ 4

3

1 26

b = 11.672(3) 0 D / Ull 4

1 A n

c = 7.178(2) 9 O / \Jil n AH

p = 113.42(2)° 2 628M 11 -1 3 2 34 09

a/b = 0.6187 2 628M -\ 4 1 34 09

c/b = 0.6150 2 513 6 0 3 2 35 70

9 JO 1 5 _0£. J 2

71; Volume o •^47 12 \ 4 1 JO 31

555.3 A^ 2 298 5 -2 0 39 16

Density 9 zoy 7 1 A 2 R7 (calculated) 1.473 g/cm^ 2 X J u 11 0 0 3 41 07

9 1I/O7R 10 -\ ]^ 41 43

Figure of merit 9 1 7 1 J / 3 u

11 3 H 1 0.^ F30 = 47.8(0.011,57) 2 145M 3 -3 2 2 42 09

Reference intensity 9£. 1 2 LOHZ. uy

corundum 0-95(3) 9

1

uuy

Q QA

3

2

11J

J

O

19 40 flR uo

ftR uo Additional pattern 1i Q 77M 2 J 1 ou

1. PDF card 24-1843 [Wright and King, 1950] 1 977M 2 0 2 45 86

Reference I 2 _9 1 46 37

Wright, W. B. and King, G. S. D. (1950). i QAQ 1 9 2 46 56

i Q 0 Q y zo 1

1i AH 2

1 905 1 0 5 2 47 71

1 866M 1 1 6 48 77

1 866M 0 6 1 48 77

1 8496M 1 -1 6 1 49 22

1 8496M 1 1 3 49 22

1 8094 3 -3 4 2 50 39

1 8064 4 -2 4 3 50 48

1 7833+ 7 1 2 3 51 18

1 7833+ -2 0 4 51 18

1 7628+ 3 -4 1 1 51 82

1 7628+ 2 3 2 51 82

CuKai X = 1.540598 A; temp. 25±1 °C

54
Oxalic Acid Hydrate, C2H204-2H20

Synonym

1. Ethanedioic acid dihydrate

2. Hydrogen oxalate hydrate

CAS registry no. 6153-56-6

Sample

Oxalic acid hydrate, analytical reagent was obtained from Mallinkrodt, St. Louis, MO

63147. It was dissolved in distilled water at room temperature. The solution was allowed to evaporate partly at room temperature and the

precipitate was filtered.

Color

Colorless

Structure

Monoclinic, P2i/a (14), 1=2. The structure

was last refined by Ahmed and Cruickshank [1953]

who correlated various earlier data.

Lattice constants of this sample

a = 11.890(3) A

b = 3.6070(7)

c = 6.121(1)

P = 103.31(3)°

a/b = 3.2966

c/b = 1.6971

Volume o 255.4 A3

Density

(calculated) 1.639 g/cm^

Figure of merit

F30 = 52.8(0.012,47)

Additional pattern

1. PDF card 14-832 [de Wolff, Techn. Phys

.

Dienst, Delft, Holland]

Reference intensity

^^""corundum 1-63(6)

Reference

Ahmed, F. R. and Cruickshank, D. W. J. (1953). Acta Crystallogr. 6, 385.

0 CuKtti A = 1.540598 A; temp

.

25±1 °C

Internal standard Si, a — 5

0 43088 A

d(A) I hkJi 20(°)

5.94 25 0 0 1 14.89

5.79 4 2 0 0 15.30

4.729 30 -2 0 1 18.75

3.737 IL 2 0 1 23.79

3.443 16 1 1 0 25 .86

3.075 100 -1 1 1 29.01

2.937 10 -2 0 2 30.41

2.874 8 -4 0 1 31.09

2.632 1 3 1 0 34.03

2.595 4 2 1 1 34.53

2.562 4 -3 1 1 34.99

2.431 17 2 0 2 36.95

2.396 6 4 0 1 37.51

2.364 12 -4 0 2 38.03

2.333 2 -1 1 2 38.56

2.296 6 0 1 2 39.20

2.279M 12 3 1 1 39.51

2.279M -2 1 2 39.51

2.257 8 4 1 0 39.92

2. 178 1 1 1 2 41.42

1.986 3 0 0 3 45.65

1.978 3 -4 1 2 45.84

1.947 IL 5 1 0 46.61

1.929 2 6 0 0 47.08

1 .8354 2 3 1 2 49.63

1 .8210 IL -6 0 2 50.05

1.8035 IL 0 2 0 50.57

1.7734 2 -1 1 3 51.49

1.7679 1 -2 1 3 51.66

1 . 7578 IL 2 0 3 51.98

1.7395 1 0 1 3 52.57

1.7236 2 -1 2 1 53.09

1.7218+ 2 6 0 1 53.15

1.7218+ 2 2 0 53.15

1.7011 IL 6 1 0 53.85

1 .6915 IL 1 2 1 54. 18

1 .6710 2 1 1 3 54.90

1.6446 1 -4 1 3 55.86

1 .6169 1 -3 2 1 56.90

1.5802 1 2 1 3 58.35

1.5422 2 0 2 2 59.93

1.5371M 3 3 2 1 60.15

1.5371M -2 2 2 60. 15 1.5307M 2 4 2 0 60.43

1.5307M -2 0 4 60.43

55
Picric Acid, C6H3N3O7

Synonym

1. 2 ,4,6-Trinii cophenol

CAS registry no. 88-89-1

Sample

The sample was obtained from the General

Chemical Division, Allied Chemical and Dye

Corp., New York, NY. It was recrystallized

from water.

Color

Light yellow

Structure

Orthorhombic, P2ica (29), Z - 8 [Bredig and

Holler, 1929].

Lattice constants of this sample

a = 9.723(4)A

b = 19.139(6)

c = 9.271(3)

a/b = 0.5080

c/b - 0.4844

Volume o 1725.3 A^

Density

(calculated) 1.764 g/cm^

Figure of merit

F30 = 42.5(0.017,41)

Additional pattern

1. PDF card 9-789 [Morse and Baun, Wright

Air Development Center, Wright-Patterson

AFB, Ohio]

Reference

Bredig, M. A. and Holler, H. (1929).

2. Kristallogr. Kristallgeometrie

Kristallphys . Kristallchem. 71^, 331.

0- CuKai \ - 1.540598 A; temp

.

25±1 "C

Internal standard Ag, a - 4.

0 08651 A

0 d(A) I hk£ 20(°)

9.56 20 0 2 0 9.24

6.65 AU 2 1 13.31

6.38 6 0 3 0 13.88

6.34 6 1

1X11 13.96

5.49 45 1 2 1 16.13

5.245 1 0 3 1 16.89

4.784 mj \j 4 0 18.53

4.706 15 2 1 0 18.84

4.629M 25 0 19.16

4.629M 1 3 1 19.16

4.507 11 0 1 2 19.68

4.327 iO z 2 0 20.51

4.247 19 0 4 1 20.90

4.184 20 1 9 21.22

4.087 19 1 1 2 21.73

3.901 90 1 4 1 22.78

3.869 9 3 0 22.97

3.831M 60 1 2 2 23.20

3.831M 0

1; D 23.20

3.750 70 0 3 2 23.71

3.569 30 2 3 1 24.93

3.500 11 3 2 25.43

3.411 19 2 4 0 26.10

3.351 14 2 9 26.58

3.326M 12 0 4 2 26.78

3.326M 1 5 1 26.78

3.203 A 4 1 27.83

3.191 5 0 6 0 27.94

3.152 13 1 0 28.29

3.015 90 0 6 1 29.61

2.954 7 0 5 2 30.23

2.944 y u 2 3 30.34

2.909 7 1 1 3 30.71

2.879 25 1 0 1 31.04

2.862 40 2 5 1 31.23

2.822 9 1 5 2 31.68

2.815 i J i 2 3 31.76

2.780 6 0 3 3 32.17

2.673 25 1 J 33.50

2.667 27 2 6 0 33.57

2.626 8 0 6 2 34.11

2.597 9 0 4 3 34.51

2.576 11 3 4 1 34.80

2.564 11 2 6 1 34.96

2.532 6 1 7 1 35.42

2.523 5 2 5 2 35.56

2.509 9 1 4 3 35.76

2.411 3 4 1 0 37.27

2.389 3 3 5 1 37.62

2.355M 5 4 2 0 38.18

56
Picric Acid, C6H3N3O7 - (continued)

0 a

TJ.

2.355M 0 7 2 38. 18 2.313 8 2 6 2 38.90

2.290M 2 2 4 3 39.32

2.290M 1 7 2 39.32

2 4

3 0

2.255M 3 1 0 4 39.94

2.255M 1 8 1 39.94

2.208M 3 3 6 1 40.83

2.208M 4 3 1 40.83

z.9 . 11 ROM own 0£. u

•3 uH

2.180M 3 2 3 41.39

2.153 3 4 0 2 41.93

2.126M 9 0 8 2 42.49

2.126M 1 3 4 42.49

2 . 094 3 2 0 4 43 . 17

2.085 4 0 4 4 43.36

2.076 5 1 8 2 43.56

2.041+ 5 3 6 2 44.35

2.041+ 4 3 2 44.35

2.021 4 2 6 3 44.82

2.004M 3 1 7 3 45.22

2.004M 4 5 1 45.22

1.948M 4 2 9 0 46.58

1.948M 2 8 2 46.58

1.931 3 3 5 3 47.02

57
Potassium Chromium Sulfate, KCr(S04)2

CAS registry no. 10141-00-1

Sample

The sample was prepared by heating KCr (804)2 '121120 at 300 °C for several days. The crystallinity

was improved by heating at 700 °C. However some impurity lines developed at this temperature,

and therefore there may be minor errors in the

intensities

.

Color

Medium yellow green

Structure

Hexagonal, P321 (150), Z = 1, isostructural with

other dehydrated alums such as KA1(S04)2 and

NH4AI (804)2- The structure of these compounds

was studied by Vegard and Maurstad [1928].

Lattice constants of this sample

a 3 4.7547(6)A

c = 8.054(2)

c/a = 1.6939

Volume o 157.68 A^

0 CuKOi \ = 1.540598 A; temp

.

25±1 °C

Internal standard Si, a = 5

0 43088 A

0 d(A) T hk£ 20(°)

8.06 40 0 0 1 10.97

4.115 15 1 0 0 21.58

3.664 100 1 0 1 Ik. 21 2.879 75 1 A

U Z 31.04

2.685 10 0 0 3 33.34

2.377 35 1 1 0 37.81

2.280 8 1 1 1 39.50

2.0466 10 1 1 2 44.22

1.9948 4 2

r\U i 45.43

1.8333 19 2 0 2 49.69

1.8085 13 1 0 4 50.42

1.7795 1 1 1 3 51.30

1.6110 2 0 0 •J 57.13

1.5566 3 2 1 0 59.32

1 .5364 10 1 1 4 60.18

1.5288 8 2 1 1 60.51

1.4514 13 2 1 2 64.11

1.4398 4 2 0 4 64.69

1.3724 12 3 0 0 68.29

Density

(calculated) 2.983 g/cm^

Figure of merit

Fi9 = 74.6(0.010,25)

Additional pattern

1. PDF card 3-325 [Dow Chemical Co.]

Reference

Vegard L. and Maurstad, A. (1928). Z. Kristallogr,

Kristallgeometrie Kristallphys . Kristallchem.

69, 519.

i

58
Potassium Iron Sulfate (Yavapaiite), KFe(S04)2

CAS registry no. 13718-65-5

Sample

The sample was precipitated by adding ethyl

alcohol to a concentrated solution of KOH and

Fe(0H)3 in H2SO4.

Color

Colorless

Structure

Monoclinic, C2/m (12), Z = 2, (Button, 1959].

Lattice constants of this sample

a = 8.155(1)A

b = 5.1539(6)

c = 7.877(1)

p = 94.85(1)°

a/b = 1.5823

c/b = 1.5284

Volume o 329.9

Density

(calculated) 2.890 g/cm^

Figure of merit

F30 = 56.2(0.017,32)

Reference intensity

I/I , = 0.99(3) corundum

Additional patterns

1. PDF card 12-632 [Button, 1959]

2. Corey and Sidhu [1945]

References

Hutton, C. 0. (1959). Amer. Mineral. 44, 1105.

Corey, R. C. and Sidhu, S. S. (1945). J. Am. Chem. Soc. 67, 1490.

CuKofi k = 1.540598 A; temp

.

25±1 °C

Internal standard Si, a = 5.

0 43088 A

0 d(A) I hkS. 20(°)

7.87 70 0 0 1 11.23

4.354 11 1 1 0 20.38

4.066 50 2 0 0 21.84

3.885 70 -1 1 1 22.87

3.739M 65 -2 0 1 23. 78

3.739M 1 1 1 23.78

3.494 55 2 0 1 25.47

2.985 100 -1 1 2 29.91

2.854 50 1 1 2 31.32

2.711 6 2 0 2 33.02

2.617 6 0 0 3 34.24

2.578 30 0 2 0 34.77

2.449 1 0 2 1 36.67

2.399 55 3 1 0 37 .46

2.343 2 -3 1 1 38.39

2.288M 10 -2 0 3 39.34

2.288M -1 1 3 39.34

2.197 3 1 1 3 41.04

2. 176 1 2 2 0 41.46

2. 154 13 0 2 2 41 .91

2.120M 18 -2 2 1 42.61

2.120M 2 0 3 42.61

2.073 2 2 2 1 43.63

2.031 7 4 0 0 44.57

2.007 1 -4 0 1 45. 13

1.980 2 3 1 2 45.79

1.963 3 0 0 4 46.22

1.941 13 -2 2 2 46.77

1.927 3 4 0 1 47. 13 1.869M 12 -4 0 2 48.69

1.869M 2 2 2 48.69

1.837M 10 -3 1 3 49.58

1.837M 0 2 3 49.58

1 .829 14 -2 0 4 49.81

1 .821 6 -1 1 4 50.05

1.7597 6 1 1 4 51.92

1.7450 11 4 0 2 52.39

1.7111M 4 -2 2 3 53.51

1.7111M 2 0 4 53.51

1.7055 3 3 1 3 53.70

1.6801 2 1 3 0 54.58

1.6492 5 -1 3 1 55.69

1.5836 2 -4 2 1 58.21

1 .5691 4 0 0 5 58.80

1.5609 4 0 2 4 59.14

1.5552 8 -1 3 2 59.38

1.5500 8 5 1 0 59.60

1.5353 4 1 3 2 60.23

1.5137 12 -4 2 2 61.18

1.4974M 5 5 1 1 61.92

59
Potassium Iron Sulfate (Yavapai ite) , KFe(S04)2 - (continued)

d(A) I 20(°)

1.4913 9 -2 2 4 62.20

1.4827 2 -5 1 2 62.60

1.4657 6 3 1 4 63.41

1.4510 9 3 3 0 64. 13 1.4453 10 4 2 2 64.41

1 .4251+ 2 2 2 4 65.44

1.4251+ -1 3 3 65.44

1.4036M 5 -4 2 3 66.57

1 .4036M 5 1 2 66.57

1.3538M 2 6 0 0 69.36

1.3538M -6 0 1 69.36

1.3234 3 4 2 3 71 . 19 1.3078 2 0 0 6 72.17

1 .2936 1 -3 3 3 73.09

1.2885M 6 5 1 3 73.43

1.2885M 0 4 0 73.43

1.2682 6 -1 1 6 74.80

1.2669 9 -5 1 4 74.89

1.2281 1 2 4 0 77.69

1.2184 1 -2 4 1 78.43

1.2157 4 2 0 6 78.64

1.2086 2 2 4 1 79.19

1.1990M 2 6 2 0 79.95

1.1990M -6 2 1 79.95
Potassium Nitrosyl Ruthenium Chloride, K2NORUCI5

Sample

These data are essentially the same pattern

reported by Swanson et al. [1963], with minor

revisions. The pattern has been indexed using

crystallographic data published since 1963. The

very small sample used then was a special

preparation and is no longer available. The

original sample had been prepared from a mixture

of a soluble ruthenium salt with KC] and

concentrated HNO3

.

Color

Very dark red

Optical data

Biaxial(+), N = 1.750, N = 1.762, N = 1.777,

2V 90° ^ ^

Structure

Orthorhombic, Pranb (62), Z = 4 [Khodeshova and

Bokii, 1964; de Wolff, 1968].

Lattice constants of this sample

a = 10.369(4)A

b = 13.296(4)

c = 6.894(3)

a/b = 0.7798

c/b = 0.5185

Volume o 950.4

Density

(calculated) 2.701 g/cm^

Figure of merit

F30 = 54.6(0.018,31)

Additional patterns

1. PDF card 24-886, revised by PDF editors

[Swanson et al. , 1963]

2. Powder Diffraction Data , [1976]. The data

is very nearly the same as that given here.

References

Khodeshova, T. S. and Bokii, G. B. (1964). J. Struct. Chem. 5, 130.

Powder Diffraction Data from the Joint Committee

on Powder Diffraction Standards Associateship

at the National Bureau of Standards (1976).

(The Joint Committee on Powder Diffraction

Standards, Swarthmore, PA, 19081), p. 387.

Swanson, H. E., Morris, M. C, Stinchfield, R. P. and Evans, E. H. (1963). Nat. Bur. Stand.

U.S. Monogr. 25, Sec. 2, 29.

de Wolff, P. M. (1968). J. Appl. Crystallogr.

1, 108.

0 CuKai A. = 1 .540598 A; temp 25±1 ° C

Internal standard Ag, a =

0

AA

0 d(A) I hk£ on 0 ^

2fc)(, J

6.13 8 0 1 1 14.44

5 . 75 100 1 U 1 5 .61 95 1 2 0 15 . /y

5 . 28 17 1 1 1

1 ^ "7 0 lo . /O

5 . 19 25 2 0 0

1 T Ail

1 / . uo

4.790 30 0 2 1 18.51

4. 352 IL 1 2 1 20 . 39

4 . 085 6 2 2 0 21 . /H

3 . 962 10 2 1 1 22 . 42

3 . 731 4 0 3 1 23 . 83

3.520 25 2 2 1 25.28

3 . 509 25 1 3 1 25 . ib

3 . 450 25 U U Zj . oU

3 . 335 lo 0 1 2 ZD . / 1 3 . 325 16 0

1L\ 0 ZD . /y

3.176 IL 1 1 2 28.07

3.091 12 3 0 1 3 . 068 11 3 2 0 zy . Uo

3 . 028 15 0L 1 on /.

0

zy . ^0

z . yyb U

1i zy . ou

2.934 7 1 2 2 30.44

2 . 879 13 1 1 J 1 . UH

2.871 13 2 0 2 31 . 1 J

2 . 805 35 2 1 2 31 . 88

2 . 800M 35 3 2 1 0 1 A / 31.94

2. BOOM 2 4 0 31.94

2 . 720 35 U

0i0 00 Qn jz . yu

2 . 632M 00 z

0 0z

0/. r\o

2 . 632M 1 J z

0/. AO

2 . 594M 50 2 1 O/i 1^ <^

2.594M 4 0 0 34.55

2.481 IL 0 5 1 36 . 18

2.409 7 2 3 2 37 . 29

2.393 10 0 4 2 37 . 56

2 . 277 15 4 2 1 39 .54

2.262 10 3 4 1 39.82

2 . 238 4 2 5 1 W/.A 0

. 20

2.211 10 1 1 3

/.A 7 0

2 . 167 IL 1 0 0 'tl . 05

2 . 137 IL 3 3 2 42 . 26

2. 105 7 0 5 2 42.93

2.072 14 4 0 2 43 . 66

2 . 063 16 1 5 2

/ 0 0 / 43 . 84

2.047 6 4 1 2 44 . 22

2.037 7 2 6 0 44.44

2.000 4 1 3 3 45.30

1 .980 10 5 2 0 45.78

1.959 4 4 4 1 46.32

1.954 4 2 6 1 46.44

61
Silver Thiocyanate, AgCNS

CAS registry no. 506-64-9

Sample

The sample was precipitated by adding AgNOs

solution to one of KCNS.

Color

Colorless

Structure

Monoclinic, C2/c (15), 2=8, [Lindqvist, 1957]

Lattice constants of this sample

a - 8.774(2) A

b = 7.972(1)

c = 8.182(2)

P - 93.78(2)°

a/b = 1.1006

c/b = 1.0263

Volume o 571.1 A^

Density

(calculated) 3.860 g/cm^

Figure of merit

F30 = 54.6(0.014,39)

Reference intensity

^^^corunduiB 2.95(9)

Additional pattern

1. PDF card 12-382 [Pistorius, University of

California, Los Angeles, Calif.]

Reference

Lindqvist, J. (1957). Acta Crystallogr.

10, 29.

CuK0i A. = 1.540598 A; temp

.

25±1 °C

Internal standard Si, A = 5 43088 A

d(A) I hkl 20(°)

5.890

4.674

4.079

3.577

3.426

65

100

525

3

1 1 0

1 1 1 0 0 2

0 2 1 -112

15.03

18.97

21.77

24.87

25.99

0 a ^nj T±

3.089 55 -2 0 2 28.88

9 OAS 11 nu z.9 n

? 8Q

1

^ . 0 17 i 1 9 2 0

0i- q 0

0£- 2 J X . JO 2.810 19 -2 2 I 31 . 82

2.732 80 2 2 1 32.75

Z. . UHO 1 n 11

1X

'^'^ R9

9 SA9 1i iH

1 Q 9R

9 S 1 9 1 J

_ 1 1 J . / X 9 i^n A 11

11 3

-J '\f> Q7

2.415 4 1 3 1 37.20

Z. . j*4 1

1 7 9 9 z9 "^R A9

9 9 A7 9"^ AU 9z J

9 9 1 A 1

J

-5 1

J. 9z An 79

z9 1 ftft . 1 00 u H 0 AlH 1 . 99ZZ.

2.177 13 -1 3 2 41.44

2 140 4 Q 2 42 20

9 nA6 4 £. z9 44 . 23

9 nil 1 ^ f)U u 4

1 QQ^M T _ ^ 11

•3 AS A7

1.993M 0 4 0 45.47

0 J 0 A6 1 S

1 9'^6l 4 0 4 46 . 89

1 . 9191 4 4 2 0 47 . 33

1 . 9036 4 47 . 74

1.8991 11 -2 0 4 47.86

1 9 -A 9 11 AR flS

•3 11 AR (Ti

1i . Rill 0 / / / 1 9 L*4 f)u z9 48 44

i . 0 / 0 / a0

-3

]^ 48 55

1.8145 3 2 4 0 50.24

1 . 8051 5 2 0 4 50.52

1 . / 7 1 u 4 0 4 2 SO Q3

1 . / 0 1

0

4 _ T

Z. 4 ]^ J X . ^J

0 0z. 4 X S 1 RQ

1.7401 6 3 3 2 52.55

I . 1 iUj 11

c: X 0u Js^J • JS'^J

1 (^1 Ll 9 _ 9Z. A )

JL SA 77

1 . DjZ

/

rtJ J

1X1X JSSJ . JUS6

1 . 6405 c. J 2 4 2 56 .01

1.6125 2 -4 2 3 57.07

1 . 6084 0 4 3 57 . 23

1 S779 2 ]^ 3 4 58 . 47

1 . 5441M 2 -4 0 4 59 . 85

1

J. . J'^AA^M H*+ ill _ 11 J

1X sq RS

1 .5373 3 1 5 1 60. 14 1.5275 4 4 2 3 60.57

1.4736 3 4 4 0 63.03

1.4618M 4 5 3 0 63.60

1.4618M -4 4 1 63.60

62
Sodium Aluminum Fluoride (Chiolite), NagAlsF

Sample

The sample was made by treating NaHCOs and Al

powder with HF solution. The precipitate was dried and heated to 450 °C for 10 minutes.

Color

Colorless

Structure

Tetragonal, P4/mnc (128), 1-1. The

structure of Na5Al3Fi4 was studied by Clausen

[1936], and refined by Brosset [1938].

Lattice constants of this sample

a = 7.0142(8) A

c = 10.400(3)

c/a = 1.4826

Volume o 511.6 A^

Density

(calculated) 2.998 g/cm^

Figure of merit

F30 = 61.2(0.014,35)

Reference intensity

'"''''^corunduin 1-15(5)

Additional pattern

1. PDF card 2-749 [Clausen, 1936] [Brosset,

1938]

References

Brosset, C, (1938). Z. Anorg. Allgem. Chem.

238 , 201.

Clausen, H. , (1936). Z. Kristallogr.

Kristallgeometrie Kristallphys

.

Kristallchem. 95, 394.

CuKfli A = 1.540598 A; temp. 25+1 °C

Internal standard Si, a = 5 43088 A

d(A) I hki 2e(°)

5.81 20 1 0 1 15 . 24

5 . 202 30 0 0 2 17 . 03

4.962 10 1 1 0 17.86

3.589 6 1 1 2 24.79

3.505 15 2 0 0 25 . 39

3. 107 3 1 0 3 28.71

3.004 18 2 1 1 29 . 72 2.909 100 2 0 2 30.71

2.601 7 0 0 4 34.46

2.481 8 2 2 0 36 . 18

2.325 50 2 1 3 38.69

2.303 6 1 1 4 39 .08

2.282 8 3 0 1 39.46

2.239 8 2 2 2 40.24

2.219 12 3 1 0 40.62

2. 170 20 3 1 1 41.58

2.089 2 2 0 4 43.27

2.040 2 3 1 2 44.38

2.002 25 2 1 4 45.27

1.996 20 1 0 5 45 . 39

1 .946 11 3 2 0 46.64

1 .940 7 3 0 3 46.80

1.7939 25 2 2 4 50.86

1.7537 23 4 0 0 52.11

1.7340M 5 2 1 5 52 . 75

1.7340M 0 0 6 52.75

1 . 7020 2 4 1 0 53.82

1 .6970 2 3 2 3 53.99

1.6875 6 3 1 4 54.32

1.6786 6 4 1 1 54.63

1.6615 3 4 0 2 55.24

1.6538 3 3 3 0 55.52

1.6167 6 4 1 2 56.91

1.5684 3 4 2 0 58.83

1.5538M 25 3 0 5 59.44

1 5538M 2 0 6 59 44

1 5013 19 4 2 2 61 74

1 4532M 7 4 0 4 64 02

1 4532M 1 0 7 64 02

1 4284 1 4 2 3 65 27

1 4208M 1 3 2 5 65 66

1 4208M 2 2 6 65 66

1 4023 2 4 3 0 66 64

1 3945 4 3 3 4 67 06

63
Sodium Borate, Na2B407

CAS registry no. 1330-43-4

Sample

The sample was made by heating Na2B407 • IOH2O

at 500 °C for 72 hours.

Color

Colorless

Structure

Triclinic, PI (2), Z = 4. The structure was refined by Krogh-Moe [1974].

Lattice constants of this sample

a = 8.646(4) A

b = 10.506(4)

c = 6.572(2)

a = 94.95(2)°

P = 90.93(4)

y = 93.18(3)

a/b = 0.8229

c/b = 0.6255

Volume o 593.7 A^

Density

(calculated) 2.252 g/cm^

Figure of merit

F30 = 44.4 (0.014,49)

Additional patterns

1. PDF card 9-14 [Dasgupta and Banerjee, 1955]

2. PDF card 27-656 [Smith et al., Annual Report

to the Joint Committee on Powder Diffraction

Standards, (1974)]

References

Dasgupta, D. R. and Banerjee, B. K. (1955). J. Chem. Phys. 23, 2189.

Krogh-Moe, J. (1974). Acta Crystallogr. B30 , 578.

CuKOi k = 1.540598 A; temp

.

25±1 °c

Internal standard Si, a = 5 43088

0A

d(A) I hk£ 20(°)

10.46 7 0 1 0 8.45

8.64 5 1 0 0 10.23

6.55 20 0 0 1 13.51

6.49 35 1 1 0 13.63

5.78 10 0 -1 1 15.32

5.35 25 0 1 1 16.57

5.23 50 0 2 0 16.93

5.17 17 1 0 1 17.13

4.83 4 1 -1 1 18.34

4.77 4 -1 -1 1 18.58

d(A) I hk£ 2e(°)

4.64 8 -1 1 1 19.12

4.360 30 1 2 0 20.35

4.321 20 2 0 0 20.54

4.072 25 -2 1 0 21.81

3.926 100 0 2 1 22.63

3.879 12 1 -2 1 22.91

3.779 2 -1 -2 1 23.52

3.647 6 -1 2

1 24.39

3 . 484M 19 0 3 0 25.55

3.484M 2 -1 1 25.55

3.431+ 35 -2 -1 1 25.95

3.431+ -2 1 1 25.95

3.297 30 -1 3 0 27.02

3.235 16 2 2 0 27.55

3.205 10 0 -1 2 27.81

3.086M 16 2 -2 1 28.91

3.086M -1 0 2 28.91

3.035M 10 1 -3 1 29.41

3.035M 1 0 2 29.41

2.998 8 1 -1 2 29.78

2.972 8 0 3 1 30.04

2.859 11 -1 3 1 31.26

2.841 17 1 1 2 31.46

2.815 35 -3 1 0 31.76

2.790 20 -2 3 0 32.05

2.753 16 1 -2 2 32.50

2.670 45 0 2 2 33.54

2.580M 16 2 0 2 34.74

2.580M -3 2 0 34.74

2.541 9 -1 4 0 35.29

2.513 15 -2 3 1 35.70

2.459M 50 1 4 0 36.51

2.459M 3 2 0 36.51

2.412 8 1 -3 2 37.25

2.374 6 -1 -4 1 37.87

2.287 8 0 3 2 39.37

2.240M 6 -1 3 2 40.22

2.240M 1 4 1 40.22

2.176 13 0 -1 3 41.47

2.160M 11 3 3 0 41.79

2.160M 4 0 0 41.79

2.134 16 0 -4 2 42.32

2.121M 20 -2 -4 1 42.60

2.121M -2 4 1 42.60

2.087M 6 4 1 0 43.31

2.087M 1 -4 2 43.31

2.052 30 3 -2 2 44.10

2.040M 16 0 -5 1 44.37

2.040M 4 0 1 44.37

2.034M 16 -4 1 1 44.50

2.034M -4 2 0 44.50

2.022 25 1 -2 3 44.79

1.936+ 30 -4 2 1 46.90

1.936+ -1 4 2 46.90

1.923 25 -1 2 3 47.24
Sodium Borate, Na2B407 (continued)

o d(A) I hk£ 20(°)

1 .882+ 10 -4 3 0 48.33

1.882+ 3 4 0 48.33

1 .877 12 -3 1 48.45

1.870M 10 1 5 1 48.66

1.870M -2 -2 3 48.66

1.865 10 2 1 3 48.80

1 .837M 4 -3 3 2 49 .59 1.837M 0 -5 2 49.59

1 .821M 8 -4 0 2 50.05

1.821M -2 4 2 50.05

1.807 13 -2 2 3 50.46

1.784 4 4 0 2 51.15

1.746 7 3 3 2 52.36

1.724 6 1 -4 3 53.09

65
Sodium Borate Hydroxide Hydrate (Borax), Na2B405(0H)2 -81120

Synonym

1. Tincal

CAS registry no. 1303-96-4

Sample

The sample from Fisher Scientific Co.,

Fairlawn, NJ was recrystallized from aqueous

solution. It was somewhat unstable in dry

air, losing H2O to become the 5-hydrate. Because

of this instability it was impossible to obtain

consistent results with the intensity measurements .

Color

Colorless

Structure

Monoclinic, A2/a (15), Z = 4. The structure

of borax was studied by Morimoto [1956], and

refined by Levy and Lisensky [1978] using

neutron diffraction.

Lattice constants of this sample

a = 12.219(3) A

b = 10.665(3)

c = 11.884(2)

P = 106.64(2)°

a/b = 1.1457

c/b - 1.1143

Volume o 1483.8 A^

Density

(calculated) 1.709 g/cm^

Figure of merit

F30 = 44.2(0.014,48)

Additional patterns

1. PDF card 12-258 [Cipriani, 1958]

2. PDF card 24-1055 [Thomas and Soustelle,

1970]

3. Minder, W. [1935]

References

Cipriani, C. (1958). Atti Soc. Toscana Sci.

Natur. Pisa Mem. Processi Verb. Ser. A

65, 284.

Levy, H. A. and Lisensky, G. C. (1978). Acta

Crystallogr. B34, 3502.

Minder, W. (1935). Z. Kristallogr. Kristallgeometrie Kristallphys . Kristallchem . 92, 301.

Morimoto, N. (1956). Mineral J. Japan 2, 1. Thomas, G. and Soustelle, M. (1970). Bull.

Soc. Chim. Fr. 1970 , 4202.

0 = 1.540598 A; temp

.

Z 1 L

Tinterna i standard Si, a = 5

0

/, q A Q Q A

0 d(A) T

1 nKj6 2e(°)

7 7R D u 1

1i i i . jO

7 17 11 -1 1 11 9J.Z . J** ^ Q7 16 1 1 1 . 0 J) 5.84 z A Au 15.15

5.69 DO u u

0z 15.56

J . J J

7 Au zAu 10 . D 1 D

^ . onZU 20 -2 1 1 17 A A 4 . oDU 80 1 2 0

1ft OA io . Zh

3.936M Ac;1 z

0z 22.57

3.936M Z z

AU 22.57

J . ooy 1 Au z z . 0 J 0 . J y 0 7 2 0 2 9A. 7A O.J/ ^ S77M/ il 8 0 1 3 9A R7 3.577M Z z z 24.87

3.498M rD ~z 1 0J 25.44

11 z z

9^; Zj . AAf4

2 0 3 1 ZD9A . ZD9^

3 -1 3 1 ZD9 A 7 9 . / Z 3.187M Q0 1

1i 27.97

3.187M 1 1 QJ 27.97

Q0

_ 0J z z 9Q m

z . you 40 2 2 2 zy9Q . Qy AD

9z . Q9Q yzy 10 4 0 0 2.848 DO u u 31.39

2.833 bO z

0

1 31.55

9 7 AA i z

11 Q •^9 JZ . DO

Z9 . A7A D / 0 4 -3 3 1 AA

Z . ODD 9 0 4 0

"^^l AA

2 . 644M 5

-1 -

1

3

03 33.88

2 . 644M 1 J 33.88

Z . J / 0 lUU 1 1

•^A ftA

Z . jDDU 95 -2 3 3

"^A jH . Z . jODu 4 2 0 2.520 z

0 z z 35.60

2.459 X

1

J J i 36.51

Z9 ft 7 . Jo / _ Q -J QJ

'^7 J / . AADD

Z . 30 4 0 2 DO"^R '^A . JO

0 QA T Z . J4 1 25 3 1 3 Jo"58 A'^ . HJ 2.335 -z z 38.53

2.313 5 z A 38.91

9Z 9 ft

. Z JO 1 r -5 1 03 jy^Q . QAy\J Z . Z io y z 3 3 'UA A . A^DO

z . zU in 8 3 4 0

AHVA 0 7 . y 1 z . zu in -4 2 4

A A 0 7 H\j . y / 2.174 5 -3 4 2 41.51

2.162 6 -4 3 3 41.74

2.146 8 4 2 2 42.07

2.122 2 2 2 4 42.56

2.098 4 0 5 1 43.09

2.081 10 -1 5 1 43.46

66
Sodium Borate Hydroxide Hydrate (Borax), Na2B405(0H)2 '81120 - (continued)

o d(A) I hk£ 20(°)

2.076 7 -4 1 5 43.57

2.044 7 1 5 1 44.27

2.033 16 -6 0 2 44 . 52

2.015 8 4 1 3 44.96

1.989 2 3 3 3 45.58

1 . yojrl 3 -1 / / h5 . 7

1

-'» / 2 45 . 7

1

1 . 969M 5 -1 3 5 46 . 05

1.969M -2 3 5 46.05

1.950M 9 3 4 2 46.53

1 . 950M 6 0 0 46 . 53

1 . 913M 12 -3 3 5 47 .50

1 . 913M 2 1 5 47 . 50

1.898 11 0 0 6 47.89

1.855M 9 5 3 1 49.08

1 O C C M 1 . ODDtl -2 2

/•0 49 . 08

1 o o o

1 . 833 12 rD 2 0 49 . 7

1

1 . 790 4 -4 4 4 50 .98

1.777M 5 4 3 3 51.39

1.777M 0 6 0 51.39

1 . 758M 10 -6 3 1 51.98

1 . 758M 1 6 0 51 .98

1 . 748M 3 2 4 4 52.30

1.748M -4 5 1 52.30

1.731 2 -6 3 3 52.84

1 . 705M 8 2 5 3 53 .73

1 . 705M 2 3 5 53 .73

1 . 701M 11 -7 1 3 53 . 84

1.701M 2 6 0 53.84

1.6613 2 -3 1 7 55.25

1 . 6585+ 2 -7 2 2 55 . 35

1 . 6585+ 1 6 2 55.35

1 . 6159M 2 -4 1 7 56.94

1.6159M -6 4 2 56.94

1.5952 1 7 2 0 57.75

1 . 5841M 1 -1 5 5 58 . 19

1 . 5841M -2 5 5 58. 19

2 6 4 0 58 . 60

1 C "7 / AM 1 . 5740M 7 1 1 58 . 60

1.5457+ 2 0 4 6 59.78

1.5457+ -5 1 7 59.78

1.5313M 2 -2 3 7 60.40

1.5313M 5 2 4 60.40

1.5197M 3 4 6 0 60.91

1.5197M -3 3 7 60.91

o d(A) I hk£ 20(°)

1 . 5177M 3 -1 3 7 61 .00

1 .5177M -2 6 4 61 .00

1 . 5083 3 0 6 4 61 . 42

1.4853 2 -4 3 7 62.48

1.4538 1 -4 0 8 63.99

C0 D

OJ

OD

1 7 D J . i / 1.4303M -5 3 7 65.17

1.4233 4 0 0 8 65.53

1.4153 3 2 4 6 65.95

1.3608M 2 -5 2 8 68.95

1.3608M -6 3 7 68.95

67
Sodium Silicon Fluoride (Malladrite) , NaaSiFg

Sample

The sample was from Fisher Scientific Co.,

Fairlawn, NJ.

Color

Colorless

Structure

Hexagonal, P321 (150), Z = 3, isostructural

with Na2GeF6 and other hexaf luorides . The

structure is similar to that of K2S2O6. The

structure of Na2SiF6 was determined by Zalkin

et al. [1964]

.

Lattice constants of this sample

a = 8.8659(7) A

c = 5.0433(5)

c/a = 0.5688

Volume o 343.3 a3

Density

(calculated) 2.729 g/cm^

Figure of merit

F30 76.6(0.012,34)

Reference intensity

I/I corundum

= 0.87(2)

Additional patterns

1

.

3.

4.5.

PDF card 8-36 [African Explosives and Chem.

Ind. , Transvaal, South Africa]

PDF card 19-1193 [U.S. Bureau of Mines,

Albany, OR]

PDF card 25-1166 [Royal Ontario Museum,

Ontario, Canada], pattern is actually

sylvite (KCl)

Cox [1954]

Cipriani [1955]

References

Cipriani, C. (1955). Rend. Soc. Mineral.

Ital. 10, 253.

Cox, B. IT954). J. Chem. Soc. 1954 , 3251.

Zalkin, A., Forrester, J. D. , and Templeton,

D. H. (1964). Acta Crystallogr. 17' l^O^.

CuKai X = 1.540598 A; temp 25±1 °C

Internal standard Si, a = 5

.

0 43088 A

0 d(A) I hkSL 20(°)

5.041 13 0 0 1 17.58

4.429 100 1 1 0 20.03

4.213 95 1 0 1 21.07

3.331 90 1 1 1 26.74

3.056 50 2 0 1 29.20

2.902 9 2 1 0 30.79

2.558 5 3 0 0 35.05

2.521 7 0 0 2 35 .58 2.516 15 2 1 1 35.66

2.394 1 1 0 2 37.54

2.281 90 3 0 1 39.47

2.216 6 2 2 0 40.68

2. 191 4 1 1 2 41.16

2.129 3 3 1 0 42.42

2.107 4 2 0 2 42.88

2.030 9 2 2 1 44.61

1.9626 6 3 1 1 46.22

1.9043 10 2 1 2 47.72

1.7962 55 3 0 2 50.79

1.7616 4 3 2 0 51.86

1.6806 2 0 0 3 54.56

1.6629 20 3 2 1 55 . 19 1.6419 4 1 0 3 55.96

1.6269 9 3 1 2 56.52

1.5904 20 4 1 1 57.94

1.5718 4 1 1 3 58.69

1.5404 3 2 0 3 60.01

1 .5268 3 4 0 2 60.60

1.4776 11 3 3 0 62.84

1.4695 5 5 0 1 63.23

1.4548 8 2 1 3 63.94

1.4514 8 4 2 0 64. 11

1 .4049 3 3 0 3 66.50

1.3951M 8 4 1 2 67.03

1.3951M 4 2 1 67.03

1.3391 1 2 2 3 70.23

1.3302 3 5 1 1 70.77

1.3194 2 3 1 3 71.44

1.2751 1 3 3 2 74.33

1.2643 2 4 0 3 75.07

1 2609 2 0 0 4 75 31

1 2293 4 5 2 0 77 60

1 2160 3 3 2 3 78 61

1 2099 2 5 1 2 79 09

1 1869 1 4 1 3 80 93

1 1566 1 2 1 4 83 52

1 1411 2 6 0 2 84 92

1 1312 3 3 0 4 85 84

68
Sodium Titanium Oxide , NagTisOy

CAS registry no. 12034-36-5

Sample

The sample was prepared by dry heating Na2C03 + TiOg (anatase) at 1250 °C. Since Na evaporated,

NaOH plus moisture was added to make a paste.

The sample was then heated for 45 minutes at

1000 °C and then reheated for 17 hours at 950 "C

after correcting with Ti02.

Color

Colorless

Structure

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

was determined by Andersson and Wadsley [1961].

Lattice constants of this sample

a = 9.1279(7) A

b = 3.8032(5)

c = 8.5621(7)

P ^ 101.60(1)°

a/b - 2.4001

c/b = 2.2513

Volume o 291.17 A^

Density

(calculated) 3.441 g/cm^

Figure of merit

F30 - 115.3(0.008,32)

Additional pattern

1. PDF card 14-85 [Andersson and Wadsley,

1961]

Reference

Andersson, S. and Wadsley, A. D. (1961).

Acta Crystallogr. 14, 1245.

CuKofi X = 1.540598 A; temp 25±1 °C

Internal standard W, a 3. 16524

0A

d(A) I hkH 20(°)

8.95 7 1 0 0 9 .87

8 . 40 100 0 0 1 10 . 52

6 . 84 4 -1 0 1 12 .93 5.587 30 1 0 1 15.85

4.469 7 2 0 0 19.85

4 . 189 2 0 0 2 21.19

4. 130 5 -1 0 2 21 . 50

3.652 2 2 0 1 24.35

3.535 1 1 0 2 25. 17 3.464 35 0 1 1 25.70

3 . 422 5 -2 0 2 26 . 02

3 . 142 18 1 1 1 28. 38

3 . 005 7 -3 0 1 29 . 71 2.982 20 3 0 0 29.94

2.897 6 2 1 0 30.84

2 . 856 7 -2 1 1 31 . 29

2.817 8 0 1 2 31.74

2 . 799M 12 -1 1 2 31.95

2.799M 0 0 3 31.95

2.791 7 2 0 2 32.04

2.699 5 -3 0 2 33. 16

2 . 645 8 3 0 1 33.86

2.635 9 2 1 1 34.00

2.618 16 -2 0 3 34.22

2.588 7 1 1 2 34.63

2 . 543 6 -2 1 2 35 . 26

2 . 527 6 1 0 3 35 . 49

2 . 358 3 -3 1 1 38 . 13 2.346 4 3 1 0 38.33

2.282 1 -3 0 3 39.46

2.274 IL -1 1 3 39.60

2.251M 1 0 1 3 40 . 02

2 . 251M 2 1 2 40.02

2.236 2 4 0 0 40.31

2.172 2 3 1 1 41.54

2 . 158 1 -2 1 3 41 . 82

2 . 1050 3 1 1 3 42.93

2.0967 4 0 0 4 43. 11 2.0643 35 -2 0 4 43.82

2.0598 40 4 0 1 43.92

1 .9558M 6 -3 1 3 46.39

1 .9558M 1 0 4 46.39

1 .9271 2 4 1 0 47 . 12 1.9221 1 3 1 2 47.25

1.9009 20 0 2 0 47.81

1.8607M 2 3 0 3 48.91

1 .8607M 1 2 0 48.91

1.8547 3 0 2 1 49.08

1.8261M 2 4 0 2 49.90

1 .8261M -5 0 1 49.90

69
Sodium Titanium Oxide, Na2Ti307 - (continued)

o d(A) I hk.£ 20(°)

1 . 8149 10 -2 1 4 50 . 23

1 . 8105 7 4 1 1 50 . 36

1.7998 2 ] 2 1 50.68

1.7670 1 2 0 4 51.69

1 . 7333 1 -4 1 3 52 . 77

1 . 7279 IL -

1

2 2 52.95

1 . 7120 1 -1 0 5 53 . 48

1.6815 1 5 0 1 54.53

1.6716 1 3 1 3 54.88

1 . 6663 3 -5 0 3 55 . 07

1 . 6459+ 7 4 1 2 55 .81

1 . 6459+ -5 1 1 55 .81 1.6112 2 -5 1 2 57.12

1.6071M 3 -3 2 1 57.28

1 . 6071M -3 0 5 57 . 28

5

o 2A0 b 1 .hi*

1 £1 A O AM Z 1

/ 5 / . 4'* 1.5964 2 4 0 3 57.70

1.5797 1 -1 2 3 58.37

1.5612 5 -1 1 5 59 . 13

1 . 5413 ee -2 1 5 59 . 97

1 .5378M 6 5 1 1 60 . 12 1.5378M 5 0 2 60. 12 1.5195M 4 -5 0 4 60.92

1 . 5195M 1 2 3 60 . 92

1 . 5024 2

c -D 0 2 Di . by

1 . 4934 1

1 -k 0 5 62 . 10

1 .4902 1 6 0 0 62.25

1.4759 4 2 0 5 62.92

1 . 4720 6 4 1 3 63.11

1 . 4410 6 -6 0 3 64.63

1 . 4257M 2 -1 0 6 65 .41 1.4257M 5 1 2 65.41

1.4117M 5 -6 1 1 66.14

1.4117M -5 1 4 66 . 14

1 . 3980M 14 -2 2 DO . O /

1 . 398011 0 0 6 00

.

87

1.3969M 14 -6 1 2 66.93

1.3969M 4 2 1 66.93

1.3874 1 6 1 0 67 . 45

1.3759M 6 -3 0 6 68.09

1.3759M 2 1 5 68.09

1.3631 2 1 2 4 68.82

1.3507 1 3 0 5 69.54

1.3473 IL -6 1 3 69.74

1.3347 1 -1 1 6 70.50

70
strontium Chromiufn Oxide, Sr2Cr04

GAS registry no. 12206-20-1

Sample

The sample was made by heating Cr203 with

SrCr04 and Sr(0H)2 under N2 at about 1000 °C

for about 1/2 hour.

Color

Black

Structure

Orthorhombic, P2inb (33), Z = 8. The structure

of Sr2Cr04 has been studied by Wilhelmi [1967].

Lattice constants of this sample

a = 10.007(2) A

b = 14.194(3)

c = 5.809(1)

a/b = 0.7050

c/b = 0.4093

Volume o 825.1

Density

(calculated) 4.689 g/cm^

Figure of merit

F30 = 66.2(0.012,38)

Polymorphism

Kafalas and Longo [1972] report that Sr2Cr04

transforms to a K2NiF4 structure at 65 kbars

and 1000 °C.

Additional pattern

1. PDF card 19-1206 [Wilhelmi, 1967]

References

Kafalas, J. A. and Longo, J. M. (1972).

J. Solid State Chem. 4, 55.

Wilhelmi, K.-A., (1967). Ark. Kemi 26, 157.

^lilVU^ A. — 1 SiflSQR A • "> temp

.

J. 11 LCr irud X c> L.allUd I. U SI

,

—

0 A^ORR HJWOO rtA

0 d(A) I hkA 20(°)

•a 1X 0 1 1 7 f.A J . nn? uu / 9 0 0 17 7n LH 0

•3 1

i. 94 9R

3-663M 2 1 1 24.28

3.448 3 1 3 1 25.82

1

7

1 4 0 26 64

J> . J) '4 00 0 2 1 9fi fiA

1 Q i 9Q A 7 3.021 16 3 2 0 29.54

2.901 90 1 4 1 30.80

^

T

. oyBOOMAH 9 4 0 jv^ . 0 7 0 1 •^fl RQ

2

.

848 g 0 2 2.738 2 1 1 2 32.68

2.680 1 3 2 1 33.41

2 . 592 2 4 1 ^4 5R

2 . 550 2 0 5 1 J J 1 u

•a z.9 9 "^S 79

2.472M 4 2 1 1 36.31

2.472M 1 5 1 36.31

2 430 Av J 4 0

2 . 403 9 [ 3 2 ^7

2 368M 2 9 2 "^7 Q7

2.368M 0 6 0 31.97

2.360 6 4 2 0 38.10

2 . 303 I 6 0 "^Q OQ

A , A 1

J

z.9 5 1 J -7 . D 1

Z.9 . Ofil/

/. 1111 2.247 1 0 4 2 40.10

2.243 IL 3 4 1 40.18

9 9 1 Q f. 9 3 2 An

J

1± 4 2 AtH 1

1 . 1 J

9 . 1LyQ^Moil 0 0 i. A 1 1 2.187 8 4 2 1 41.25

2. 165 3 3 1 2 41.69

9 1

•3 9 6 0 A9HZ . ZZ99

9 nQ9 D 2 2

A"^ H J . ZU9n

9 nsn 1 8 9 A AA**** 1

. ID 1.9878 3 3 3 2 45.60

1.9252 9 5 2 0 47. 17

1 . 8916 0 1 Aft (\fy

1 R7Q

1

A

1 2 AC An

1 Rfi^ft 0 Q 4 2

Aft ft

1 . 0 JHH 11 U 6 2 AQ f^f. 1.8038 2 1 6 2 50.56

1.7916M 3 0 3 3 50.93

1.7916M 2 1 3 50.93

1.7743 1 0 8 0 51.46

1 .7641 3 1 3 3 51.78

1.7500 4 2 2 3 52.23

71
strontium Chromium Oxide, Sr2Cr04 - (continued)

0 d(A) I hk£ 2e(°)

1.7438 5 5 4 0 52.43

1.7340 3 3 5 2 52.75

1 . 7221 1 2 6 2 53 . 14

1.6996 3 0 4 3 53.90

1.6872 1 2 3 3 54.33

1.6744 11 3 0 3 54.78

1.6716 13 4 4 2 54.88

1 .6632M 6 3 1 3 55 . 18 1.6632M 0 7 2 55.18

1.6486 7 4 6 1 55.71

1.6368 2 5 1 2 56.15

1.6087 7 2 4 3 57.22

1.6058 4 5 2 2 57.33

1.5789M 2 1 5 3 58.40

1.5789M 3 3 3 58.40

1.5658 5 3 8 0 58.94

1.5636 2 6 2 1 59.03
Thallium, a-Tl

CAS registry no. 7440-28-0

Sample

The sample was obtained from the Fisher

Scientific Co., Silver Spring, MD.

Color

Gray metallic

Structure

Hexagonal, P63/mmc (194), Z = 2, isostructural

with magnesium. The structure of thallium was studied by Sekito [1930].

Lattice constants of this sample

a = 3.4568(3) A

c = 5.5259(5)

c/a = 1.5986

Volume o 57.185 A^

Density

(calculated) 11.869 g/cm^

Figure of merit

F22 = 76.9(0.012,24)

Polymorphism

Hexagonal thallium transposes to a bodycentered cubic phase above 230 °C [Lipson

and Stokes, 1941]. Becker and Ebert [1923]

had reported a tetragonal phase which later

was shown to be hexagonal.

CuKai \ - 1.540598 A; temp. 25±1 °C

o Internal standard w , a

A

0 d(A) I hk£ 20(°)

2.991 20 1 0 0 29.85

2.760 50 0 0 2 32.41

0 1 Z . Oj L1 AH 1 u 1 JH- . UJ 2.030 20 1 0 2 44.59

1.7285 18 1 1 0 52.93

1.5687 35 1 0 3 58.82

1.4965 3 2 0 0 61.96

1 . HDD 1

1i 0z 1.4447 14 2 0 1 64.44

1.3820 8 0 0 4 67.75

1.3159 3 2 0 2 71.66

1.2544 7 1 0 4 75.77

1 . 101/ g £. n\j J 0 J . u / 1.1084 10 2 1 1 88.05

1.0792 11 1 1 4 91.09

1.0473 2 2 1 2 94.70

1.0368 16 1 0 5 95.97

1.0151 3 2 0 4 98.72

.9980 3 3 0 0 101.04

.9640 6 2 1 3 106.08

.9386 3 3 0 2 110.30

.9210 3 0 0 6 113.52

Additional patterns

1. PDF 1-1084 [Hanawalt et al., 1938]

2. Barrett [1958]

3. Sekito [1930]

4. Suganuma [1960]

References

Barrett, C. S. (1958). Phys . Rev. 110 , 1071.

Becker, K. and Ebert, F. (1923). Z. Phys. 16,

165.

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

Lipson, H. and Stokes, A. R. (1941). Nature 148 , 437.

Sekito, S. (1930). Z. Kristallogr. Kristallgeometrie Kristallphys . Kristallchem. 74, 189.

Suganuma, R. (1960). J. Phys. Soc. Japan. 15 , 1395.

73
Thallium Fluoride , TIF

CAS registry no. 7789-27-7

Sample

The sample was obtained from the City Chemical

Co. , New York, NY.

Color

Colorless

Structure

Orthorhombic , Z = A. Pea"" is consistent with

the absences and has been used without any

verifying data. Ketelaar [1935] determined

that TIF belonged to the space group Fmmm (69)

.

However, data reported here, as well as data

from another researcher, Harshaw (priv. comm.),

have a number of weak extra lines which do not

fit that space group. These extra lines were found to persist after the sample had

been refluxed.

Lattice constants of this sample

a = 5.4910(4) A

b = 6.0974(3)

c = 5.1855 (4)

a/b

c/b

0.9006

0.8504

Volume o 173.61 A^

Density

(calculated) 8.546 g/cm^

Figures of merit

F30 = 44.6(0.010,70)

M20 = 71.0

Reference intensity

I/I corundum 3.2(3)

Additional pattern

1. PDF 3-0483 [Ketelaar, 1935]

Reference

Ketelaar, J. A. A. (1935). Z. Kristallogr.

Kristallgeometrie Kristallphys

.

Kristallchem. 92, 30.

0 CuKai X = 1.540598 A; temp. 25±1 °C

Internal standard W, a = 3.16524 A

0 d(A) I hki. 20(°)

6.095 1 0 1 0 14.52

3.205 100 1 1 1 27 .81 3.047 45 0 2 0 29.29

2.748 16 2 0 0 32.56

2.593 16 0 0 2 34.56

2.426 1 2 0 1 37.02

2.370 2 1 2 1 37 .93 2.0400 13 2 2 0 44.37

1.9755 11 0 2 2 45.90

1.8857 11 2 0 2 48.22

1.7889 20 1 3 1 51.01

1.6604 8 3 1 1 55.28

1.6033 10 2 2 2 57.43

1.5916 8 1 1 3 57.89

1.5243 4 0 4 0 60.71

1.4134 IL 1 4 1 66.05

1.3727 1 4 0 0 68 . 27 1.3327 3 2 4 0 70.62

1.3143 5 0 4 2 71.76

1.2965M 1 4 1 1 72.90

1.2965M 0 0 4 72.90

1.2807 4 1 3 3 73.95

1.2517 1 4 2 0 75.96

1.2307 3 3 1 3 77.50

1.2194 IL 0 5 0 78.35

1.2129 1 4 0 2 78.85

1.1930 1 0 2 4 80 . 43

1.1897 1 4 1 2 80.70

1.1854 3 2 4 2 81.06

1.1717 1 3 4 0 82.21

1.1601 4 1 5 1 83.21

1.1273 1 4 2 2 86 .21 1.1111 IL 4 3 1 87.78

1.1037 IL 0 5 2 88.52

1.0940 2 2 2 4 89.52

1.0690 2 3 3 3 92.20

1.0583 2 5 1 1 93.42

1.0201 4 4 0 98.07

1.0164 1 0 6 0 98.56

.9959 1 3 5 1 101.33

.9876 IL 0 4 4 102.52

.9805 1 1 5 3 103.55

.9719 IL 1 4 4 104.85

.9530 1 2 6 0 107.85

.9493 1 4 4 2 108.47

.9461 0 6 2 109.01

.9291 2 4 4 112.00

.9111 ; 1 3 5 115.45

.9004 4 2 4 117.64

.8945 2 6 2 118.89

.8751 3 5 3 123.34

.8486 1 7 1 130.38

74
Thallium Hydrogen Phthalate, C8H5O4TI

Synonyms

1. Thallous acid phthalate

2. Thallium hydrogen-o-phthalate

CAS registry no. 29050-41-7

Sample

The sample was obtained as fragments of a single crystal, originally from Quartz

Products, Plainfield, NJ.

Color

Colorless

Structure

Orthorhombic , Pca2i (29), Z = 4, by analogy

with C8H504Rb. The structure of C8H504Rb

was refined by Smith [1975].

Lattice constants of this sample

a = 10.050(2) A

b = 12.882(2)

c = 6.622(1)

a/b = 0.7802

c/b = 0.5140

Volume o 857.2 A^

Density

(calculated) 2.863 g/cm^

Figure of merit

F30 = 54.7(0.014,40)

Reference

Smith, R. A. (1975). Acta Crystallogr. B31 , 2347.

CuKai A. = 1.540598 A; temp. 25±1 °C

o Internal standard Si, a = 5.43088 A

d(A) I hk£ 20(°)

12 91 100 0 1 0 6 84

7 91 IL 1 1 0 11 18

6 44 11 0 2 0 13 73

5 43 3 1 2 0 16 32

fiAi t

111111

5 029 2 2 0 0 17 62

4 684 1 2 1 0 18 93

4 296 3 0 3 0 20 66

4 197 4 1 2 1 21 15

AH 9 11 zz 11 R

0

3 952 9 1 3 0 22 48

3 824 25 2 1 1 23 24

3 397 25 2 2 1 26 21

3 311 2 0 0 2 26 91

-» 220 nw 4 0 97z / uo

3 066 5 1 4 0 29 10

2 912 4 3 2 0 30 04

2 944 8 0 2 2 30 34

2 930 7 2 3 1 30 48

9 OZ.D 1 9 z9 D J

2 783 6 1 4 1 32 14

2 708M 2 3 2 1 33 05

2 708M 2 4 0 33 05

2 643 3 3 3 0 33 89

0£. u ZH z. UQ 9 1 A

2 511 IL 0 5 0 34 78

2 538 2 1 3 2 35 34

2 510M 4 4 0 0 35 74

2 510M 2 4 1 35 74

9 9 11 J JO

2 466 3 4 1 0 36 41

2 336 7 1 5 1 38 51

2 323M 4 2 3 2 38 73

2 323M 3 4 0 38 73

9 9 1

/. 9 An

2 210 3 3 2 2 40 79

2 169 IL 4 3 0 41 61

2 147 IL 0 6 0 42 05

2 099 IL 1 6 0 43 05

2 063 3 3 3 2 43 84

2 060 2 4 3 1 43 91

2 042 3 3 5 0 44 32

2 021 2 2 0 3 44 80

2 001 6 1 6 1 45 28

1 997 6 2 1 3 45 38

1 978 3 4 1 2 45 85

1 952 IL 3 5 1 46 48

1 927M 2 2 2 3 47 12

1 927M 1 3 3 47 12

1 .911 2 4 2 2 47 54

75
Thallium Hydrogen Phthalate, C8H5O4TI - (continued)

0

J / A \ d(A) I hk£ 28(.")

1 .901M 3 5 1 1

1 . 901M 3

AH z ^ / . BO

1.840 IL 0 7 0 49.49

1.829 1 2 3 3 49.82

1 0 f\n L 1 / Vj jU . hU

1 . /yz •t1 i

/, J jU . y J

1 ~T "7 0

1 . 7/

J

IL 1 cD z D 1 . ny 1.755 1 5 3 1 52.07

1.746 1 1 7 1 52.35

1 . 7392 2 3 5 2 52 . 58

1 . 6996 IL / / 2 CO n A 53.90

1 .6953 IL 2 D 2 54 . 05

1.6713 IL 2 7 1 54.89

1.6522M 2 1 5 3 55.58

1 . obz/n r0 i cc CO

1 CI ^ C

1 . DHlO 1 U

-I1 c c n "7 J J . y /

1 £l 1 n 0 M 1 . ol9oM 1 T IL c0 I uc £1 "7 n 3D . /y

1.6198M 1 1 4 56.79

1.6094M 1 0 8 0 57.19

1 . 6094n 0 7

0zc "7 in 3 / . ly

1.5861 1 3 6 2 58.11

i . J^JjiJ 11 1 00

1i 3!? '^Q . 7Q/ J 1.5455M 0 3 4 59.79

1.5415 1 5 5 1 59.96

1.5209 IL 1 6 3 60.86

1.4937 IL 2 8 1 62.09

1.4842M IL 6 1 2 62.53

1.4842M 4 7 0 62.53

76
Thallium Oxide (Avicennite) , TI2O3

The experimental data reported here are the same as those reported earlier by Swanson and

Fuyat [1953]. This pattern has not been re- measured. The space group has been changed

and the corresponding indices were changed when

necessary. Also other additional information

has been added.

CAS registry no. 1314-12-1

Sample

The sample of thallium oxide from Johnson

Matthey Co., Ltd., London, England, was annealed at 370 °C in a sealed tube for 2 hours to prevent volatilization of noxious

fumes

.

Major impurities

0. 001 to 0.01% each: Ca, Mg, Li, and Na

less than 0.001% each: Al , Cu, Pb, and Si.

Color

Black

Structure

Cubic, Ia3 (206), Z = 16, isostructural

with Mn203 [Pauling and Shappell, 1930].

The space group used earlier was 12^3.

Lattice constant of this sample

a = 10.5434(7) A

Volume o 1172.0 A^

Density

(calculated) 10.354 g/cm^

Figure of merit

F30 = 52.7(0.018,31)

Polymorphism

Prewitt et al. [1969] report the existence

of a hexagonal modification.

Additional patterns

1. PDF card 5-584 [Swanson and Fuyat, 1953]

2. Hanawalt et al. [1938]

3. Kon'kova and Savel'ev [1960], natural

mineral

References

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

L. K. (1938). Ind. Eng. Chem. Anal.

Ed. 10, 457.

Kon'kova, E. A. and Savel'ev, V. F. (1960).

Zap. Vses. Mineral. Obshchest. 89, 316.

Pauling, L. and Shappell, M. D. (1930).

Z. Kristallogr. Kristallgeometrie

Kristallphys. Kristallchem . 75, 128.

Prewitt, C. T. , Shannon, R. D. , Rogers,

D. B., and Sleight, A. W. (1969). Inorg.

Chem. 8, 1985.

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

Bur. Stand. U.S. Circ. 539, 2, 28.

0 CuKc<i A = 1.540598 A; temp. 25±1 °C

Internal standard W, a

0A

0 d(.AJ T

1 2U(, )

4.304 11 2 1 1 20.62

3.042 100 2 2 2 29.34

2.816 3 3 Z

11 31.75

2.635 42 4 0 0 34.00

Z9 . ARA HoH 0

A

1 1

2.357 2 4 2 0 38.15

2.248 4 3 3 2 40.08

2.149 1 4 2 2 42.01

2.068 8 4 3 1 43.74

1 no/. QJ

rD 2 1 ^ 1 . IK)

1.863 33 4 4 0 48.85

1.808 2 4 3 3 50.43

1.758 1 6 U

A

U 51.97

1.710 5 6 1 1 53.55

i . DOo z 0 2 0 J J . U J.

1.6280 4 5 4 1 56.48

1.5890 27 6 2 2 57.99

1.5540 6 6 3 1 59.43

1.5220 6 4 4 4 60.81

CD 4 3 AO 91

1.4620 1 6 4 0 63.59

1.4340 3 6 3 3 64.98

1.4090 2 6 2 66.28

1.3390 3 6 5 1 70.24

1 . 0 loU J

Q 0 0 /I.JO

1.2980 4 7 4 1 72.80

1.2790 2 8 2 0 74.06

1.2597 2 6 5

0 75.40

1.2428 1 6 6 0 76.60

1 9 9 A 1 J

Q 3 1 7 7 ft/.

1.2094 6 6 6 2 79.13

1.1789 4 8 4 0 81 .60

1.1646 1 8 3 3 82.82

1.1371 2 9 2 1 85.29

1. 1110 1 7 5 4 87.79

1.0874 1 9 3 2 90.21

1.0764 2 8 4 4 91.39

1 .0649 1 9 4 1 92.66

77
Uric Acid (Phase 1), C5H4N4O3

Synonyms

1. 2,6,8-Trioxypurine

2. 8-Hydroxyxanthine

CAS registry no. 69-93-2

Sample

The sample was NBS Standard Reference

Material 913.

Color

Colorless

Structure

Monoclinic, P2i/n (14), Z = 4. The structure

was determined by Ringertz [1966].

Lattice constants of this sample

a = 13.102(3) A

b = 7.416(2)

c = 6.225(1)

p = 90.37(3)°

a/b = 1.7667

c/b = 0.8394

Volume o 604.9 A^

Density

(calculated) 1.846 g/cm^

Figure of merit

F30 = 36.3(0.012,68)

Reference intensity

I/I corundum 0.94(1)

Polymorphism

Shirley and Sutor [1968] report a second phase

with a monoclinic cell of similar size.

Additional patterns

1. PDF card 21-1959 [Shirley and Sutor, 1968]

2. PDF card 22-2000 [Swanson et al., 1970]

References

Ringertz, H. (1966). Acta Crystallogr. 20,

397.

Shirley, R. and Sutor, D. J. (1968). Science

159 , 544.

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

and Evans, E. H. (1970). Nat. Bur. Std.

U.S. Monogr. 25, Sec. 8, 154.

0 CuKoi k - 1.540598 A; temp 25±1 °C

Internal standard Ag, 4

0

VJO UJ J. rt

0 dCA) I hk£ 20f

6.54 45 2 0 0 13.53

5 . 633 11 8

0

_ 11 0 1 15.72

4.913 ]^ 0 18.04

4.769 7 0 \ 18.59

4.485 2 -1 ]^ \ 19 . 78

3 . 860 J -J -2 1 1 23.02

3 . 706 7 2 0 23.99

3.587 4 -3 0 \ 24.80

3.276 17 4 0 0 27 . 20

3 . 185 50 0 2 1 27 .99

3 . 098 100 -\ 2 1 28.79

2.994 4 4 1 0 29.82

2.868M 25 0 1 2 31 . 16 2.868M -2 2 1 31 . 16 2.801 11 1 1 2 31 .93

2.623 3 2 1 2 34.15

2.570 16 3 2 1 34.88

2.456 3 4 2 0 36.56

2.421 4 -5 0 1 37 . 11

2 .312 4 2 3 0 38 .92

2 . 280 5 4 2 1 39.50

2.245 \ 1 -2 2 2 40.14

2.184 6 0 0 41.31

2. 151M 2 4 1 2 41 .96

2 . 151M 3 3 0 41 .96

2.096M 2 -3 2 2 43.12

2.096M 6 1 0 43.12

2.032 3 3 3 ]^ 44.56

2.027 •3

~j 2 1 44.67

1 . 997 IL 0 3 45 . 37

1 .989 1 T1 Lj -6 1 1 45.56

1 .978 1 T _ 1 1 3 45.84

1.9306M \ -4 2 2 47 . 03

1.9306M 2 47 . 03

1 .9149+ 1 -2 1 3 47.44

1.9149+ 1 3 2 47.44

1 . 8821M 2 -4 3 1 48.32

1.8821M 6 2 0 48.32

1.8788M 2 -3 0 3 48.41

1.8788M 4 3 1 48.41

1.8697 1 3 0 3 48.66

1.7988M 6 6 2 1 50.71

1.7988M 5 3 0 50.71

1.7955M 5 -7 0 1 50.81

1.7955M -1 2 3 50.81

78
Zinc Chlorate Hydrate, Zn (C104)2-6H20

CAS registry no. 13637-61-1

Sample

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

Color

Colorless

Structure

Hexagonal, P6/mmm (191), Z = 4, isostructural

with Ni and other divalent metal perchlorate

hexahydrates . The structure of this group of

compounds was studied by West [1935].

Lattice constants of this sample

a = 15.629(4) A

c = 5.215(1)

c/a = 0.3337

Volume o 1103.1 A^

Density

(calculated) 2.242 g/cm^

Figure of merit

F30 = 32.3(0.012,77)

Additional pattern

1. PDF card 6-197 [Dow Chemical Co.]

Reference

West, C. D. (1935). Z. Kristallogr.

Kristallgeometrie Kristallphys

.

Kristallchem. 91, 480.

0 CuKKi k = 1.540598 A; temp

.

25±1 °C

Internal standard Ag, a = 4

0 08651 A

d(A) I hkJ? 2e(°)

6 . 77 6 2 0 0 13 . 06

/ 0 0 4 . 068 14 1 0 1 18.21

4 . JHl 6 1 1 1 4 . 132 85 2 0 1 21 . 49

3.909 100 2 2 0 22.73

3 . 655 6 2 1 1 24 . 33

3.386 3 4 0 0 26 . 30

3.045 2 3 1 1 29 .31 2.841 75 4 0 1 31 . 46

2.670 3 3 2 1 33.54

2 . 608 12 0 0 2 J4. 36

2 . 560M 3 1 0 2 35 . 03

z . 5o0n 4 2 0 35 . 03

2 . 433M 10 2 0 2 36 . 91

2.433M 5 1 0 36.91

2 . 296 11 4 2 1 39 . 21

2 . 258M 6 3 0 2 39 . 90

2 . 258M 6 0 0 39 . 90

2 . I68M 4 2 2 2 41 . 62

2.168M 5 2 0 41.62

2 . 072 8 6 0 1 43 . 66

2 . 066M 18 4 0 2 43 . 79

2 . 066M 6 1 0 43 . 79

1 . 955M 12 4 1 2 46 . 42

1.955M 4 4 0 46.42

1 . 87811 6 5 0 2

/ 0 / o 48 . 42

1 . 878M 6 2 0 48 . 42

1 . 826 22 4 2 2 49 . 91

1 . 7657 9 6 2 1 51.73

1.7058M 5 6 0 2 53.69

1 . 7058M 6 3 0 53 . 69

1 . 6950 2 7 1 1 54 . 06

1 . 6838 4 2 0 3 54.45

1 . 6089 2 8 0 1 57 .21 1.5462 5 4 0 3 59.76

1 .5236M 4 6 2 2 60 . 74

1 . 5236M 7 3 0 60 . 74

1 . 4768M 7 7 1 2 62 . 88

1.4768M 8 2 0 62.88

1.4626 IL 5 0 3 63.56

1.4372 1 4 2 3 64.82

1.4193M 4 8 0 2 65.74

1.4193M 6 5 0 65.74

79
Zinc Phosphate, a -Zn3(P04)2

CAS registry no. 7779-90-0

Sample

The sample was prepared by heating ZnCOs

and P2O5 at 900 °C for several days with

intermittent grindings.

Color

Colorless

Structure

Monoclinic, A2/a (15), Z = 4. The structure

was determined by Calvo [1965].

Lattice constants of this sample

a = 15.006(3) A

b = 5.635(1)

c = 8.183(1)

P = 104.99(2)°

a/b = 2.6629

c/b = 1.4521

Volume o 668.5 a3

Density

3.836 g/cm^

Figure of merit

F30 = 37.4(0.016,51)

Reference intensity

I/I , = 1.40(9) corundum

Polymorphism

Above 942 °C, a - Zn3(P04)2 transforms to

P

- Zn3(P04)2. A small percentage of Mn++

substituting for the Zn++ stabilizes a y form

[Calvo, 1965].

Additional patterns

1. PDF card 1-524 [New Jersey Zinc Co.]

2. PDF card 11-35 [Katnack and Hummel, 1958]

References

Calvo, C. (1965). Can. J. Chem. 43, 436.

Katnack, F. L. and Hummel, F. A. (1958).

J. Electrochem. Soc. 105, 125.

0 CuKOi \ = 1.540598 A; temp

.

25±1 °C

Internal standard Ag, a ~ 4. 08651 A

d(A) I hkH 20(°)

7.25 3 2 0 0 12.20

4.583M 35 0 1 1 19.35

4.583M -1 1 1 19.35

4.193 30 1 1 1 21.17

3.947 35 0 0 2 22.51

3.928 25 -2 0 2 22.62

3.607 90 -3 1 1 24.66

3. 146 70 2 0 2 28.35

3.079 100 -4 1 1 28.98

2 . 815 13 0 2 0 31.76

2.764 9 1 2 0 32.36

2.657 9 4 1 1 33.70

2.627 20 2 2 0 34.10

2.448 40 -1 1 3 36.68

2.415 20 6 0 0 37.20

2.385 6 0 1 3 37 .68 2.320 5 -1 2 2 38.78

2.294 35 0 2 2 39.24

2.287 16 -2 2 2 39.36

2.250 25 -4 1 3 40.04

2.225 18 4 2 0 40.51

2.216 16 1 2 2 40.68

2. 125 12 2 1 3 42.50

2.086 12 -4 2 2 43.34

2.018 5 6 1 1 44.89

1.975 11 0 0 4 45.90

1 .963M 11 3 2 2 46.21

1 .963M -4 0 4 46.21

1.941 5 -6 1 3 46.76

1.859 5 6 0 2 48.97

1.837 13 -8 0 2 49.59

1 .827M 16 -1 3 1 49.87

1 .827M 0 3 1 49.87

1 .805 10 -6 2 2 50.52

1 . 789 9 7 1 1 51.00

1.785 12 -7 1 3 51.14

1.745 1 -3 3 1 52.39

1.6761 11 3 3 1 54.72

1.6727 9 -4 3 1 54.84

1.6552 7 -2 2 4 55.47

1 6175 2 0 2 4 56 88

1 5957 5 -9 1 1 57 73

1 5677 3 -3 1 5 58 86

1 5502 17 -8 0 4 59 59

1 5479 16 -4 1 5 59 69

1 5281 7 6 1 3 60 54

1 5229 10 0 1 5 60 77

1 5115M 11 -5 1 5 61 28

1 5115M 2 2 4 61 28

1 5072+ 10 5 3 1 61 47

1 5072+ 8 0 2 61 47

1 4980 6 1 3 3 61 89

1 4759 5 1 1 5 62 92

80
Zinc Phosphate, p -Zll3(P04)2

CAS registry no. 7779-90-0

Sample

The sample was prepared by heating ZnCOs and

H3PO4 together at 1000 °C for several days,

and cooling rapidly.

Color

Colorless

Structure

Monoclinic, P2i/a (14), Z = 4. The structure

of P -Zn3(P04)2 was determined by Stephens

and Calvo [1967]

.

Lattice constants of this sample

a = 8.685(2) A

b = 9.179(1)

c = 8.265(1)

P = 112.80(1)°

a/b = 0.9462

c/b = 0.9004

Volume o 607.5 A^

Density

(calculated) 4.221 g/cm^

Figure of merit

F30 = 88.4(0.009,36)

Polymorphism

Zn3(P04)2 has an inversion from a to p form

at 942 °C. This is sluggish so that the p (high) form exists metastably at room temperature. [Stephens and Calvo, 1967] [Katnack and

Hummel, 1958].

Additional pattern

1. PDF card 11-27 [Katnack and Hummel, 1958]

References

Katnack, F. L. and Hummel, F. A. (1958). J. Electrochem. Soc. 105, 125.

Stephens, J. S. and Calvo, C. (1967). Can.

J. Chem. 45, 2303.

CuKOi A. = 1.540598 A; temp. 25±1 °C

o Internal standard W, a = 3.16524 A

d(A) I hk£ 2e(°)

7.61 3 0 0 1 11.62

6.04 2 1 1 0 14.66

5.590 2 -111 15.84

4.296 5 -2 0 1 20.66

4.178 12 111 21.25

d(A) I hk£ 20(°)

4.008 9 2 0 0 22.16

3.931 35 0 2 1 22.60

3.890 25 -2 1 1 22.84

3.810 3 0 0 2 23.33

3.753 2 -1 1 2 23.69

3.669 14 2 1 0 24.24

3.526 9 -2 0 2 25.24

3.290 100 -2 1 2 27.08

3.135 35 -2 2 1 28.45

3.084 45 2 0 1 28.93

3.064 55 -1 2 2 29.12

3.018 30 2 2 0 29.58

2.931 10 0 2 2 30.47

2.927 7 2 1 1 30.52

2.866 80 1 1 2 31.18

2.839 50 0 3 1 31.49

2.808 11 -1 3 1 31.84

2.759 2 -3 1 1 32.43

2.661 4 -2 0 3 33.65

2.626 4 -3 1 2 34.12

2.561+ 15 1 3 1 35.01

2.561+ 2 2 1 35.01

2.557 14 -2 1 3 35.06

2.539 11 0 0 3 35.32

2.491 35 -2 3 1 36.02

2.455 6 -1 3 2 36.58

2.449M 8 0 1 3 36.67

2.449M -3 2 1 36.67

2.431 3 2 3 0 36.95

2.387 25 0 3 2 37.65

2.357 10 -1 2 3 38.15*

2.352 8 -3 2 2 38.23

2.343 3 2 0 2 38.38

2.306 9 3 2 0 39.02

2.300 9 -2 2 3 39.13

2.296 11 0 4 0 39.20

2.269 3 2 1 2 39.69

2.206 6 1 4 0 40.88

2.197 14 0 4 1 41.04

2.182 5 -1 4 1 41.34

2.173 3 2 3 1 41.53

2.148M 14 1 3 2 42.02

2.148M -4 0 2 42.02

2.128 3 1 1 3 42.44

2.103 8 -3 3 1 42.97

2.091M 18 -3 2 3 43.24

2.091M -4 1 2 43.24

2.087 16 2 2 2 43.33

2.061 1 1 4 1 43.89

2 . 043M 3 -1 3 3 44.30

2 . 043M -3 3 2 44.30

2.028 9 3 2 1 44.64

2.024 10 -2 4 1 44.74

2.007M 11 -2 3 3 45.14

2.007M -2 1 4 45.14

81
Zinc Phosphate, p -Zn3(P04)2 - (continued)

d(A) I hk£ 20(°)

1.992M 8 -4 0 3 45.51

1.992M -1 1 4 45.51

1.976 1 1 2 3 45.89

1 . 965 2 0 4 2 46 . 15 1.954M 4 4 1 0 46.43

1.954M 0 3 3 46.43

1.945M 7 -4 1 3 46.66

1.945M -4 2 2 46.66

1.923 6 -2 4 2 47 . 22

1.9054M 14 -3 1 4 47.69

1.9054M 0 0 4 47.69

1.8766 7 -2 2 4 48.47

1.8657 9 0 1 4 48.77

1 . 8632M 25 -1 2 4 48 . 84

1.8632M -3 3 3 48.84

1.8597 20 2 3 2 48.94

1.8455 3 2 0 3 49.34

1.8344M 4 4 2 0 49.66

1 . 8344M 3 1 2 49 .66 1.8268M 5 -4 2 3 49.88

1.8268M 1 4 2 49.88

1.8098 5 2 1 3 50.38

1.7899 6 1 5 0 50.98

1 .7750 9 4 0 1 51 . 44

1.7613+ 3 -1 4 3 51.87

1.7613+ -4 3 1 51.87

1.7395 2 3 4 0 52.57

1.7096 12 1 5 1 53.56

1 . 7034 10 0 4 3 53 . 77 1.6872 10 -2 5 1 54.33

1.6772M 13 -5 1 1 54.68

1.6772M -1 5 2 54.68

1.6699M 7 -4 3 3 54.94

1.6699M 2 5 0 54.94

1.6525M 8 -2 0 5 55.57

1.6525M -5 1 3 55.57

1.6427M 13 -3 3 4 55.93

1.6427M -3 4 3 55.93

1 . 6280 5 -2 5 2

C C / O 56 . 48

1 .6240 6 -5 2 2 56.63

1.6105 2 3 4 1 57.15

1.6023 9 1 2 4 bl .kl 1.5972M 6 3 3 2 57.67

1.5972M -3 1 5 51. 61

1.5924 3 -1 1 5 57.86

1.5679M 12 1 5 2 58.85

1.5679M -4 4 2 58.85

1.5557 2 -2 2 5 59.36

1.5502 4 -3 5 1 59.59

1.5399 5 3 1 3 60.03

d(A) I hk£ 20(°)

1.5313M 7 -4 0 5 60.40

'

1.5313M -2 4 4 60.40

1.5245+ 6 -1 2 5 60.70

1.5245+ -1 4 4 60.70

1.5117+ 7 5 2 0 61.27

1.5117+ -2 5 3 61.27

1.5083M 9 4 4 0 61.42

1.5083M 2 0 4 61.42

1.5041M 10 -4 4 3 61.61

1.5041M 0 1 5 61.61

82
Zinc Phosphate, Y"Zn3(P04)2

Sample

This sample was prepared by heating stoichiometric amounts of ZnCOs and H3PO4 with 3% of

the ZnCOs replaced by MnCOs, at 900 °C for

several days. This phase has useful luminescence

properties, and is only stabilized by the

addition of low percents of certain other

bivalent cations [Calvo, 1965].

Color

Colorless

Structure

Monoclinic, P2i/n (14), Z = 2. The structure

of Y-Zn3(P04)2 was determined by Calvo [1963].

Lattice constants of this sample

a = 7.549(1) A

b = 8.499(1)

c = 5.0491(8)

p = 95.03(1)°

a/b = 0.8882

c/b = 0.5941

Volume o 322.7

Density

(calculated) 3.973 g/cm^

Figure of merit

F30 = 85.9 (0.009,37)

Reference intensity

I/I corundum 1.6(2)

Polymorphism

Without the addition of other bivalent ions

Zn3(P04)2 exists in an a form below 942 °C

and in a P form above. Both are monoclinic

[Calvo, 1965].

Additional pattern

1. Hummel and Katnack [1958]

References

Calvo, C. (1963). J. Phys . Chem. Solids.

24, 141.

Calvo, C. (1965). Can. J. Chem. 43, 436.

Hummel, F. A. and Katnack, F. L. (1958).

J. Electrochem. Soc. 105, 528.

CuKtti X = 1.540598 A; temp

.

25±1 °C

Internal standard Si, a = 5

0 43088 A

0 a (t\j T

5.626 6 1 \ 0 15.74

4.363 80 -1 n\j 1 20.34

4.331 25 0 1 1 20.49

4.249 3 0 2 0 20.89

4 . 023 40 \ 0 \ 22 . 08

3.880 25 -1 11

11 22.90

3.700 6 1 0 n 24.03

3.435 100 2 1 0 25.92

3.244 20 0 2 1 27.47

049 X y -\ 1 9Q ^4

2.919 8 1 2 \ 30.60

2.817 25 2

0£. 0 31.74

2.738 13 2 1 1 32.68

2.651 10 1 3 0 33.78

^? • ~js^oj\j .0z. 0

2.515 30 0 0 2 35.67

2.468 45 0

•x•J ]^ 36.37

2.404 20 3 1 0 37.38

2.391 8 2 2 1 37.59

0 _i1

r>J 1 J / . OH

2.355 2 -1 1 0 38.19

2.327 2 -3 n 11 38.66

2.316 8 1 3 1 38.86

2.245 10 -3 1 1 40.14

_o u 9 t i . J /

2.168 4 3 0 41.62

2.164 2 0

0c. 9 41.71

2.124M 13 0 4 0 42.52

2.124M -1 2 2 42.52

£. . iVJj 9n -9 J X Ll 09

2.101 20 3 i 1 43.02

2 . 040M 18 -3 9 1 44.37

2.040M 1 9 9Z 44.37

2.012 3 2 0 2 45.03

1.9570M 2 0 4 1 46.36

1.9570M 2 1 2 46.36

1.9392 4 -2 2 2 46.81

1.9322 2 3 2 1 46.99

1.9103 4 -1 4 1 47.56

1.8799+ 5 0 3 2 48.38

1.8799+

1.8766 4 1.8536 14 1.8497 8 1.8176 7

1.8149 4 1.7975M 4 1.7975M

1.7743 14

1.7613 4

4 0 0 48 38

3 3 0 48 47

-1 3 2 49 11

2 4 0 49 22

2 2 2 50 15

-3 1 2 50 23

-3 3 1 50 75

1 3 2 50 75 -4 1 1 51 46

-2 4 1 51 87

83
Zinc Phosphate, v -Zn3(P04)2 - (continued)

o d(A) I hk2 20(0)

1 7 1 Q7 2 4 2 0 53 . 22

-3 2 2 53 . 79

1 . 6792 4 \ X 54.61

1.6691M 12 3 1 2 54.97

1.6691M -4 2 1 54.97

1 . 6579 6 1 5 0 55 . 37

1 . 6368 ]^ S6 IS

2 0 S7 '^1 1.6063M -1 4 2 57.31

1.5881 1 4 2 1 58.03

1.5667M 5 4 3 0 58.90

1.5667M 1 5 1 58.90

1.5595 10 0 2 3 59.20

1.5545 12 -3 3 2 59.41

1.5493 10 2 5 0 59.63

84
Zinc Phosphate Hydrate (Hopeite), Zn3(P04)2 -^HaO

CAS registry no. 7543-51-3

Sample

The sample was a reagent from the Chicago

Apparatus Co., recrystallized from aqueous

solution.

Color

Colorless

Structure

Orthorhombic , Pnma (62), Z = 4. The structure

of hopeite has been determined by Mamedov et al.

[1961] and Liebau [1965].

Lattice constants of this sample

a = 10.611(1) A

b = 18.312(2)

c = 5.0309(6)

a/b = 0.5795

c/b = 0.2747

Volume o 977.55 A3

Density

(calculated) 3.113 g/cm^

Figure of merit

F30 = 73.8(0.010,40)

Polymorphism

A polymorph of Zns (PO4) 2 '41120 is called

parahopeite [Chao, 1969]. The pattern for

parahopeite is on card 24-1461.

Additional patterns

1. PDF card 1-964 [Hanawalt et al., 1938]

2. PDF card 9-497 [Murdoch, Univ. of Cal.,

Los Angeles, Calif.], natural mineral.

3. PDF card 23-747 [Komrska and Satava 1969]

4. PDF card 26-1397 [Whitaker, 1973], natural

mineral

References

Chao, G. Y. (1969). Z. Kristallogr, Kristallgeometrie Kristallphys . Kristallchem. 130,

261.

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

L. K. (1938). Ind. Eng. Chem. Anal. Ed.

10, 457.

Komrska, J. and Satava, V. (1969). Silikaty

13, 135.

Liebau, F. (1965). Acta Crystallogr. 18, 352.

Mamedov, C. S., Gamidov, R. , and Belov, N. W. (1961). Kristallographia 6, 114.

Whitaker, A., (1973). J. Appl. Crystallogr.

6, 495.

CuKai X = 1.540598 A; temp. 25±1 °C

o Internal standard W, a = 3.16524 A

d(A) I hk£ 2e(°)

9 16 55 0 2 0 9 65

5 311 17 2 0 0 16 68

5 095 25 2 1 0 17 39

4 855 30 0 1 1 18 26

/, 0 / D D J u

A u 1 Q JO

4 414 35 1 1 1 20 10

4 072 7 1 2 1 21 81

4 005 20 2 3 0 22 18

3 880 14 0 3 1 22 90

q 9

3 648M 1 3 1 24 38

3 468 30 2 4 0 25 67

3 391 40 2 2 1 26 26

3 225 1 1 4 1 27 64

Q q

•3 ± ^0

3 053 1 0 6 0 29 23

3 015 4 2 5 0 29 61

2 963 8 0 5 1 30 14

2 855+ 100 3 1 1 31 30

0z. R'iS OJ J +' A 11 ^nj\j

2 760 3 3 2 1 32 41

2 652 19 4 0 0 33 77

2 614 25 3 3 1 34 28

2 585 3 2 5 1 34 67

z ID /. 0z nu JO 1 Q

2 535 11 1 6 1 35 38

2 515 15 0 0 2 35 67

2 445M 3 1 0 2 36 72

2 445M 3 4 1 36 72

4ZDil 1 u i i z D 1 uz

2 426M 0 2 2 37 02

2 342 7 2 6 1 38 40

2 321 1 0 7 1 38 77

2 288 7 0 8 0 39 35

z Z

9 7/1i iMJ 1 c

1

J

i i jy DO

2 271M 3 5 1 39 66

2 268 13 1 7 1 39 71

2 206M 4 2 2 2 40 88

2 206M 0 4 2 40 88

2 190 2 4 3 1 41 18

2 158 7 1 4 2 41 83

2 148 3 4 5 0 42 02

2 130 1 2 3 2 42 41

2 lOOM 11 2 8 0 43 03

2 lOOM 3 6 1 43 03

2 038M 3 3 1 2 44 42

2 038M 2 4 2 44 42

2 002M 16 4 6 0 45 26

2 002M 3 2 2 45 26

1 977 2 4 5 1 45 87

85
Zinc Phosphate Hydrate (Hopeite), Zn3(P04)2 •4H2O - (continued)

d(A) I hk£ 2e(°)

1 .940+ 25 3 7 1 46.79

1 .940+ 2 8 1 46.79

1.9111 2 5 2 1 47.54

1.8994 1 2 9 0 47.85

1.8715 1 3 4 2 48.61

1.8618M 2 L\ 7 0 48.88

1 .8618M 5 3 1 48.88

1 .8247 15 4 0 2 49.94

1.7985 1 5 4 1 50.72

1.7896M 1 4 2 2 50.99

1 . 7896M 3 5 2 50.99

1.7772 3 2 9 1 51.37

1.7361 5 6 2 0 52.68

1.7306 4 2 10 0 52.86

1.7252 3 5 5 1 53.04

1.7014 2 3 6 2 53.84

1 .6953 6 4 4 2 54.05

1 .6719 6 1 8 2 54.87

1.6646 5 3 9 1 55.13

1.6370 5 2 10 1 56.14

1 .6298 3 1 2 3 56.41

1 .6169 3 0 3 3 56.90

1 .6143M 4 4 9 0 57.00

1.6143M 3 7 2 57.00

1.5974 4 5 2 2 57.66

1 .5931M 4 2 1 3 57 .83 1.5931M 6 5 0 57 .83

1 .5755M 1 2 2 3 58.54

1.5672+ 10 5 3 2 58.88

1.5672+ 6 4 1 58.88

1 .5633 9 1 11 1 59 .04 1.5295M 9 6 6 0 60.48

1.5295M 5 4 2 60.48

1.5254M 10 0 12 0 60.66

1 .5254M 0 5 3 60.66

1.5161M 3 2 9 2 61.07

1 .5161M 3 0 3 61.07

1.5092M 10 2 4 3 61.38

1.5092M 1 5 3 61.38

1.5068 7 4 10 0 61.49

86
Al umlnuni Iron Antimony Oxide, Bahianite, Al5_egFe()^o9Sb2.950i6

Structure

Monoclinic, C2/m (12), Z = 2. The structure

was determined by Moore and Araki [1976], for

a sample from Serra de Mangabeira, Bahia,

Brazil

.

Atom positions

2(a) 1.8 antimony and 0.2 iron

4(g) 4 antimony

2(d) 2 aluminum

8(j) 7.52 aluminum and 0.48 iron

8(j) 8 oxygen in each of 3 different sites

4(i) 4 oxygen in each of 2 different sites

The single crystal analysis did not refine

positions for the Al atoms in the tetrahedral

sites and they were omitted also from calculation of this powder pattern. Minor amounts of

W^® in the octahedral sites were not determined either but their contribution was absorbed into the site distribution refinement [Moore and Araki, 1976].

Lattice constants

a = 9.407(6) A

b = 11.542(8)

c = 4.410(3)

P = 90.94(3)°

a/b = 0.8150

c/b = 0.3821

o (published values: a = 9.406(6) A,

b = 11.541(8), c = 4.410(3), p 90.94(3)°

[Moore and Araki, 1976]).

Volume o 478.75 A^

Density

(calculated) 5.362 g/cm^

This is the value calculated from the formula

above, based on a chemical analysis by Moore and

Araki in their table 1 part A [1976]. Due to the problems in the site distribution, mentioned

above, a density is different if calculated from

the multiplicities given in the atom positions.

Thermal parameters

Isotropic [Moore and Araki, 1976]

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24, 321.

Cromer, D. T. and Liberman, D. J. (1970). J. Chem. Phys. 53, 1891.

Moore, P. B. and Araki, T. (1976). Neues Jahrb.

Mineral. Abh. 126, 113.

Calculated Pattern (Peak heights)

d(A) I hk£ 2e(°) o X - 1.540598A

-J/ 0 Q Zo Z / 1 1 AU1 o Iz 14

cD / DAU zAU 15 3d

/U z

A AU QKOD

4 41 AO 0 0 1 20 14

3 792 21 -1 1 1 23 44

QJ ID I io 1 1

-11 Z3 1 A/U

3 D4J 1 f\ z z

AU Z4 /. A 4U

3

c o 3U 1i 3AU ZD A A UU

3 504 25 0 2 1 25 40

3 243 100 -2 0 1 27 48

3 y y z U 1 Z / y4

3 UZO Z 3 1 A

0

O A 29 50

2

O 0 / oo't zl 0 4 0 30 A O 98

2 827 17 -2 2 1 31 62

2 778 37 -1 3 1 32 20

2

"7 £ O 763 33 1 3 1 32 o o 38

2 513 10 -3 1 1 35 70

2 4755 10 3 1 1 36 A < 26

2 4597 53 2 4 0 36 50

2 4302 19 3 3 0 36 96

c -J J 1 AU1i 3 / zz

z

O C 1

"7 35 1 / z 1 4

AU A0o o 38 24

2 2047 1

1

0 0 2

/ A 40 90

2 1772 5 4 2 0 41 44

2 1553 49 -2 4 1 41 88

2 1397 19 -3 3 1 42 20

2 1168 10 3 3 1 42 68

2 1027 3 1 1 2 42 98

2 0607 24 4 0 1 43 90

2 0087 5 -2 0 2 45 10

1 9837 13 2 0 2 45 70

1 9642 4 -4 2 1 46 18

1 9404 4 4 2 1 46 78

1 8968 2 -2 2 2 47 92

1 8799 7 -1 3 2 48 38

1 8755 6 2 2 2 48 50

1 8697 5 1 3 2 48 66

1 8568 2 5 1 0 49 02

1 8227 11 4 4 0 50 00

1 7802 1 2 6 0 51 28

1 .7629 2 0 6 1 51 82

1 .7515 9 0 4 2 52 18

1 .7209 1 -5 1 1 53 18

1 .6921 24 -4 4 1 54 16

1 .6772 23 4 4 1 54 68

Scattering factors

Al3+, Fe3+, Qi-, Sb^+ [Cromer and Mann, 1968].

Dispersion corrections were applied to Al, Fe

,

and 0 [Cromer and Liberman, 1970]

.

Scale factors (integrated intensities)

V

~ 0. 1911 X 10-3

I/l J (calculated) = 1.74 for reflection corundum

with hk£ =201

87
Aluminum Iron Antimony Oxide, Bahianite, Als^eeFeo.oeSba.esOie " (continued)

o

T1

Vilr 0 uKJc. X

- 20(°) 0 1.540598A

1.6489 34 -2 4 2 55 70

1.6349 37 2 4 2 56 22

1.6216 31 -4 0 2+ 56 72

i / U 57 74

1.5859 8 -5 3 1 58 12

1.5701 9 5 3 1 58 76

1.5672 8 6 0 0 58 88

1.5378 1 4 2 2 60 12 1.5254 10 -1 7 1 60 66

1.5222 13 1 7 1 60 80

1.5132 1 6 2 0 61 20

1.4848 7 -6 0 1 62 50

1.4697 8 6 0 1+ 63 22

1.4593 5 3 7 0+ 63 72

1.4428 12 0 8 0 64 54

Calculated Pattern (Integrated)

d(A) I hkJi 20(°) o \ - 1.540598A

7.29 23 1 1 0 12 13 5.77 16 0 2 0 15 34

4.70 78 2 0 0 18 85

4.41 38 0 0 1 20 12 3.795 20 -1 1 1 23 43

3.752 16 1 1 1 23 69

3.646, 9 2 2 0 24 40

3.561 29 1 3 0 24 99

3.504 24 0 2 1 25 40

3.243 100 -2 0 1 27 48

3.191 100 2 0 1 27 94

3.026 2 3 1 0 29 50

2.885 . 21 0 4 0 30 97

2.827 17 -2 2 1 31 62

2.792 14 2 2 1 32 03

2.779 33 -1 3 1 32 19 2.762 29 1 3 1 32 39

2.513 10 -3 1 1 35 69

2.4765 7 3 1 1 36 24

2.4595 57 2 4 0 36 50

2.4304 15 3 3 0 36 96

2.4145 61 0 4 1 37 21 2.3514 23 4 0 0 38 24

2.2047 12 0 0 2 40 90

2.1776 3 4 2 0 41 43

2.1558 54 -2 4 1 41 87 2.1401 1 2 4 1 42 19

2. 1400 17 -3 3 1 42 19 2.1178 1 -1 1 2 42 66

2.1172 10 3 3 1 42 67

o

TX 20(°) o \ - 1.540598A

2.1029 2 1 1 2 42 97

2.0609 24 4 0 1 43 90

2.0595 3 0 2 2 43 93

. \j\JOy J 45 09

1.9838 14 2 0 2 45 70

1.9644 5 -4 2 1 4o 17 1.9408 4 4 2 1 46 11 1.8973 2 -2 2 2 47 91

11 . fi7Q7 O / J / 7 _i 0

£. 48 38

1.8760 1 2 2 2 48 49

1.8693 5 1 3 2 48 67

1.8566 1 5 1 0 49 02

1.8228 13 4 4 0 50 00

1 7Rn'^ i . / OUJ 11 OL o u 51 27 1.7632 2 0 6 1 51 81

1.7519 10 0 4 2 52 17 1.7211 1 -5 1 1 53 17 1.7013 1 5 1 1 53 84

96 -4 A 1X 54 16 1.6900 3 5 3 0 54 23

1.6770 26 4 4 1 54.69

1.6487 38 -2 4 2 55 71 1.6474 1 2 6 1 55 75

J

QJ

0

£. 55 90

1.6347 42 2 4 2 56 23

1.6241 12 1 7 0 56 63

1.6227 5 3 3 2 56 68

1.6217 25 -4 0 2 56 72

57 74

1.5859 8 -5 3 1 58 12

1.5703 9 5 3 1 58 75 1.5689 1 1 5 2 58 81

1.5676 5 6 0 0 58 86

1 ^i^l 0 1 . jD IZ 1 Z Z 59 13

1.5377 1 4 2 2 60 13

1.5254 10 -1 7 1 60 66

1.5226 10 1 7 1 60 78

1.5128 1 6 2 0 61 22

1 / Q /i R 0o D U

11 62 50

1.4698 3 0 0 3 63 21

1.4695 6 6 0 1 63 23

1.4593 5 3 7 0 63 72

1.4583 1 5 5 0 63 77 1.4444 1 -1 1 3 64 46

1.4427 14 0 8 0 64 54

1.4379 2 -6 2 1 64 78

88

I

I'
Antimony Iron Titanium Oxide Hydroxide, Derbylite, SbFe4Ti30i3(0H)

Structure

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

was determined by Moore and Araki [1976] using

data from sample #C4430 , U.S. National Museum.

The original location was Diamantina, Minas

Gerais, Brazil.

Atom positions

Moore and Araki [1976]

2(e) 2 antimony

2(e) 2 titanium

4(f) 1.72 iron and 2.28 titanium

4(f) 1.72 titanium and 2.28 iron

2(e) 2 oxygen

2(e) 2 hydroxyl

4(f) 4 oxygen in each of 6 different sites

4(f) 4 iron

Lattice constants

a = 7.160(1) A

b = 14.348(3)

c = 4.970(1)

p = 104.61(2)°

a/b = 0.4990

c/b = 0.3464

o (published values: a = 7.160(1) A,

b = 14.347(3), c = 4.970(1), p = 104.61(2)°

[Moore and Araki, 1976]).

Volume o 494.1 A^

Density

(calculated) 4.798 g/cm^

Thermal parameters

Isotropic [Moore and Araki, 1976]

Scattering factors

Sb2+, Fe2+, Ti4+, 0- [Cromer and Mann, 1968].

Antimony, iron and titanium factors were corrected for dispersion [Cromer and Liberman,

1970]

.

Scale factors (integrated intensities)

y = 0.1340 X 10~2

I/l , (calculated) = 1.58 for reflection corundum

with hk£ = 131.

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24, 321.

Cromer, D. T. and Liberman, D. (1970). J. Chem.

Phys. 53, 1891.

Moore, P. B. and Araki, T. (1976). Neues Jahrb.

Mineral. Abh. 126, 292.

Calculated Pattern (Peak heights)

d(A) I hk£ 20(°) o X - 1.540598A

6 23 21 1 1 0 14 20

4 98 5 1 2 0 17 80

4 81 21 0 0 1 18 44

4 52 18 -1 0 1 19 64

4 31 5 -1 1 1 20 60

3 994 26 0 2 1 22 24

3 935 7 1 3 0 22 58

3 824 25 -

1

2 1 23 o / 24

3 CO/ 584 3 0 4 0

o / 24 82

3 553 5 1 0 1 25 04

3 461 4 2 0 0 25 72

3 453 4 1 1 1 25 78

3 366 16 2 1 0 26 46

3 222 o8 -2 0 1 27 £ /; DO

3 no/ O "7 37 1

/ 0+ o o zo A A UO

3 119 50 2 2 0 28 60

2 940 10 -2 2 1 30 38

2 852 100 1 3 1 31 34

2 808 19 -1 4 1+ 31 84

2 673 90 -2 3 1 33 50

2 524 4 1 4 1 35 54

2 486 13 2 1 1 36 10

2 473 34 -1 0 2 36 30

2 468 29 0 5 1 36 38

2 423 5 -1 5 1 37 08

2 391 16 0 6 0 37 58

2 372 4 0 1 2 37 90

2 338 2 -1 2 2 38 48

2 309 3 3 0 0 38 98

2 293 8 -3 1 1 39 26

2 280 8 3 1 0+ 39 50

2 260 6 1 6 0 39 86

2 232 21 1 5 1 40 38

2 210 5 2 5 0+ 40 80

2 199 3 3 2 0 41 02

2 143 13 -2 5 1+ 42 14

2 113 7 1 0 2+ 42 76

2 090 7 1 1 2+ 43 26

2 080 5 3 3 0 43 48

2 027 15 1 2 2 44 68

1 997 8 0 4 2 45 38

1 .984 2 1 6 1 45 70

1 .966 2 1 7 0 46 14

1 .942 2 3 4 0 46 74

1 .932 3 1 3 2 47 00

1 .926 8 -3 0 2 47 16

1 .921 7 -2 6 1 47 28

1 .913 9 -2 4 2+ 47 50

1 .8953 3 2 5 1 47 96

1 .8865 6 3 1 1 + 48 20

89
Antimony Iron Titanium Oxide Hydroxide, Derbylite, SbFe4Ti30i3(0H) - (continued)

o d(A) I hk£

A. - 20(°) o 1.540598A

1 .8604 9 -3 2 2 48 92

1.8427 2 0 5 2 49 42

1.8051 5 -3 5 1 50 52

1.7998 6 3 5 0 50 68

1 .7763 15 2 0 2+ 51 40

1 . 7641 8 -4 1 1+ 51 78

1 . 7361 3 1 8 0 52 68

1.7294 5 -2 7 1 52 90

1.7246 5 2 2 2 53 06

1 .7191 16 -1 6 2+ 53 24

1 . 7014 2 1 5 2 53 84

1 .6967 2 0 6 2 54 00

1.6806 2 0 8 1 54 56

1.6665 6 2 3 2+ 55 06

1.6615 7 3 6 0 55 24

1.6571 4 -1 0 3 55 40

1.6424 6 -2 6 2 55 94

1.6285 2 4 3 0 56 46

1.6112 10 -4 0 2 57 12

1 . 6010 4 -4 1 2+ 57 52

1 .5924 17 2 8 0 57 86

1 .5859 28 3 5 1 58 12 1.5721 3 -4 2 2 58 68

1.5672 3 -2 8 1 58 88

1 .5648 4 -1 3 3+ 58 98

1 .5600 4 4 4 0+ 59 18

1 .5369 4 -3 7 1 60 16 1.5332 5 -2 3 3+ 60 32

1.5272 3 -4 3 2 60 58

1 .5200 12 0 3 3 60 90

1 .5119 20 -4 5 1+ 61 26

1 . 5039 6 4 1 1+ 61 62

1.5004 4 -3 6 2+ 61 78

1.4887 3 3 0 2 62 32

1 .4831 2 4 5 0 62 .58

1.4802 2 4 2 1+ 62 .72 1.4743 6 1 1 3+ 63 00

1.4709 5 1 7 2+ 63 .16 1.4544 2 1 9 1 63 96

1.4420 3 4 3 1 64 58

1.4344 24 -1 5 3+ 64 .96 1.4239 5 -5 1 1 65 50

1.4208 3 3 3 2 65 .66 1.4098 2 -2 5 3 66 .24

1 .4049 5 -2 8 2+ 66 .50

1.4015 3 0 5 3 66 .68

Calculated Pattern (Integrated)

d(A) I hkS. 20(°) o k - 1.540598A

6 24 18 1 1 0 14 18

4 98 4 1 2 0 17 78

4 81 18 0 0 1 18 43

4 52 16 -1 0 1 19 62

4 31 4 -1 1 1 20 58

3 995 24 0 2 1 22 24

3 936 6 1 3 0 22 57

3 825 24 -1 2 1 23 24

3 587 3 0 4 0 24 80

3 553 4 1 0 1 25 04

3 464 3 2 0 0 25 70

3 449 2 1 1 1 25 81

3 391 3 0 3 1 26 26

3 367 15 2 1 0 26 45

3 223 6 -2 0 1 27 66

3 185 26 1 4 0 27 99

3 184 10 1 2 1 28 00

3 120 49 2 2 0 28 59

2 940 10 -2 2 1 30 38

2 875 11 0 4 1 31 08

2 852 100 1 3 1 31 34

2 810 14 -1 4 1 31 82

2 806 4 2 3 0 31 87

2 673 94 -2 3 1 33 50

2 651 2 1 5 0 33 78

2 524 4 1 4 1 35 53

2 487 10 2 1 1 36 09

2 473 32 -1 0 2 36 30

2 464 11 0 5 1 36 43

2 423 5 -1 5 1 37 08

2 3Q7 4 -2 4 1 37 49

2 J 7 -l 14 0 0 37 58

2 372 3 0 1 2 37 91

2 338 2 -1 2 2 38 47

2 309 3 3 0 0 38 97

2 293 8 -3 1 1 39 26

2 280 6 3 1 0 39 49

2 280 2 0 2 2 39 49

2 260 5 1 6 0 39 85

2 260 1 -2 0 2 39 85

2 232 22 1 5 1 40 37

i 2 210 1 -3 2 1 40 80

2 210 3 2 5 0 40 .80

2 198 2 3 2 0 41 02

2 148 2 0 3 2 42 02

2 .143 10 -2 5 1 42 13

2 .141 3 0 6 1 42 17

2 .114 3 -1 6 1 42 74

2 .113 4 1 0 2 42 77

2 .090 4 1 1 2 43 25

90
Antimony Iron Titanium Oxide Hydroxide, Derbylite, SbFe4Ti30i3(0H) - (continued)

d(A) I hk£ 2e(°) o X - 1.540598A

2.090 3 -3 3 1 43. 26

4 J 0 43

.

48

2.036 1 -1 4 2 44. 46

2.027 17 1 2 2 44. 68

1.997 8 0 4 2 45. 37

1.984 2 1 6 1 45. 69

1 . y uu 0£. 1 7 0 46 11 JS 1.942 1 3 4 0 46 74

1.932 2 1 3 2 46. 98

1.926 8 -3 0 2 47 15

1.920 2 -2 6 1 47 30

1.912 8 -2 4 2 47 51

1.909 3 -3 1 2 47 60

1.8957 2 2 5 1 47 95

1.8865 5 3 1 1 48 20

1.8856 2 0 7 1 48 22

1 . 8668 \ -\ 7 48 74

1.8601 9 -3 2 2 48 93

1.8431 1 0 5 2 49 41

1.8056 5 -3 5 1 50 51

1.7992 5 3 5 0 50 70

1 7766 14 2 0 2 3Q

1.7755 3 1 7 1 51 42

1.7682 1 3 3 1 51 65

1.7655 4 -4 1 1 51 74

1.7641 2 2 7 0 51 78

1 . / O J i 0z.

1 O J. 1.7363 3 1 8 0 52 67

1.7321 1 4 0 0 52 81

1.7295 4 -2 7 1 52 90

1.7245 1 2 2 2 53 06

1 7 1 Q A o /. i DO 99

1.7191 15 -1 6 2 53 24

1.7013 2 1 5 2 53 84

1.6956 1 0 6 2 54 .04

1.6805 2 0 8 1 54 .57

1 6674 •5J

11 1.6671 2 -1 8 1 55 .04

1.6654 2 2 3 2 55 .10 1.6612 5 3 6 0 55 .25

1.6563 1 -1 0 3 55 .43

1.6427 7 -2 6 2 55 .93

1.6286 1 4 3 0 56 .46

1.6138 1 -1 2 3 57 .02

1.6114 10 -4 0 2 57 .11

1.6013 2 -4 1 2 57 .51 1.6011 1 1 8 1 57 .52 1.5927 17 2 8 0 57 .85 1.5914 1 2 7 1 57 .90

1.5859 29 3 5 1 58 .12

O d(A) I hk£

A

- 2e(°) o 1.540598A

1.5791 2 -2 2 3 58. 39

1.5722 2 -4 2 2 A7 1.5672 2 -2 8 1 58. 88

1.5651 2 -1 3 3 58 97

\ 0 7 2 59. 18

1.5598 1 4 4 0 59 19 1.5370 4 -3 7 1 DU ID 1.5333 2 -2 3 3 60 31 1.5330 1 3 7 0 60 33

1X -L J0z. 60 59

1.5200 13 0 3 3 60 90

1.5132 2 0 9 1 D 1 zu 1.5120 20 -4 5 1 61 26

1.5105 2 2 5 2 61 32

1.5042 2 4 \ 61 61

1.5037 1 -1 4 3 61 63

1.5035 1 -1 9 1 O i 1.4886 3 3 0 2 62 32

1.4829 1 4 5 0 62 59

1i . ARflf) HOUw 1

/, 0z. 1i 62 73

1.4755 3 -2 4 3 62 94

1.4748 1 -3 2 3 A9OZ Vo 1.4741 4 1 1 3 63 01

1.4711 1 1 7 2 63 15

1 46qQ \ -4 4 2 63 21

1.4545 1 1 9 1 63 96

1.4519 1 -1 8 2

A/. OH- Uo 1.4421 2 4 3 1 64 57

1.4373 9 -3 3 3 64 81

1 L'^Lfi. 1 . HOHO 1 1 1 1 u 11 n\j nu 64 94

1.4345 14 -1 5 3 64 96

1.4261 1 2 6 2 65 39

1.4240 4 -5 1 1 65 50

1.4214 1 3 3 2 65 63

1.4099 2 -2 5 3 66 .23

1.4050 2 -4 5 2 66 .49

1 .4050 2 -2 8 2 66 .50

1.4036 1 -3 7 2 66 .57 1.3995 1 0 5 3 66 .79
Benactyzine Hydrochloride, €20^26^1 NO3

Synonym

1. 2-Diethylaminoethyl benzilate hydrochloride

Structure

Triclinic, PI (2), Z = 2. The structure was refined by Petcher et al. [1974].

Atom positions

All atoms were in general positions 2(i).

Lattice constants

a = 8.792(4) A

b = 15.949(8)

c = 7.091(6)

a = 95.73(1)°

P = 94.10(1)

Y

= 87.57(1)

a/b = 0.5513

c/b ^ 0.4446

(published values: a = 879.1(4) pm,

b = 1594.8(8), c = 709.1(6), a = 95.73(1)°,

P = 94.10(1), Y

= 87.57(1) [Petcher et al.,

1974])

Volume o 986.2 A^

Density

(calculated) 1.225 g/cm^

Thermal parameters

Isotropic. For hydrogen atoms, overall

B = 5.5. For all other atoms, isotropic B. were estimated from B.. for individual atoms,

ij

Scattering factors

Zero ionization [International Tables, 1962]

Scale factors (integrated intensities)

Y

= 0.3987 X 10-3

I/I , (calculated) = 0.380 for reflection

corundum

with hk£ - 100.

Additional pattern

1. Folen [1975]

References

Folen, V. A. (1975). J. Forensic Sci. 20,

348.

International Tables for X-ray Crystallography

III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Petcher, T. J., Ramsay, W. , and Forster, R. (1974). J. Chem. Soc. Perkin II, 1151.

Calculated Pattern (Peak heights)

d(A) I hkSL 2e(°) ^ X - 1.540598A

1 00 10 . 00 /.A U i A

U

CJ - ^9. jc5 0 . ID DU 11 u

A

U 1 u

.

1 Ai U 7.91 u z

AU 1 1

.

lo

"7 "70 7 . 78 13 1 1 0 11

.

Jo 7.56 14 -1 1 0 11. 70

/ . U J

Q0 U u 1

1 0 IZ . Do

A0.0/A7 jy U 1 i1 'X ZD

0 . Z

1

0 AU 1i 1 1'+ OAZD

J . / / Aft _ 1i z

AU 1

J

OA 5.53 100 0 -2 1+ 16 02

1IHA u

0 AU i D 7A/ D

R AO z

A

u z i

T 7 A A DM- ^ . y D 1

1111 11 7 ftoDA

A _11 _0 11 1 ft 4.52 2 1 -2 1 19 62

-7 i A

U

1 Q Q 0 y z

/. /. 1 A / i Z i zu 1

0

iz

0 A Zh i z

11 OAZU JO

/. 0 H . Zoo 1 U z 1 A

U OAZU oZfto 4.184 2 -2 1 0 21 22

4 . Uo 1 1 _ 0 11 0 1 Z 1 7 A

1 U

0J i Z0 11 QAyo

0 n 0 0 U

AU zz0 0 AOM-Z 0 onn J . oyu z Z

A

U zz00 ft A 3.844 8 1 -3 1 23 12

3.776 43 -z z

A

U

0 "3 Z J J4

0 £ c ? 3 /1i A AJ. zhOA 30jZ

J . olO 0 z

Au

1 _L i + 0 A Z4 A/. 3.5/3 /:0

0 -z ~z 1 ZfOA QyuA 3.509 26 0 -1 2+ 25 36

3 . 432 0 z

AU ZO Q A y H

3 . 341 21 -z z 1 + ZD AADO

0 OTA 3 . 314 ly u1 J. i + ZDOA 00ft ft

3 . 262 3 z z i 0 7 Z / 00 . JZ 3.236 3 -2 -3 1 27 .54

Q 1 Z Zt0 + 0Z 7/ . oZ

3.1/5 1i _ -1i Z

Oft ZO Aft 3 . lOz 1 1 1

AH It ZO . 7A/ D

3 . 010 0 / -J 1 zyOQ . AADD

i . UOO Q u

_ r -J 1i OQzy . 7 A/ U

2.974 1 -1 -3 2+ 30 .02 2.921 1 3 0 0 30 .58

2.888 4 3 1 0+ 30 .94

2.854 4 -3 1 0 31 .32 2.807 2 0 3 2 31 .86

2.764 4 -3 0 1+ 32 .36 2.746 12 -2 1 2 32 .58 2.701 2 -1 -4 2+ 33 .14

2.670 3 -3 -2 1 33 .54

2.665 3 1 5 1+ 33 .60

92
Benactyz ine Hydrochloride, C20 H26C1N03 - (continued)

d(A) I hkZ 2e(°) o X - 1.540598A

2 644 3 2 4 1+ 33 88

z 0 it z

c n

U

0 Q Zi5 2 598 3 2 1 2+ 34 50

2 583 6 1 -4 2 34 70

2 553 3 -3 2 1+ 35 12

2 527 2 -2 5 0 35 50

0 1 -

1

cD U+ 0 c 35

2 481 2 2 2 2+ 36 18

2 433 1 -1 -5 2+ 36 92

2 399 3 0 6 1 + 37 46

2 393 3 3 4 0 37 56

z J

Q3 ~ i

11 QQ00 Ud

2 355 3 0 -1 3+ 38 18 2 349 3 -2 5 1+ 38 28

2 340 2 1 -5 2 38 44

2 326 2 2 3 2+ 38 68

0 3J J

/. u JO Q 9 y Z

2 300 2 2 6 0 39 14

2 263 1 2 -4 2+ 39 80

2 229 1 1 0 3+ 40 44

2 221 1 0 -7 1+ 40 58

0

i 1 71 u hU 7/. 2 190 3 4 0 0+ 41 18

2 181 4 -1 -7 1+ 41 36

2 170 3 1 5 2 41 58

2 154 1 2 -6 1+ 41 90

0 1 H\j 1 -9z i 0 4Z ZU9n

2 132 2 4 2 0+ 42 36

2 112 2 -3 5 0+ 42 78

2 101 1 1 2 3+ 43 02

2 094 1 -4 2 0+ 43 16 AAA i. 0 -J 0 L 43 92

2 041 2 2 7 0+ 44 34

2 037 2 3 -3 2+ 44 44

2 033 2 3 -5 1 44 54

2 023 2 3 5 1+ 44 76

n 1

7

z i _/ J + OA

2 014 1 2 -1 3+ 44 98

1 995 1 1 3 3+ 45 42

1 987 2 2 5 2+ 45 62

1 975 1 -1 -7 2+ 45 90

1 965 2 -3 -5 2+ 46 16

1 924 1 2 -3 3+ 47 20

1 919 1 1 -7 2+ 47 34

1 901 3 2 7 1+ 47 80

1 830 2 -4 4 1+ 49 78

1 826 2 1 8 1+ 49 90

1 820 1 4 -4 1 50 08

1 804 2 0 5 3+ 50 56

1 800 2 -3 2 3 50 66

0 d(A) I hkJJ

_ 2e(°) 0 1.540598A

1.768 1 2 -7 2+ 51 66

1.760 2 0 0 4+ J i 0 9 y z 1.757 2 -4 3 2+ 52 00

1.750 2 0 -9 1+ 52 22

11 Q0 53 10

1.714 1 -4 -6 1+ 53 40

1.709 1 3 -6 2+ 53 58

1.699 1 1 -9 1 + 53 92

1.655 1 -4 -2 3+ 55 48

1.619 1 -3 -6 3+ 56 84

1.584 1 4 -5 2+ 58 20

Calculated Pattern (Integrated)

d(A) I hk£ 2e(°) o \ - 1.540598A

15 86 66 0 1 0 5 57

8 76 100 1 0 0 10 08

7 93 4 0 2 0 11 15

7 79 20 1 1 0 11 35

7 Z J

_ 1i

11 U 1 1 7 A

7 04 13 0 0 1 12 56

6 68 66 0 -1 1 13 25

6 21 5 0 1 1 14 24

5 78 83 -1 2 0 15 32

5 68 1 -1 0 1 15 59

5 54 94 0 -2 1 15 99

5 53 87 -1 -1 1 16 02

5 29 24 0 3 0 16 76

5 03 3 0 2 1 17 63

4 96 1 1 1 1 17 86

4 86 6 -1 -2 1 18 25

4 52 2 1 -2 1 19 60

4 457 11 -1 3 0 19 90

4 410 11 -1 2 1 20 12

4 313 43 1 2 1 20 58

4 263 14 2 1 0 20 82

4 186 2 -2 1 0 21 21

4 081 7 -1 -3 1 21 76

4 043 1 0 3 1 21 97

3 965 5 0 4 0 22 41

3 894 4 2 2 0 22 82

3 849 11 1 -3 1 23 09

3 838 3 -2 0 1 23 15

3 805 6 -2 -1 1 23 36

3 779 80 -2 2 0 23 52

3 687 21 -1 3 1 24 12

3 662 36 1 4 0 24 29

3 661 9 -2 1 1 24 29

3 655 27 1 3 1 24 33

3 612 4 2 0 1 24 63

93
le^actyzine Hydrochloride, C20 H26ClfW3 - (continued)

d(A) I hki lei") o \ - 1.540598A

0JL u 1 OA 00

3 575 » -2 -2 1 24 89

3 5-65 1 -1 4 0 24 96

3 520 21 0 0 2 25 28

3 509 33 0 -1 2 25 36

3

L'iL a

9

*> A

u ZD Q 9

3 41S 1 -1 -4 1 26 05

3 34e 15 0 1 2 26 45

3 344 20 -2 2 1 26 62

3 34« 6 -1 -1 2 26 62

J

1

'5 1 J U 0 / 3 319 16 0 4 1 26 84

3 316 5 -2 3 0 26 86

3 313 14 2 -2 1 26 89

3 262 3 2 2 1 27 32

A. J4 _o J

11 97 0 L 3 20^ § -1 -2 2 27 80

3 205 7 -1 1 2 27 81

3 192 1 1 0 2 27 93

3 176 5 1 -1 2 28 07

r>J 1lUA7/ Q £. c. 7 1

3 10« 4 -1 4 1 28 71

3 102 16 1 4 1 28 76

3 Oil 13 2 -3 1 29 64

3 003 6 0 -5 1 29 72

1X u oZ

2 973 1 -1 -3 2 30 04

2 921 1 3 0 0 30 58

2 SSI 4 3 1 0 30 90

2 U7 3 1 2 2 30 95

1 _ 0X 1 J 1 U i 2 855 S -3 1 0 31 31

2 846 2 -2 -1 2 31 41

2 &€7 3 0 3 2 31 86

2 792 1 0 5 1 32 03

9 7 4. AU -L 9 jZ

2 765 4 -3 0 1 32 35

2 747 24 -2 1 2 32 57

2 702 2 -1 -4 2 33 13

2 698 1 2 -4 1 33 18

2 671 4 -3 -2 1 33 52

2 664 2 1 5 1 33 62

2 65S 1 2 0 2 33 70

2 649 1 -2 4 1 33 81

2 643 2 2 4 1 33 89

2 636 2 3 0 1 33 98

2 614 5 2 5 0 34 28

2 599 2 2 1 2 34 48

2 598 1 3 1 1 34 49

2 5»6 1 3 3 0 34 52

d(A) I hkl 2e(°) „ A - 1.540598A

9/c 0 9 JO 0 1

1

1 L 9z

•3/. *7 A

2 556 1 1 6 0 35 08

2 555 2 -3 2 1 35 10

2 553 2 -2 -5 1 35 13

2 527 3 -2 5 0 35 49

9 cD i C0 U

9 c:

2 504 1 3 -2 1 35 83

2 498 1 3 2 1 35 92

2 482 2 2 2 2 36 17

2 479 1 0 -5 2 36 21

Z

A 1

A

1 _ 1i 9

i. 3D

2 433 1 -1 4 1 . 36 92

2 408 2 2 -5 1 37 31

2 400 2 1 4 2 37 44

2 399 2 0 6 1 37 46

z J 7 J

qD ^7J / oo'\f. 2 381 1 -3 3 1 37 75

2 363 4 3 -3 1 38 05

2 355 1 3 3 1 38 19

2 355 2 0 -1 3 38 19

z

0z z

cJ 1 0 7 Z / 2 346 1 0 G 3 38 33

2 340 2 1 -5 2 38 44

2 327 2 2 3 2 38 67

2 327 1 -3 0 2 38 67

9 "i 1 9 313 c:39 -J U

Q 1 y 1 2 300 3 2 6 0 39 14

2 262 1 2 -4 2 39 81

2 229 2 1 0 3 40 43

2 220 1 0 -7 1 40 60

9L9 19 9

1

-7 U An ID 2 193 2 0 2 3 41 13

2 191 2 4 0 0 41 17

2 189 2 -1 5 2 41 21

2 182 3 -1 -7 1 41 35

z 10 1 z 1 U ^ i J / 2 179 -3 2 2 41 41

2 175 1 -1 7 0 41 49

2 170 1 5 2 41 58

2 166 1 3 -1 2 41 66

2 154 2 -6 1 41 90

2 140 -2 -1 3 42 19

2 133 -4 0 1 42 33

2 131 4 2 0 42 37

2 113 -2 -2 3 42 76

2 112 -3 5 0 42 79

2 101 1 2 3 43 02

2 060 -3 3 2 43 91

2 046 1 7 1 44 23

2 042 2 7 0 44 32

94
Benactyzine Hydrochloride, 020^26^11^3 - (continued)

d(A) I hk£ 20(°) o \ - 1.540598A

2 037 2 3 -3 2 44 44

2 035 1 4 -1 1 44 49

2 032 1 3 -5 1 44 56

2 023 2 3 5 1 44 76

2 014 1 2 -1 3 44 98

2 013 1 2 0 3 45 01

2 004 1 -2 2 3 45 20

1 995 1 1 3 3 45 41

1 989 1 3 3 2 45 56

1 987 3 2 5 2 45 62

1 976 1 -1 -7 2 45 90

1 965 2 -3 -5 2 46 17

1 965 1 1 6 2 46 17

1 924 1 2 -3 3 47 19

1 919 1 -1 8 0 47 33

1 917 1 1 -7 2 47 39

1 907 1 -2 3 3 47 66

1 902 1 -4 -2 2 47 77

1 902 4 2 7 1 47 79

1 900 2 1 -5 3 47 84

1 830 3 -4 4 1 49 77

1 819 1 4 -4 1 50 10

1 806 1 4 0 2 50 49

1 804 1 0 5 3 50 54

1 804 1 0 -8 2 50 56

1 800 2 -3 2 3 50 66

1 770 1 2 -7 2 51 59

1 768 1 0 -1 4 51 66

1 760 2 0 0 4 51 92

1 757 1 -4 3 2 52 00

1 750 1 0 -9 1 52 23

1 735 1 -5 1 0 52 70

1 .699 1 1 -9 1 53 92

1 619 1 -3 -6 3 56 83

1 588 1 -1 -8 3 58 04

1 .584 1 4 -5 2 58 22

95
Berylliuni Calcium Iron Magnesium Aluminum Phosphate Hydroxide Hydrate,

Roscherite, Be2Ca(Feo.3Mgo.7)2Alo.67(P04)3(0H)3-2H20

Structure

Monoclinic, C2/c (15), Z = 4. The structure was refined by Fanfani et al. [1975] using material

from the U.S. National Museum of Natural History

(NMNH #R17847) from Lavra da Ilha, Taquaral

(Minas Gerais), Brazil.

Atom positions

Fanfani et al. [1975]

4(a) 2.68 aluminum with 1.32 positions void

4(e) 4 calcium

8(f) 5.6 magnesium plus 2.4 iron

8(f) 8 beryllium

8(f) 8 phosphorus

4(e) 4 phosphorus

8(f) 8 oxygen in each of 6 different sites

8(f) 8 hydroxyl

4(e) 4 hydroxyl

8(f) 8 water

Polymorphism

A triclinic roscherite exists and has a very

similar atomic arrangement. Its chemical

composition is somewhat different including

the replacement of most of the magnesium

by manganese [Fanfani et al., 1977].

Lattice constants

a = 15.875(4) A

b = 11.855(3)

c - 6.605(1)

P = 95.35(3)°

a/b = 1.3391

c/b = 0.5571

o (published values: a = 15.874(4) A,

b = 11.854(3), c = 6.605(1), P = 95°21'(2')

[Fanfani et al. , 1975] ) .

Volume o 1237.6 a3

Density

(calculated) 2.768 g/cm^

(measured) 2.766(7) [Fanfani et al., 1975]

Thermal parameters

Isotropic [Fanfani et al., 1975]

Scattering factors

Zero ionization [International Tables, 1962].

Scale factors (integrated intensities)

y = 0.1851 x 10"^

I/I , (calculated) = 0.654 for reflection

corundum

with hkS. - 110.

Additional patterns

1. PDF card 11-355 [Lindberg, 1958]. The data

may represent a mixture of the monoclinic

and triclinic forms.

References

Fanfani, L. , Nunzi, A., Zanazzi , P. F. , and

Zanzari, A. R. (1975). Tschermak's Mineral.

Petrogr. Mitt. 22, 266.

Fanfani, L. , Zanazzi, P. F. , and Zanzari, A. R. (1977). Tschermak's Mineral. Petrogr. Mitt.

24, 169.

International Tables for X-ray Crystallography

III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Lindberg, M. L. (1958). Amer. Mineral. 43,

824.

Calculated Pattern (Peak heights)

d(A) I hk£

" k

- 28(°) „ 1.540598A

9.48 100 1 1 0 9

.

32

7.89 3 2 0 0 1 1

.

20

5.925 83 0 2 0 14. 94

5.549 2 -1 1 1 15. 96

4.813 31 3 1 0

1 o io

4.741 7 2 2 0

1 Q

/ u 4.401 12 0 2 1 ZU io

3.948 3 4 0 0+ 22 50

3.831 1 1 3 0 23 20

3.736 4 3 1 1 23 80

3.343 29 -1 3 1 o £i ZD ^ / OH

3.285 15 4 2 0+ 27 12

3. 160 51 3 3 0 28 22

3 . 142 46 -2 0 2 28 38

3.054 48 1 1 2+ 29 22

2.940 37 2 0 2 30 38

2.915 6 -3 3 1 30 64

2 . 873 16 0 2 2 31 10

2 . 854 10 4 2 1 31 32

z. . oz.

?

16 _Q 2 31 60

2.774 58 2 4 0 32 24

2.701 3 0 4 1 33 14 2.679 4 5 1 1 33 42

2.633 41 6 0 0 34 02

2.587 3 -2 4 1 34 64

2.527 4 2 4 1+ 35 50

2.468 3 1 3 2+ 36 38

2.420 6 -4 2 2+ 37 12 2.408 12 6 2 0 37 .32 2.371 6 4 4 0 37 92

2.345 9 1 5 0+ 38 36

2.326 1 -6 2 1 38 68

2.271 6 -4 4 1 39 66

2.258 2 5 3 1 39 90

2.239 2 4 2 2 40 24

2.218 25 7 1 0+ 40 64

2.202 13 0 4 2 40 96

2.162 17 -1 1 3+ 41 .74

2.157 12 -6 0 2+ 41 .84

2.087 2 2 4 2 43 .32

96
Beryllium Calcium Iron Magnesium Aluminum Phosphate Hydroxide Hydrate,

Roscherite, Be2Ca(Feo.7Mgo.7)2Alo.67{P04)3(OH)3-2H20 - (continued)

d(A) I hk£ 2e(°) o

A. - 1.540598A

2 062 2 -3 1 3 43 88

2 056 3 0 2 3 44 00

2 046 8 7 1 1 44 24

2 033 8 -2 2 3+ 44 52

2 027 10 -6 2 2 44 68

1 976 14 -4 4 2+ 45 88

1 971 10 6 4 0 46 00

1 922 8 -1 5 2+ 47 26

1 917 8 2 6 0 47 38

1 909 5 5 3 2 47 60

1 892 2 -4 2 3+ 48 04

1 885 3 1 3 3 48 24

1 874 2 4 4 2+ 48 54

1 868 4 6 2 2 48 70

1 863 3 -5 1 3 48 84

1 846 1 -8 2 1 49 32

1 839 2 7 3 1+ 49 54

1 796 2 5 5 1 50 80

1 776 5 3 5 2 51 42

1 767 11 -8 0 2+ 51 68

1 763 8 0 4 3+ 51 80

1 748 3 -2 4 3 52 30

1 743 7 -6 4 2 52 44

1 739 4 9 1 0 52 58

1 710 2 5 1 3 53 56

1 694 9 0 6 2+ 54 10

1 684 2 1 7 0+ 54 44

1 673 1 -2 6 2 54 84

1 657 4 -4 4 3 55 42

1 644 21 8 4 0+ 55 88

1 640 18 6 4 2+ 56 04

1 635 12 -1 7 1+ 56 20

1 628 5 1 7 1+ 56 48

1 624 3 -8 4 1 56 62

1 612 2 -1 5 3+ 57 08

1 605 6 9 3 0+ 57 38

1 5904 3 1 5 3+ 57 94

1 5804 5 6 6 0+ 58 34

1 5765 3 -3 7 1 58 50

1 5696 3 8 2 2 58 78

1 5662 5 8 4 1+ 58 92

1 5629 3 7 5 1 59 06

1 5561 2 6 2 3+ 59 34

1 5236 1 -7 3 3 60 74

1 5173 4 3 1 4+ 61 .02

1 .5052 2 -7 5 2+ 61 .56

1 .4930 6 -9 3 2+ 62 .12

1 .4802 1 9 1 2+ 62 .72

1 .4676 2 0 6 3 63 .32

1 .4643 3 -3 7 2 63 .48

d(A) I X

- 2e(°) o 1.540598A

1.4601 2 -2 6 3 63.68

1.4569 4 -6 6 2+ 63.84

1.4420 1 5 7 1 64.58

1.4352 6 -2 4 4+ 64.92

Calculated Pattern (Integrated)

d(A) I hk£ 2e(°) o

A. - 1.540598A

9 48 100 1 1 0 9 32

7 90 3 2 0 0 11 19

5 927 87 0 2 0 14 93

5 552 2 -1 1 1 15 95

4 815 33 3 1 0 18 41

4 742 5 2 2 0 18 70

4 403 13 0 2 1 20 15

3 953 1 -2 2 1 22 48

3 951 3 4 0 0 22 48

3 834 1 1 3 0 23 18

3 736 5 3 1 1 23 80

3 345 33 -1 3 1 26 63

3 288 5 0 0 2 27 10

3 288 9 4 2 0 27 10

3 280 4 1 3 1 27 17

3 162 8 -1 2 28 20

3 161 46 3 3 0 28 21

3 141 46 -2 0 2 28 39

3 054 22 5 \ 0 29 21

3 054 34 \ 2 29 22

3 037 3 -4 2 1 29 39

2 964 5 0 4 0 30 13

2 940 44 2 0 2 30 38

2 914 3 -3 3 1 30 66

2 875 16 0 2 2 31 08

2 871 3 -5 1 1 31 13

2 854 9 4 2 1 31 32

2 830 17 -3 1 2 31 59

2 789 1 3 3 1 32 07

2 776 8 -2 2 2 32 22

2 775 63 2 4 0 32 23

2 702 3 0 4 1 33 13

2 680 4 5 1 1 33 41

2 634 49 6 0 0 34 00

2 634 2 2 2 2 34 01

2 614 2 3 1 2 34 28

2 587 2 -2 4 1 34 64

2 527 4 2 4 1 35 49

2 524 1 -1 3 2 35 54

2 469 1 5 3 0 36 37

97
Beryllium Calcium Iron Magnesium Aluminum Phosphate Hydroxide Hydrate,

Roscherite, Be2Ca(Feo.3Mgo.7)2Alo.67(P04)3(0H)3-2H20 - (continued)

d(A) I hk£ 2e(°) o \ - 1.540598A

2 468 3 1 3 2 36. 37

2 421 4 -4 2 2 37 11

2 419 2 4 0 2 37. 14

2 407 14 6 2 0 37. 32

2 371 7 4 4 0 37 92

2 345 3 -3 3 2 38 35

2 345 7 1 5 0 38 36

2 325 1 -6 2 1 38 69

2 271 7 -4 4 1 39 65

2 258 2 5 3 1 39 90

2 240 1 4 2 2 40 23

2 218 11 -1 5 1 40 64

2 218 16 7 1 0 40 64

2 218 4 3 3 2 40 65

2 201 13 0 4 2 40 96

2 199 1 1 5 1 41 01

2 192 2 4 4 1 41 15

2 162 18 -1 1 3 41 74

2 162 2 3 5 0 41 74

2 156 1 -6 0 2 41 86

2 156 1 -2 4 2 41 87

2 144 1 5 1 2 42 12

2 087 2 2 4 2 43 31

2 062 1 -3 1 3 43 86

2 056 2 0 2 3 44 01

2 047 1 -5 3 2 44 21

2 046 8 7 1 1 44 24

2 034 7 -2 2 3 44 52

2 031 2 3 5 1 44 58

2 026 8 -6 2 2 44 68

1 976 13 -4 4 2 45 88

1 976 4 0 6 0 45 89

1 976 2 8 0 0 45 89

1 969 2 6 4 0 46 06

1 968 1 6 0 2 46 08

1 923 1 -6 4 1 47 22

1 922 4 -1 3 3 47 26

1 922 4 -1 5 2 47 26

1 917 4 2 6 0 47 39

1 909 4 5 3 2 47 61

1 .897 1 5 5 0 47 92

1 .893 1 -4 2 3 48 03

1 .885 3 1 3 3 48 25

1 .874 1 4 4 2 48 54

1 .868 4 6 2 2 48 71

1 .862 1 -5 1 3 48 87

1 .846 1 -8 2 1 49 32

1 .838 2 7 3 1 49 .54

1 .796 2 5 5 1 50 .80

1 .776 6 3 5 2 51 .42

d(A) I hkJl 20(°) o X - 1.540598A

1 768 8 -8 0 2 51. 66

1 767 5 4 6 0 51. 68

1 762 2 0 4 3 51 83

1 762 1 8 2 1 51 85

1 748 3 -2 4 3 52 29

1 744 7 -6 4 2 52 43

1 737 2 9 1 0 52 64

1 709 2 5 1 3 53 57

1 694 5 -8 2 2 54 09

1 694 6 0 6 2 54 11

1 684 2 1 7 0 . 54 44

1 673 1 -2 6 2 54 85

1 656 5 -4 4 3 55 43

1 644 10 0 0 4 55 88

1 644 16 8 4 0 55 88

1 643 2 9 1 1 55 93

1 640 1 -2 0 4 56 01

1 640 2 2 6 2 56 03

1 640 4 6 4 2 56 04

1 636 1 -7 1 3 56 18

1 635 7 -1 7 1 56 21

1 628 2 8 0 2 56 48

1 627 2 1 7 1 56 50

1 625 1 -8 4 1 56 60

1 612 1 -1 5 3 57 07

1 605 2 1 1 4 57 37

1 605 6 9 3 0 57 37

1 605 1 5 5 2 57 38

1 5981 1 -9 1 2 57 63

1 5904 3 1 5 3 57 94

1 5806 3 6 6 0 58 33

1 5806 1 10 0 0 58 33

1 5805 1 2 0 4 58 34

1 5764 1 -3 7 1 58 50

1 .5697 3 8 2 2 58 78

1 .5665 2 8 4 1 58 91

1 5665 2 4 4 3 58 91

1 .5623 1 7 5 1 59 08

1 .5561 1 6 2 3 59 34

1 .5239 1 -7 3 3 60 73

1 .5183 1 -4 2 4 60 97

1 .5183 1 -8 4 2 60 98

1 .5177 1 6 6 1 61 00

1 .5168 3 3 1 4 61 04

1 .5107 1 3 5 3 61 31

1 .5054 1 -5 1 4 61 55

1 .5052 1 -7 5 2 61 .56

1 .4933 3 -9 3 2 62 11

1 .4932 2 -3 3 4 62 11

1 .4928 1 5 7 0 62 13

98
Beryllium Calcium Iron Magnesium Aluminum Phosphate Hydroxide Hydrate,

Roscherite, Be2Ca(Feo.3Mgo.7)2Alo.67(P04)3(0H)3-2H20 - (continued)

d(A) I hk£ 2e(°) o

A. - 1.540598A

1.4923 2 7 1 3 62. 15 1.4912 2 -8 2 3 62.20

1 A Q n 7 1i

11 z DZ . / U 1.4676 2 0 6 3 63.32

1.4643 3 -3 7 2 63.48

1.4594 1 -2 6 3 63.72

1.4571 2 -6 0 4 63.83

1.4568 2 -6 6 2 63.85

1.4422 1 5 7 1 64.57

1.4354 1 -10 2 2 64.91

1.4352 7 -2 4 4 64.92

99
Beryllium Calcium Manganese Aluminum Iron Phosphate Hydroxide Hydrate,

Roscherite, Be4Ca2(Mn3.9iMg.04Ca.05)(Al .i3Fe.42Mn.i2)(P04)6(0H)4-6H20

Structure

Triclinic, CI (2), Z = 2. The structure was refined by Fanfani et al. [1977]. The material

used in the structure determination was from

Foote Mine, NC.

Atom positions

The trivalent cations Fe, Mn and Al filled

only 2/3 of the special positions at 0, 0, ^,

the rest being void. All other atoms were in

the 4 general positions of the C-centered

arrangement [ibid.]. The z coordinate for

0(4B) was taken as + 0.1754 and the z coordinate for 0(5A) was taken as + 0.9195.

Polymorphism

A monoclinic roscherite exists and has a very

similar atomic arrangement with partial disorder of the trivalent cations over the sites

(0, 0, 0) and (0, 0, \) . Its chemical composition is somewhat different, including the

replacement of most of the manganese by

magnesium [Fanfani et al., 1977].

Lattice constants

a = 15.922(5) A

b = 11.966(4)

c = 6.741(1)

a = 91.07(8)°

P = 94.35(8)

y = 89.99(8)

o (published values: a = 15.921(5) A,

b = 11.965(4), c = 6.741(1), a = 91°4(5)',

P = 94°21(5)', y = 89°59. 5(5.0)' [Fanfani et al.,

1977]).

CD cell: a - 9.959 A, b = 9.957, c = 6.741^

a = 92.83°, P = 94.12, y = 73.85, sp. gp. PI; a/b = 1.0002, c/b = 0.6770

Volume o 1280.4 A^

Density

(calculated) 2.888 g/cm^

Thermal parameters

Isotropic [Fanfani et al., 1977]

Scattering factors

Zero ionization [International Tables, 1962]

Scale factors (integrated intensities)

y = 0.1244 X 10~2

I/I , (calculated) = 0.728 for corundum

reflection with hkS. = 020.

References

Fanfani, L. , Zanazzi, P. F., and Zanzari, A. R. (1977). Tschermak's Mineral. Petrogr. Mitt.

24, 169.

Interna tional Tables for X-ray Crystallography

Calculated Pattern (Peak heights)

d(A) I hkA 2G(°) ^ A - 1.540598A

9. 54 100 -1 1 0+ 9. 26

7. 94 11 2 0 0 11. 14

6. 71 2 0 0 1 13. 18

5. 981 90 0 2 0 14. 80

CJ . 1 1 _ -1i i11 i J . OD

5. 576 4 -1 1 1 15. 88

5. 342 6 1 1 1+ 16. 58

4 935 2 2 0 1 17 96

4 839 40 3 1 0+ 18 32

/. H . 30/ QJA

U z

1i

1 Q Do

4 423 10 0 2 1 20 06

4 008 5 -2 -2 1 22 16

3 952 2 -2 2 1 22 48

3 786 5 3 1 1+ 23 48

QJ HUH 0o i J11 Z.D 1

D

3 353 21 -1 3 1+ 26 56

3 307 6 4 2 0+ 26 94

3 229 8 -1 -1 2 27 60

3 182 94 -2 0 2+ 28 02

1 An 1I _ 11 9

3 no 18 1 1 2 28 68

3 068 18 -5 1 0+ 29 08

3 014 36 2 0 2 29 62

2 992 11 0 4 0 29 84

OZ y J iCJ z

2 906 5 0 2 2 30 74

2 864 9 -3 -1 2 31 20

2 843 11 -3 1 2 31 44

2 831 9 -2 -2 2 31 58

o

1 yo to o A y\j

2 751 3 0 -4 1 32 52

2 722 6 5 -1 1 32 88

2 714 6 5 1 1+ 32 98

2 682 3 3 -1 2 33 38

z D

AUAu J J OD

2 593 3 -2 4 1 34 56

2 585 3 -1 -3 2 34 68

2 576 5 2 -4 1 34 80

2 .536 6 1 -3 2+ 35 36

2 .485 4 1 3 2+ 36 .12

2 .474 4 4 0 2 36 .28

2 .448 2 -4 -2 2 36 .68

2 .420 14 -6 2 0+ 37 .12

2 .384 9 -3 -3 2+ 37 .70

2 .366 6 -1 5 0+ 38 .00

2 .348 4 -3 3 2 38 .30

2 .295 2 5 -3 1 + 39 .22

2 .274 4 -4 4 1+ 39 .60

2 .253 11 0 -4 2+ 39 .98

2 .228 22 -1 5 1+ 40 .46

III (1962). (The Kynoch Press, Birmingham,

Eng. ) p. 202.

100
Beryllium Calcium Manganese Aluminum Iron Phosphate Hydroxide Hydrate, Roscherite,

Be4Ca2(Mn3,9iMg,04Ca.o5)(Al.i3Fe.42Mn,i2)(P04)6(OH)4-6H20 - (continued)

Calculated Pattern (Peak heights)

d(A) I hk£ 2e(°) o K - 1.540598A

2 211 20 -1 -1 3+ 40 78

2 196 10 -1 1 3+ 41 06

2 180 4 3 5 0+ 41 38

2 160 4 -6 0 2+ 41 78

2 154 3 1 1 3 41 90

2 142 2 2 -4 2 42 16

2 105 2 2 4 2+ 42 94

2 095 2 -3 -1 3 43 14

2 076 7 -2 -2 3 43 56

2 072 9 7 -1 1 43 66

2 067 11 7 1 1+ 43 76

2 053 4 -2 2 3 44 08

2 046 4 3 5 1+ 44 24

2 040 3 -6 -2 2 44 38

2 025 2 -6 2 2 44 72

2 004 6 -4 -4 2+ 45 20

1 994 5 0 6 0 45 44

1 984 3 8 0 0 45 68

1 976 4 -4 4 2+ 45 88

1 962 2 -1 -5 2 46 24

1 955 3 5 -3 2 46 42

1 933 8 5 3 2+ 46 96

1 929 7 -1 5 2+ 47 08

1 909 2 6 -2 2+ 47 60

1 903 2 -4 2 3 47 76

1 898 2 6 2 2 47 90

1 883 1 8 2 0+ 48 30

1 871 1 -5 1 3 48 62

1 867 2 -5 -5 1+ 48 74

1 851 1 -8 -2 1+ 49 18

1 824 2 5 -5 1 49 96

1 818 2 3 -5 2 50 14

1 808 3 5 5 1+ 50 42

1 789 4 3 5 2+ 51 02

1 782 6 -4 6 0+ 51 22

1 778 5 0 4 3+ 51 36

1 769 7 -8 0 2 51 64

1 760 5 -6 -4 2 51 90

1 757 5 -2 4 3 52 02

1 753 5 5 -1 3 52 12

1 742 7 -6 4 2+ 52 50

1 729 4 0 -6 2 52 92

1 700 7 0 6 2+ 53 88

1 692 3 -8 2 2 54 16

1 685 5 -4 -4 3 54 40

1 680 10 0 0 4 54 58

1 676 8 6 -4 2 54 72

1 654 15 -8 4 0+ 55 52

1 .640 4 1 1 4+ 56 04

1 638 4 1 7 1 56 12

101

o d(A) I A

- 2e(°) o

1 .540598A

1.633 4 1 -5 3+ 56.30

1.627 3 -8 4 1+ 56.52

1.622 2 -1 5 3 56.70

Calculated Pattern (Integrated)

d(A) I hkJZ 2e(°) o A - 1.540598A

9 56 57 -1 1 0 9 24

9 55 49 1 1 0 9 25

7 94 11 2 0 0 11 14

6 72 2 0 0 1 13 16

5 982 100 0 2 0 14 80

5 659 12 -1 -1 1 15 65

5 579 3 -1 1 1 15 87

5 346 5 1 1 16 57

5 332 1 -2 0 } 16 61

4 947 1 2 0 17 91

4 842 21 -3 1 0 18 31

4 837 25 3 1 0 18 33

4 780 1 -2 2 0 18 55

4 774 1 2 2 0 18 57

4 510 3 0 -2 1 19 67

4 427 12 0 2 1 20 04

4 049 1 -3 1 1 21 93

4 009 5 -2 -2 1 22 16

3 953 1 -2 2 1 22 47

3 818 1 3 -1 1 23 28

3 790 4 3 1 1 23 45

3 785 2 2 2 1 23 48

3 406 8 -1 -3 1 26 14

3 360 12 0 0 2 26 50

3 353 13 -1 3 1 26 56

3 353 2 1 -3 1 26 57

3 309 3 -4 2 0 26 92

3 305 3 4 2 0 26 95

3 232 7 -1 -1 2 27 58

3 201 6 -1 1 2 27 85

3 187 33 -3 3 0 27 98

3 183 36 3 3 0 28 01

3 182 51 -2 0 2 28 02

3 140 20 1 -1 2 28 40

3 111 18 1 1 2 28 67

3 070 12 -5 1 0 29 06

3 068 9 5 1 0 29 08

3 013 44 2 0 2 29 62

2 991 8 0 4 0 29 85

2 953 4 0 -2 2 30 24

2 947 2 -3 -3 1 30 31

2 907 5 0 2 2 30 74

2 883 2 4 2 1 30 99

2 877 1 -5 -1 1 31 06

2 865 9 -3 -1 2 31 19
Beryllium Calcium Mangan«se Alufflinum Iron Phosphate Hydroxide Hydrate, Roshcherite,

Be4Ca2(Mn3.9iMg.04Ca.05)(Al.i3Fe.42Mn.i2)(P04)6(0H)4-6H20 - (continued)

d(A) I hkl lei") o X - 1.540598A

2 84A 12 -3 1 2 31. 43

2 830 6 -2 -2 2 31

.

59

2 812 1 3 3 1 31 80

2 800 30 -2 4 0 31 94

2 798 31 2 4 0 31 96

2 790 3 -2 2 2 32 06

2 752 2 0 -4 1 32 51

2 723 6 5 -1 1 32 87

2 712 3 5 1 1 33 00

2 710 2 2 -2 2 33 03

2 2 3 -1 2 33 36

2 LLC ooo 1 -4 0 2 33 59

2 665 4 3 1 2 33 60

2 6Ao 55 6 0 0 33 85

2 624 1 -2 1 1 34 iH

2 593 3 -2 4 1 34 56

2 CO/ >84 1 -

1

-3 2 by

2 5 76 » 2 -H 1 34 SU

2 543 2 2 1 35 26

2 537 2 -

1

3 2 35 35

2 537 4 1 -3 2 35 36

2 492 3 1 3 2 io OZ

2 toe / -5 3 U Jo 1

1

2 1 5 3 U JO 15

2

t ~i / H 1 H 3 U L Jo

2 448 3 -4 -2 1 36 68

2 423 2 -4 2 2 37 08

2 421 9 -6 2 0 37 1

1

2 /in 419 8 6 2 0 37 14

2 390 k

/ 4 0 37 60

2 387 4 4 4 0 37 65

2 384 5 -3 -3 2 37 70

2 i66 4 -1 5 0 37 99

2 366 3 1 5 0 38 01

2 349 4 -3 3 2 38 29

2 298 1 4 -2 2 39 17

2 296 1 5 -3 1 39 21

2 294 1 -4 1 39 24

2 11

U

3 -4 4 1 39 C A 60

2 255 8 0 -4 2 39 95

2 253 7 -1 -5 1 39 99

2 230 1 4 -4 1 40 41

2 .229 9 -7 1 0 40 44

2 .228 8 7 1 0 40 46

2 .227 12 -1 5 1 40 47

2 .214 10 0 4 2 40 73

2 .211 16 -1 -1 3 40 78

2 .208 3 4 4 1 40 84

2 .200 1 -2 0 3 40 99

2 .198 2 -2 -4 2 41 02

d(A) I hkJi 2e(°) o \ - 1.540598A

2. 196 8 -1 1 3 41. 07

2. 181 2 -3 5 0 41. 36

2. 179 2 3 5 0 41 40

2 161 1 -2 4 2 41 77

2 160 4 -6 0 2 41 79

2 152 2 1 1 3 41 95

2 141 2 2 -4 2 42 17

2 105 1 2 4 2 42 94

2 095 1 -3 -1 3 43 14

2 085 2 0 2 3 43 36

2 077 6 -2 -2 3 43 54

2 072 5 7 -1 1 43 65

2 068 2 -5 -3 2 43 74

2 067 8 7 1 1 43 76

2 053 4 -2 2 3 44 08

2 045 2 -5 3 2 44 24

2 044 2 3 5 1 44 27

2 039 2 -6 -2 2 44 40

2 025 2 -6 2 2 44 73

2 006 3 6 0 2 45 16

2 004 5 -4 -4 2 45 20

1 994 6 0 6 0 45 45

1 985 2 8 0 0 45 68

1 977 4 -4 4 2 45 87

1 970 1 -1 -3 3 46 04

1 962 2 -1 -5 2 46 23

1 954 3 5 -3 2 46 43

1 939 2 -1 3 3 46 82

1 938 2 1 -3 3 46 83

1 934 2 -2 6 0 46 93

1 933 3 2 6 0 46 96

1 932 4 5 3 2 46 99

1 928 2 -1 5 2 47 09

1 927 -7 -1 2 47 12

1 925 1 -6 4 1 47 17

1 921 -4 -2 3 47 28

1 909 1 6 -2 2 47 59

1 902 -4 2 3 47 77

1 895 6 2 2 47 96

1 872 \ -5 1 3 48 60

1 867 -5 -5 1 48 73

1 864 7 -3 1 48 81

1 851 -8 -2 1 49 19

1 824 2 5 -5 1 49 95

1 818 2 3 -5 2 50 14

1 811 2 4 -2 3 50 34

1 808 3 5 5 1 50 42

1 789 3 3 5 2 51 00

1 788 2 -2 -4 3 51 05

1 783 3 -4 6 0 51 20

102
BerylliLm Calcium Mar>ganese Aluminufli Iron Phosphate Hydroxide

Be4Ca2(Mn3.9iMg.04Ca.05)(Al.i3Fe.42Mn.i2)(P04)6(0H)4-6H2

Hydrate, Roshcl^erlte,

0 - (coHtiatied)

d(A) I 2e(») o \ - 1.540598A

1.782 1 3 3 3 51. 23

1.781 3 4 6 0 51. 26

1.777 1 8 2 1 51 36

1.777 2 0 4 3 51 37

1.769 9 -8 0 2 51 64

1.760 5 -6 -4 2 51 90

1.757 3 -2 4 3 52 00

1 . 753 3 5 -1 3 52 12 1.745 1 -9 1 0 52 38

1.745 1 5 1 3 52 38

1.745 1 9 1 0 52 40

1.742 5 -6 4 2 52 49

1.741 2 2 -4 3 52 51

1.729 6 0 -6 2 52 91

1.705 1 -5 -5 2 53 71

1.701 4 0 6 2 53 86

1.700 3 -8 -2 2 53 89

1.700 1 -1 7 0 53 90

1.699 1 1 7 0 53 92

1 .692 2 -8 2 2 54 17

1 .685 4 -4 -4 3 54 40

1 .680 12 0 0 4 54 58

1.676 3 6 -4 2 54 74

1.670 1 -2 0 4 54 95

1.660 2 -4 4 3 55 29

1 .658 4 -1 -7 1 55 37

1 .658 1 9 1 1 55 38

1.657 3 6 4 2 55 41 1.655 2 8 0 2 55 49

1.655 9 -8 4 0 55 49

1.653 8 8 4 0 55 56

1.645 2 -7 -1 3 55 84

1 . 644 3 -1 7 1 55 90

1.638 1 1 1 4 56 11 1.637 2 1 7 1 56 14

1.633 3 1 -5 3 56 30

1.627 1 -3 7 0 56 52

1.627 2 -8 4 1 56 53

1.621 1 -1 5 3 56 74

103
Calcium Borate Hydrate, Hexahydroborite , Ca[B(0H)4]2'2H20

Structure

Monoclinic, P2/a (13), Z = 2. The structure

was determined by Simonov et al. [1976], for

material from the Solongo deposits in the

Urals.

Atom positions

Calcium atoms were in special positions (3/4,

0, z) . All other atoms were in general

positions [ibid. ]

.

Lattice constants

Simonov et al. [1976]

a = 8.006(2) A

b = 8.012(2)

c = 6.649(2)

•y = 104.21(2)°

CD cell: a = 8.012 A, b = 6.649, c = 8.006,

P - 104.21° sp. gp. P2/c; a/b = 1.2050,

c/b = 1.2041

Volume o 413.4 A^

Density

(calculated) 1.878 g/cm^

Thermal parameters

Isotropic [Simonov et al., 1976]

Scattering factors

B°, Ca°, o~ [Cromer and Mann, 1968].

H° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 0.4656 X 10-3

I/I , (calculated) = 1.05 for reflection corundum

with hk£ = 010.

Additional pattern

1. PDF card 23-866 [Code and Kuka, 1970]

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24, 321.

Code, G. K. and Kuka, P. Ya . (1970). Russ. J. Inorg. Chem. 15, 603.

International Tables for X-ray Crystallography

III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Simonov, M. A., Yamanova , N. A., Kazanskaya,

E. v., Egorov - Tismenko, Yu. K. , and

Belov, N. V. (1976). Sov. Phys . Dokl. 21,

314.

Calculated Pattern (Peak heights)

d(A) hkJ^ 2e(°) o 1.540598A

7 76 100 0 1 0 11. 40

6 64 38 0 0 1 13. 32

5 046 12 0 1 1 17 56

4 576 13 -1 1 1 19 38

3 952 20 1 1 1 22 48

3 877 6 0 2 0+ 22 92

3 346 76 -1 2 1+ 26 62

3 173 14 2 1 0 28 10

3 056 4 0 1 2 29 20

2 855 7 -2 2 1+ 31 30

2 754 1 1 1 2 32 48

2 589 2 0 3 0 34 62

2 524 43 2 0 2 35 54

2 468 35 -3 1 1+ 36 38

2 413 13 0 3 1 37 24

2 295 23 2 1 2+ 39 22

2 216 2 0 0 3 40 68

2 167 7 1 3 1 41 64

2 131 3 0 1 3+ 42 38

2 092 1 -1 1 3 43 22

2 076 4 -3 1 2 43 56

2 042 1 0 3 2+ 44 32

2 021 2 1 1 3 44 82

1 971 16 -2 3 2 46 00

1 941 10 0 4 0 46 76

1 936 12 -4 2 0+ 46 88

1 924 11 -2 1 3+ 47 20

1 863 10 4 0 1+ 48 86

1 817 8 1 2 3+ 50 16

1 782 3 4 1 0 51 22

1 776 8 -4 3 0 51 42

1 722 3 4 1 1 53 16

1 .716 3 -4 3 1 53 34

1 .703 2 -1 3 3 53 80

1 683 1 3 0 3+ 54 48

1 .678 3 3 2 2+ 54 66

1 .674 4 -2 4 2+ 54 80

1 .662 3 0 0 4 55 22

1 .646 3 2 2 3 55 80

1 .625 2 0 1 4+ 56 58

1 .608 1 -1 1 4 57 26

1 .587 3 4 2 0 58 08

1 .571 1 4 1 2+ 58 72

1 .553 4 0 5 0+ 59 46

1 .544 2 2 4 1 59 86

1 .537 2 -4 4 1 60 14

1 .528 2 2 0 4+ 60 56

1 .4853 1 -4 1 3 62 48

1 .4709 1 1 2 4+ 63 16

1 .4676 1 -3 5 1 63 32

104
Calcium Borate Hydrate, Hexahydroborite, Ca[B(0H)4]2 •2H2O - (continued)

d(A) I hk£

\ - 2e(°) 01 .540598A

1.4618 2 2 3 3+ 63.60

1.4325 1 2 4 2 65.06

1.4286 2 -2 5 2+ 65.26

1 .4094 1 -1 3 4 66.26

Calculated Pattern (Integrated)

d(A) I hkJ^ 20(°) o \ - 1.540598A

7 77 1 nn 11 n\j 1 1 1 1 JO

6 65 38 0 0 1 13 31

5 051 13 0 1 1 17 54

4 JSRI0

1

14 _ 1 11

1 1 Q JO

^ J J 21 \ 99 46

3 883 3 0 2 0 22 88

3 881 2 2 0 0 22 90

3 872 3 -2 1 0 22 95

3 353 27 0 2 ;i 96 ju

3 351 16 2 0 ;^ 26 J 0

3 347 27 -1 2 I 26 61

3 346 24 -2 1 1 26 62

3 324 7 0 0 2 26 79

3 174 16 2 ;[ 0 28 OQ

3 056 4 0 I 2 9Q 20

2 865 3 2 31 1

Q

2 864 2 2 1 1 31 20

2 854 6 -2 2 1 31 32

2 754 2 1 1 2 32 48

2 589 3 0 3 0 34 62

2 525 46 2 0 2 J53J 2 523 6 -\ 2 2 J J 2 469 19 -1 3 1 36 35

2 468 25 -3 1 1 36 37

2 460 1 2 2 0 36 50

2 449 2 -2 3 0 36 67

2 413 15 0 3 1 37 24

2 411 2 3 0 1 37 27

2 298 2 -2 3 1 39 17

2 297 2 -3 2 1 39 18

2 296 3 1 2 2 39 20

2 296 22 2 1 2 39 21

2 290 3 -2 2 2 39 30

2 216 2 0 0 3 40 68

2 168 8 1 3 1 41 63

2 131 3 0 1 3 42 38

2 131 1 1 0 3 42 38

2 .091 1 -1 1 3 43 22

2 .076 5 -3 1 2 43 56

2 .043 1 0 3 2 44 31

0

J hkil 2e(°) 0 \ - 1.540598A

2 . 021 •5J \

1X XJ oZ 1.977 8 2 2 2 45 86

1 .972 16 -2 3 2 45 99

1.971 1 -3 2 2 (\(\ 1.942 10 0 4 0 7

1 .937 3 -2 4 0 HO oD

1 .936 6 -4 2 0 46 89

1 Q9S -3J 0 2

•3J 47 18

i . 7 ^J 2 2

•xJ 1.924 2 -1 2 3

A 7 z 1

1 . 924 u _o 11 J Z 1 1.917 \ -4 \ 47 40

1 . 866 4 2 3 \ 48 75

1 .866 3 3 2 1 Ho 7^^ / 0 1.864 2 0 4 1

Aft oZ

1 .863 6 4 0 \ ZlR oD

1 . 860 \ -2 4 \ 48 94

1.817 9 \ 2

-3J 50 16 1.815 5 -2 2

-3J ou^.n ZH 1.782 2 4 1 0 R

1

D i Z 1

1.776 10 -4 3 0 J i

1 . 722 3 4 1 1 53 16 1.716 2 -4 3 53 35

1 . 703 3 -1 3 3

^ RnOU

1.683 1 3 0 3 Ll

1 .678 2 3 2 2 0J 1.674 4 -2 4 2 54 80

1 .662 4 0 0 4 55 21

1 .646 4 2 2 3 7Q

1.625 2 0 1 4 OD JO"^R

1 .608 1 -1 1 4 ZD9A

1 .587 4 4 2 0 58 08

1 .571 1 4 2 58 73

1 . 555 2 -5 \ jy J? 1.553 4 0 5 0 J? to

1 .544 3 2 4 OJ

1 .537 1 -4 4 ]^ 60 14

1 .4854 1 -4 1 3 62 47 1.4726 1 1 2 4 63 08

1.4676 1 -3 5 1 63 32

1.4617 2 2 3 3 63 60

1.4326 1 2 4 2 65 06

1.4288 1 -2 5 2 65 25

1.4271 1 -4 4 2 65 34

1.4096 1 -1 3 4 66 25

105
Calcium Chromium Iron Titanium Oxide, Loveringite,

Ca.72RE.33(Y,Th,U,Pb),o5Til2.48Fe3.38Cr2.24Mg.92Zr.58A1.39V.2lMn,04038

Structure

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

senaite. The structure was refined by Gatehouse

et al. [1978] using rhorabohedral positions.

Those were used to calculate the powder pattern

which was transformed to the hexagonal setting

given here. The sample used for the structure

work came from the Jimberlana Intrusion near

Norseman, Western Australia.

Atom positions

M(0) in 1(a)

M(l) in 1(b)

M(2) in 2(c)

M(3) in 6(f)

M(A) in 6(f)

M(5) in 6(f)

6(f)

2(c)

.72 calcium +.23 RE (as .1284

lanthanum and .1016 cerium) +.017

lead +.014 yttrium +.011 uranium

+.006 thorium

.58 zirconium +.32 magnesium +.1 RE

(as .0285 hafnium, .0259 cerium,

.0245 neodymium and .0236 holmium)

partially vacant, with 1.23 iron

and 0.6 magnesium

partially vacant, with 2.24

chromium +2.19 iron +.86 titanium

+.21 vanadium

5.81 titanium and .19 aluminum

5.81 titanium and .19 aluminum

6 oxygen in each of 6 different

sites

2 oxygen

Electron microprobe analysis results gave weight

percents of the elements as oxides, and the unit

cell composition was normalized to 38 oxygen.

Distribution of the cations in sites M(0) to M(5) inclusive was guided by the results for

senaite and crichtonite which showed ordering

sequences based on the size of the cations

[Gatehouse et al., 1978]. The Mn was combined

with the Fe in sites M(2) and M(3).

Lattice constants

a = 10.337 A

c = 20.676

c/a 2.0002

(published values: a = 9.117(4) A, a = 69.07(1)° [Gatehouse et al., 1978])

Volume o 1913.4 A^

Density

(calculated) 4.415 g/cm^

Thermal parameters

Isotropic [Gatehouse et al. 1978]

Scattering factors

Al3+, Ce4+, Cr3+, Fe Mg2+ Nd 3+ Pb

3+, Hf4+, Ho3+, La3+,

2+ Th*+, Ti4+, U4+,

y5+^ Y3+, Zx'^^ [International Tables, 1974]

Ca2+ [Cromer and Mann, 1968]

The factors for cerium, lanthanum and zirconium

were corrected for dispersion [Cromer and Liberman, 1970]

Scale factors (integrated intensities)

V

= 0.06676 X 10-3

I/I , = 0.624, for reflection with corundum ' hexagonal hk£ = 024.

References

Cromer, D. R. and Mann, J. B. (1968). Acta

Crystallogr. A24, 321.

Cromer, D. T. and Liberman, D. (1970). J. Chem.

Phys. 53, 1891.

Gatehouse, B. M. , Grey, I. E., Campbell, I. H.

,

and Kelly, P. (1978). Amer. Mineral. 63, 28. International Tables for X-ray Crystallography , IV (1974). (The Kynoch Press, Birmingham,

Eng.) p. 99.

Calculated Pattern (Peak heights)

d(A) hk£ 2e(°) o 1.540598A

6 89 1 0 0 3 12.84

5 16 1 1 1 0 17.16

4 476 9 1 0 4 19.82

4 371 3 0 2 1 20.30

4 134 23 1 1 -3+ 21.48

3 751 13 0 1 5 23.70

3 443 3 0 0 6 25.86

3 383 75 0 2 4 26.32

3 339 7 2 1 1 26.68

3 216 5 1 2 2 27.72

3 038 71 2 0 5 29.38

2 984 31 3 0 0 29.92

2 866 100 1 1 -6+ 31.18

2 831 72 1 2 -4+ 31.58

2 807 12 1 0 7 31.86

2 738 31 0 3 3+ 32.68

2 618 40 1 2 5+ 34.22

2 585 9 2 2 0 34.68

2 465 53 3 1 -1 36.42

2 414 28 3 1 2+ 37.22

2 297 2 0 0 9 39.18

2 238 57 3 1 -4+ 40.26

2 128 59 3 1 5+ 42.44

2 099 5 1 1 -9+ 43.06

2 054 3 1 2 8+ 44.06

2 015 4 1 0 10+ 44.96

1 968 1 0 4 5 46.08

1 954 7 1 4 0+ 46.44

1 909 12 2 3 -4 47.60

1 901 16 3 1 -7 47.82

1 878 6 0 2 10+ 48.42

1 839 17 2 3 5 49.52

1 791 50 3 1 8 50.96

1 764 10 2 1 10 51.78

1 723 4 0 0 12 53.12

106
Calcium Chromium Iron Titanium Oxide, Loveringite,

Ca.72RE.33(Y,Th,U,Pb).05Tii2,48Fe3.38Cr2.24Mg.92Zr.58A1.39V.2iMn.04038 - (continued)

0 d(A) I A

- 20(°) o 1.540598A

1.700 25 1 4 6+ 53. 90

1.686 8 2 4 1+ 54. 36

1.643 11 5 0 5 55 92

1.635 4 1 1 -12+ 56 22

1 .608 10 4 2 -4+ 57 26

1.589 61 3 1 -10 58 00

1.566 9 4 2 5+ 58 94

1.541 10 3 3 -6+ 59 98

1.535 9 5 1 4+ 60 22

1 .519 2 4 0 10 60 96

1 .4987 28 3 1 11+ 61 86

1.4883 3 4 1 9+ 62 34

1.4717 1 5 0 8 63 12 1.4680 2 2 4 7+ 63 30

1.4573 6 6 0 3+ 63 82

1.4392 8 2 1 13+ 64 72

1.4336 61 2 5 0 65 00

1.4155 6 4 3 4 65 94

1 .4030 7 2 0 14+ 66 60

1.3865 6 4 3 -5+ 67 50

1.3782 2 3 3 -9+ 67 96

1.3690 10 0 6 6+ 68 48

1.3535 5 1 2 14+ 69 38

1.3393 6 3 1 -13+ 70 22

1.3317 5 1 1 -15 70 68

1.3236 2 5 2 -6+ 71 18 1.3200 2 6 1 -4 71 40

1.3172 2 3 4 -7+ 71 58

1.3093 2 2 4 10 72 08

1.2962 2 6 1 5+ 72 92

1.2923 3 1 4 12+ 73 .18

1.2694 2 1 3 -14+ 74 . 72 1.2574 1 2 4 -11+ 75 .56

1.2515 1 3 0 15+ 75 .98

1.2415 3 0 2 16+ 76 . 70

1.2390 6 6 2 1 76 .88 1.2325 2 6 2 -2 77 .36

1.2216 3 0 7 5+ 78 .18

1.2185 3 3 3 -12+ 78 .42

1 .2162 5 2 5 -9+ 78 .60

1.2097 3 4 4 6+ 79 .10 1.2072 6 1 2 -16+ 79 .30

1.1991 4 2 3 14+ 79 .94

1.1890 2 6 2 -5 80 .76 1.1861 2 7 1 0 81 .00

Calculated Pattern (Integrated)

d(A) I hk£ 20(°) o \ - 1.540598A

6. 80 1 0 0 3 12. 83

5 17 1 1 1 0 17 14

4 476 11 1 0 4 19 82

4 375 3 0 2 1 20 28

4 135 11 1 1 3 21 47

4 135 16 1 1 -3 21 47

4 108 9 2 0 2 21 62

3 754 16 0 1 5 23 68

3 446 2 0 0 6 25 83

3 384 100 0 2 4 26 32

3 339 6 2 1 1 26 67

3 216 6 1 2 2 27 72

3 037 97 2 0 5 29 38

2 984 40 3 0 0 29 92

2 867 56 1 1 6 31 17

2 867 80 1 1 -6 31 17

2 831 16 2 1 4 31 58

2 831 80 1 2 -4 31 58

2 805 8 1 0 7 31 88

2 738 22 3 0 3 32 68

2 738 20 0 3 3 32 68

2 619 47 1 2 5 34 21

2 619 10 2 1 -5 34 21

2 584 12 2 2 0 34 68

2 465 1 0 2 7 36 41

2 465 3 1 3 1 36 42

2 465 72 3 1 -1 36 42

2 420 12 2 2 3 37 12

2 420 11 2 2 -3 37 12

2 414 23 3 1 2 37 21

2 297 3 0 0 9 39 18

2 238 29 1 3 4 40 26

2 238 55 3 1 -4 40 26

2 225 2 2 1 7 40 51

2 225 2 1 2 -7 40 51

2 129 73 3 1 5 42 43

2 129 15 1 3 -5 42 43

2 099 3 1 1 9 43 05

2 099 4 1 1 -9 43 05

2 054 3 1 2 8 44 05

2 .054 1 2 1 -8 44 05

2 .015 3 1 0 10 44 96

2 .014 2 2 3 2 44 96

1 .968 1 0 4 5 46 08

1 .954 8 1 4 0 46 45

1 954 4 4 1 0 46 45

1 909 1 3 2 4 47 61

1 909 16 2 3 -4 47 61

1 901 20 3 1 -7 47 82

1 879 2 1 4 3 48 39

107
Calcium Chromium Iron Titanium Oxide, Loveringite,

Ca.7 2RE.33(Y,Th,U,Pb) .0 5Tii2 .48l'e3.38Cr2.24Mg.92Zr .58A1.39V,2iMn.04038 - (continued)

d(A) I hkSL 20(°) „ k - 1.540598A

1. 879 3 4 1 3 48. 39

1 . ft 70 z 1 J

Aft Ho . jy

1 . Oil cJ U z lU Aft Ho . HO

i . ft /.A 11 AU 1 1

1

AQHy

.

J i

I . ft Zj Z

cJ AQny

.

J 1

1. 791 1 1 3 -8 50. 96

1 . 7 0 1 /y i 1 o

QJ i R A yo

1 . 7Q /. / OH- i

/, r\U 1 K 1 J 1 . i /

J. . 7ft A 1i cJ

f\U_ 1i R 1 D i . 1 7 i / 1i 7 A A 1 5 Z 1

1 A 1 J 1 . / /

1 723 5 0 0 12 53 11

1I oy y

O

J) A i D Do Q 1 y i

1i oy y

1 ft io i D 'X D JQ 1 y i

1i AOoy Qy i / i A -AD J J

Q 1 y 1

1111 A 11 -AO Q

1

y 1

1 692 7 0 5 4 54 17

1 ^^ft(=^ L Z9 _7 JH JD

i DoD i o z 71 DH jD

1i DoD A Z

A 1i OH 7 J /

i

11

1i Z 1 J. Q 1 y i

1 643 17 5 0 5 55 92

11 D J J z111I 1

Z

DO Z J

11 D J J z111i - 1iZ9 JO 9"^ Z J

1

(=^nft DUo Ti J z9 -Ro ^7 Z9^J

11 DUO 0z

A A O / 9"^ ZJ

1 608 8 4 2 -4 57 25

1 DUO 1i

11c; _ -11 o / •4*4

1i joy =;ftQ 1111 -J 1i Au JO AOUU

1i Joy y 0 J1i - 1 0 JO no

1i Doy 11 0

11 _9Z JO AAuu

1 566 2 1 0 13 58 93

1 DDD 7/ A 9Z

C JO=;ft y H

1 DOD Z

A JORft QAyn

11 D o jy QRy o

11 Qy

oJ -D jy Qft y o

1 .535 3 1 5 -A 60 23

1i J JJ

QO

c

1 A fin 9"^ Z J

i . J ly O A nu 1iUA fin Qy AD

1I . A4yoo Q RA Z>V OJ i1 1 1

1

O 1 . oD

1i A Q ft

. 4y oD Z

11 J D

1

. RAoD

1 .4986 3 5 1 -5 61 .86

1 .4920 1 6 0 0 62 .17

1 .4882 1 4 1 9 62 .34

1 .4718 1 5 0 8 63 .12

1 .4680 2 2 4 7 63 .30

1 .4582 4 6 0 3 63 .77

1 .4571 2 3 2 10 63 .83

1 .4571 1 2 3 -10 63 .83

1 .4570 4 4 3 -2 63 .83

1 .4394 4 1 2 -13 64 .71

d(A) I hk£ 2e(°) o \ - 1.540598A

1. 4394 4 2 1 13 64. 71

1 . HJ JJ y o 9Z

CJ AU Dj . A 1 U i

1i . H J J JcJ

cJ

9ZAU 0J . ATU i

1 . H ID J

Qo H

qJ H A*; Oj , OA

i . A 1 99 H iZZ i 1

cJ _7 AADo . i 1

1. 4035 3 5 2 -3 66. 58

1 . AHUATRJJ QJ

CJ

9ZqJ AADO . JOft

1 . AHUZA9 RJ

cD

9ZAU1 AIH AA00

.

A'5 O J

1 . JODJ 1 QJ

/, H

r: J A7D / . jUA

i joOj 7 AH qJ

_ cJ A7 jU<; A

1 3783 1 3 3 -9 67 95

1 joyz Qy D

AU D Aft Do A7H-/

1i joy z 71 AU D f,D ARDo A7H /

1i JJ jD H

9Z

1i - 1 A AQoy q7J /

11

"X R JJ jD oJ i Z9 1 A AQoy ^7J /

1 3393 7 1 3 13 70 22

i J jy J Z9 qJ

1i 1 J 70/ u ZZ99

i J J ly 7 11

11 i J

7/ AU A7D /

1 J J ly J. 1 1 1

J

7 A/ U A7D /

11 JZ JJ i cJ9Z 0

7 1 1ioft

1 3199 1 6 1 -4 71 41

i J i / J

1i AH Jq 7 7

1

/ 1 i;7

1i J 1 / J i Jq AH 1 7 1 J /

1i juy J z9 9

£. AH i u 79 n7

1 Zy D J i AH A i J 79 0 1

1 2964 1 6 1 5 72 91

1 9Q9 zy zz9 Z9 I AH 1i Ro

11 zy9Q 9ZZ9 9Z 9z

AH - 1 9 7^^ 1 o

i 9ZDyAO TJ I qJ i

1 A 1

L

7"^

1 9AQ '5 zoy J i

11 qJ

_ 1 A

1

H

IL1 H

7'^

1 .2693 1 1 5 -10 74 73

1i . Zj iH i q AU J. J / J QQy y

11 9 R 1 A . ZJ IH 1 AU qJ 1

J

1 J QQ

1 9 A 1 A . ZH ID 9Z

AU 9Z iO 7A/ o AQ\jy

1 9A 1 A . ZHIH 9Z 7 Au

AH 7A

1 .2392 7 6 2 1 76 .87

i . Z9 JZD9 A 9i. D 9 _9 111 1 • JU

i 9 91ft . ZZ 1 o

cJ Au 7 J J o 1 7

i . Z

9 1iOZA9 i

c: J z9 Qy / o . 60

1 . Z ioZ 1i 9Z

cJ -Qy 7ft / o . AnDU

1 .2162 2 2 5 9 78 .60

1 .2162 2 5 2 -9 78 .60

1 .2099 2 4 4 6 79 .09

1 .2099 3 4 4 -6 79 .09

1 .2072 5 1 2 -16 79 .30

1 .2071 3 6 2 4 79 .31

1 .1990 3 2 3 14 79 .95

1 .1990 1 3 4 -10 79 .95

1 .1990 1 4 3 10 79 .95

1 . 1890 4 6 2 -5 80 .76

108
Calcium Hydrogen Phosphate Sulfate Hydrate, Ca2HP04S04-4H20

Structure

Monoclinic, Cc (9), Z = 4. The structure

was determined by Sakae et al. [1978].

Atom positions

4(a) 2 phosphorus(l) and 2 sulfur(l)

4(a) 2 phosphorus (2) and 2 sulfur (2)

Four hydrogen atoms were not located in the

structure determination. All other atoms are

in general positions 4(a) and the "x" and

"z" parameters were given to only 3 significant figures [ibid.].

Lattice constants

a = 5.721(5) A

b = 30.994(5)

c = 6.250(4)

p = 117.26(6)°

o (published values: a = 5.721(5) A,

b = 30.992(5), c = 6.250(4), p = 117.26(6)°

[Sakae et al. , 1978])

.

CD cell: a = 6.248(4) A, b = 30.994(5),

c = 5.721(5), p = 117.22(6)°, sp. gp. Aa(9);

a/b = 0.2016, c/b = 0.1846.

Volume o 985.15 A^

Density

(calculated) 2.321 g/cm^

Thermal parameters

Isotropic [Sakae et al., 1978]

Scattering factors

Zero ionization [International Tables, 1962]

Scale factor (integrated intensities)

Y = 0.3683 X 10~3

References

International Tables for X-ray Crystallography

III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Sakae, T. , Nagate, H. , and Sudo, T. (1978). Amer.

Mineral. 63, 520.

Calculated Pattern (Peak heights)

d(A) I hk£ 20(°) o k - 1.540598A

7

.

74 100 0 4 0 1

1

42

5 02 5 -1 1 1+ 17 66

4. 56 40 I 3 0+ 19 44

-5,J - 2 5 1 + 22 60

3 874 15 0 8 0 22 94

3 783 X 0 6 23 50

3 339 45 1 7 0+ 26 68

3 093 10 -1 1 2+ 28 84

2 976 15 -1 3 2+ 30 00

2 852 35 -1 9 1 + 31 34

2 812 10 -2 2 1 31 80

2 779 15 1 5 1+ 32 18

2 733 15 0 2 2 32 74

2 707 1 0 10 1 33 06

2 615 5 0 4 2 34 26

2 543 15 2 0 0+ 35 26

2 509 5 2 2 0+ 35 76

2 447 20 0 6 2 36 70

2 416 5 -2 4 2+ 37 18

2 308 5 -1 9 2+ 39 00

2 282 5 2 6 0+ 39 46

2 158 1 -1 13 1 + 41 82

2 126 5 2 8 0+ 42 48

2 102 10 -2 10 1 43 00

2 088 5 -1 11 2+ 43 30

2 068 5 0 10 2+ 43 74

2 031 5 -1 3 3+ 44 58

976 5 -2 2 3+ 45 88

\ 966 10 -2 10 2+ 46 14

\ Q'^6 0 16 0 46 88

1 .930 5 2 4 1+ 47 04

1 .892 5 0 12 2+ 48 06

1 .876 5 1 7 2+ 48 48

1 .849 1 -3 3 2+ 49 24

1 .829 1 0 16 1 49 82

1 .812 15 -2 12 2+ 50 32

1 .798 5 -3 5 1 + 50 72

1 .775 5 1 9 2+ 51 .44

1 .731 10 0 14 2+ 52 86

1 .716 5 -1 17 1 + 53 .34

1 669 5 -1 11 3+ 54 96

1 650 1 -3 9 1+ 55 66

1 646 1 0 18 1 55 82

1 635 1 -3 5 3+ 56 20

1 583 1 -3 7 3+ 58 22

1 573 1 -1 17 2+ 58 66

1 564 1 -1 13 3+ 59 02

1 554 1 -2 0 4+ 59 44

1 547 5 -2 2 4+ 59 74

1 541 5 -2 16 2+ 59 98

109
Calcium Hydrogen Phosphate Sulfate Hydrate, Ca2HP04S04-4H20 - (continued)

Calculated Pattern (Integrated)

d(A) I hkS. 2e(°) o A - 1.540598A

7 75 100 0 4 0 11 41

5 02 1 -1 1 1 17 65

5 02 1 1 1 0 17 66

4 56 20 -1 3 1 19 43

4 56 20 1 3 0 19 44

4 52 1 0 4 1 19 65

3 932 30 -1 5 1 22 59

3 932 30 1 5 0 22 60

3 874 15 0 8 0 22 94

3 783 1 0 6 1 23 50

3 340 25 -1 7 1 Zb r 1 0 1 3 339 25 1 7 0 26 67

3 094 5 -1 1 2

o o Zo 83

3 093 5 1 1 1 28 84

2 978 10 -1 3 2 29 98

2 977 10 1 3 1 29 99

z

o c o BoZ 20 -

1

9 1 31 34

ozo c o o5Z ZU 1 9 A

U 31 34

2 813 10 -2 2 1 31 79

2 780 10 -1 5 2 32 18

Z

7 70 1 f\ iu 1 r0 1 51. 1 Q

Z

7 Q A Id U Z Z

"7 O

/ Z Z

"7 A"? /Of 1 U

1 AiU 1 JO A "7 U / 2 615 10 0 4 2 34 26

2 545 5 -1 7 2 35 24

2 544 5 1 7 1 35 25

2

c / / OHM- 5 -2 0 2 35 ZD

2 543 5 2 0 0 35 27

2 510 5 -2 2 2 35 74

2 509 5 2 2 0 35 76

2 502 1 -2 b 1 35 o c 00

2 447 25 0 6 2 36 70

2 417 1 -2 4 2 37 17

2 416 1 2 4 0 37 18

2 308 5 -1 9 2 38 99

2 308 5 1 9 1 39 A A 00

2 282 1 -2 6 2 39 46

2 281 5 2 6 0 39 47

2 .159 1 -1 13 1 41 81

2 .159 1 1 13 0 41 81

2 126 5 -2 8 2 42 48

2 126 5 2 8 0 42 49

2 .102 10 -2 10 1 42 99

2 .088 1 -1 11 2 43 30

2 .088 1 1 11 1 43 30

2 .069 5 0 10 2 43 72

2 .031 5 -1 3 3 44 57

2 .031 5 1 3 2 44 58

1 .977 1 -2 2 3 45 86

1 .976 1 2 2 1 45 88

o

T

i 2e(°) 0 \ - 1.540598A

1.966 5 -2 10 2 46 13

1 .966 5 2 10 0 46 14 1.965 1 -1 5 3 46 16

i . yoH 1 1

rD Z 46 17 1.937 1 0 16 0 46 86

1.930 5 -2 4 3 4 / A /. U4

1.930 5 2 4 1 47 05

1.892 5 0 12 2 48 06

1 Q7 7 i i 7 oJ 48 47 1.876 1 -3 1 2 48 48

1.876 5 1 7 2 48 48

1.876 1 -3 1 1 48 49

1 .829 1 0 16 1 49 81

1I . CIO o i Z i u z1 9 iZ z 50 31 1.812 10 2 12 0 50 31

1.799 5 -3 5 2

C A DU / i 1.799 5 -3 5 1 50 72

1.775 5 -1 9 3 51 43

i • 1 ij CJ I Q Z 51 44

1.731 5 0 14 2 52 84

1.730 1 -3 7 2 JZ ft 7 1.730 1 -3 7 1 52 88

1 .716 1 -1 17 1 53 34

1 7 1 A 1 i

1 7 r\

\J 53 34

1.670 1 -2 14 2 54 94

1.670 1 2 14 0

Qy J 1.669 1 -1 11 3 54 97 1.669 1 1 11 2 54 98

i . oo u

11 o g 9 55 66

1.650 1 -3 9 1 55 67

1.645 1 0 18 1 55 85

1.584 1 -3 7 3 58 21 1.573 1 -1 17 2 58 65 1.573 1 1 17 1 58 66

1.547 5 -2 2 4 59 11

1.547 1 2 2 2 59 75 1.541 1 -2 16 2 59 98

1.541 1 2 16 0 59 99

110
Cannabidiol , C21H30O2

Synonym

1 . ( IR-trans ) -2- [ 3-Methyl-6- ( 1-methylethenyl )

2-cyclohexen-l-yl] -5-pentyl-l ,3-bene2enediol

CAS registry no. 13956-29-1

Structure

Monoclinic, P2i (4), Z = 4. The structure was refined by Jones et al. [1977].

Atom positions

All atoms were in general positions 2(a).

Sixty-eight hydrogen positions were not located.

Lattice constants

a - 10.618(4) A

b = 10.650(5)

c = 17.267(6)

P = 95.30(4)°

o (published values: a = 10.617(4) A,

b = 10.649(5), c = 17.266(6), p = 95.30(4)°

[Jones et al. , 1977])

CD cell: a = 17.267(6) A, b = 10.650(5),

c = 10.618(4), p = 95.30(4)°; sp . gp. P2i;

a/b = 1.6213; c/b = 0.9970

Volume o 1944.2 A^

Density

(calculated) 1.074 g/cm^ [Jones et al., 1977]

Thermal parameters

Isotropic. For hydrogen atoms, overall

B = 0.125. For other atoms, B. were estimated from U.. for individual atoms.

Scattering factors

Zero ionization [International Tables, 1962]

Scale factors (integrated intensities)

Y = 2.067 X 10-3

I/I J (calculated) = 0.668 for reflections corundum

with hk£ = Oil.

References

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Jones, P. G. , Falvello, L., Kennard, 0.,

Sheldrick, G. M. , and Mechoulam, R. (1977). Acta. Crystallogr. B33, 3211.

Calculated Pattern (Peak heights)

d(A) I hk£ 20(°) 0 \ - 1.540598A

17 . 18 4 u 0 1 5. 14

10.57 5 1 0 0 8 36

9.40 32 -

1

0 1 9 40

9.05 100 A

u 1 1 9 76

8 . 60 33 0 0 2 10 28

7.494 33 1 1 0 11 80

7.042 19 -

1

1 1 12 56

6.702 30 1 1 1+ 13 20

6.384 20 1 0 2 13 86

5.840 20 -1 1 2 15 16

5 . 727 4 U 0 3 15 46

5 . 474 3 i 1 2 16 18 5.323 5 \J 2 0 16 64

5.187 6 z 0 1 17 08

5 .081 34 0 2 1 17 44

4.924 10 2 0 1 18 00

4.701 28 -

1

1 3+ 18 86

4.662 22 -2 1 1 19 02

4.530 11 1 2 1+ 19 58

4. 471 5 2 1 1 19 84

4.296 20 z 1 2+ 20 66

4. 235 10 -

1

2 2 20 96

4.085 23 1 2 2 21 74

4.005 24 0z 1 2 22 18 3.987 26 0 1 4 22 28

3.901 15 u 2 3 22 78

3.860 3 i 0 4 23 02

3.841 3 -1 1 4 23 14

3.808 2 -z 1 3 23 34

3.736 7 -1 2 3+ 23 80

3.717 8 2 0 3+ 23 92

3.628 7 1 1 4 24 52

3.587 4 1 2 3 24 80

3.498 6 -/ 0 4+ 25 44

3.477 4 0 3 1 25 60

3.388 1 0 1 26 28

3.358 3 z 2 2+ 26 52

3.341 3 -J 1 1+ 26 66

3.321 3 -z 1 4+ 26 82

3.283 3 1 3 1 27 14

3 . 257 2 - i 2 4 27 36

3.232 4 J 1 1+ 27 58

3.213 5

0 -J 1 2+ 27 74

3. 160 2 3 0 2+ 28 22

3.123 2 1 2 4 28 56

3. 102 4 1 3 2 28 76

3.052 7

0 1 4+ 29 24

3.010 1 -3 1 3+ 29 .66

2.923 1 -2 2 4+ 30 .56

2.897 1 -2 1 5 30 84

111
Cannabidiol

,

C2 1H30O:'2 - (continued)

0 d(A) I 2e(°) 0 1.540598A

. 0 J y

iD1X 3 31 26

2 . 735 2 \ 2 5+ 79 2.717 1 3 2 2 0/. 2.677 2 2 1 5+ JO 2.662 \ 0 4 0

2 . 621 3 ]^ 1 6+ 34 18

2 -4 0 2 DD 2.582 3 1 4 0+ 79 2.562 2 -1 4 1+ no

^ . J 0J

Q ]^ 4+ JO JO

2 . 499 ]^ -3 3 1+ 35 90

2 . 452 \ 3 3 1+ jO D/l 2.445 1 -3 3 2+ JO 7 9 2.424 1 -4 1 3+ J / 2 .410 X \ 2 0 1 28

2 . 373 -\ 4 3+ 37 88

2 . 349 \ -3 3 3+ JO 28

2.277 1 -3 1 6 J y JS4H 2.235 1 3 3 3+ 40 JZ. 2.219 -1 2 7 40 62

2 . 214 2 -1 3 6 40 72

2. 147 1 1 2 7+ 42 06

2. 119 1 -2 2 7+ 42 64

2.088 1 -1 4 5+ 43 30

2.004 1 -4 1 6+ 45 22

1.997 1 0 5 3+ 45 38

1.971 1 -2 5 1+ 46 00

1.936 1 -2 3 7+ 46 88

1.748 1 5 3 2+ 52 28

Calculated Pattern (Integrated)

d(A) I hk£ 2e(°) o A - 1.540598A

17 19 3 0 0 1 5 14

10 57 5 1 0 0 8 36

9 40 29 -1 0 1 9 40

9 05 100 0 1 1 9 76

8 66 4 1 0 1 10 21

8 60 30 0 0 2 10 28

7 503 34 1 1 0 11 79

7 048 19 -1 1 1 12 55

6 717 21 1 1 1 13 17

6 689 14 0 1 2 13 23

6 387 20 1 0 2 13 85

5 846 20 -1 1 2 15 14

5 731 3 0 0 3 15 45

5 478 3 1 1 2 16 17

5 325 5 0 2 0 16 63

d(A) I hk£ 2e(°) o A - 1.540598A

5.189 5 -2 0 1 17.07

^ nR7 J J

ri z9 11

11 7/ . A9HZ

4 u

11 9 1 7 ^A

L Q97 1iU(\ 9 u

11

1 7 QQ

L 7"^^ *4 . / J J

A 9 11 U 1i

ft0 . 79/ z

4.706 14 -1 1 3 18.84

A 7m 1 9 _9Z u z9 io . OD

M- . ODD 1ioft _9Z

11

1lyQ . niu 1 H . D J J D 1 z9 11

1 Q 1 A

A S^A Q0

11 z9 1i

1i Qy - OD

4.527 3 0 2 2 19.59

A A7 1

c; z

11 X 1X Q7 . OH

AH . jZO 11 z9 f)U z9 ZU90 "^fl . J u A "^m 1 A _9z

11 z9 ZU . UH

4 . 298 7 0 Q 4 20 65

4.237 10 -1 2 2 20. 9S

4 . 090 21 2 2 21.71

A n7ft u _9z 0 QJ Z91X . 7R/ 0 A m n zz99 9z 1 z9 99ZZ . ISX J

^J . QRA y oD Z99J

11 4 ZZ99 . Z79Q

3.901 16 0 2 3 22.78

9 1

riu 4 9'^ 0"^ ZJ . U J 3 . 840 2 \ 4 23 . 15

3 . OUO 11 -9 1J. QJ 9^ '^4 Z J . JH

^ 71^9 J . / OZ -3 9 z9 AU

9'( 70

3.737 5 -1 2 3 23.79

CJ z9 u 99z 0 Q 1

. y I

J) . / ID z9 _9z z9 11 99ZO . Q9yd.

"5 A9 ft D . DZO 7 111i AH ZH . J 1 J . D ID 1 Z9 z9 11 9AZH- . AODU

3.587 3 1 2 3 24.80

"3 R9 A J . DZH z _9Z Z9 9Z

9'\ 9t\ ZO . ZO

J . J 1 i 0 z9 11 9 9RZO . 00

AQ 7 AH _9z u

A ZO9S . ASHO

9 A7 7 riu

•3 11 Z.O 9S . AODU

3.391 1 3 0 1 26.26

. jD J

11 _ 11 0 J 26 . 49

Z9 z9 z9 9z ZU9fi "19 . J z

1 u z9 A ZD9fi fi'^ . U J

'3 Q/i A J . j4U 1 _ 0

I

11 ZO9A ^i7 . \J 1

3.322 2 -2 1 4 26.81

3.285 2 1 3 1 27.13

3.257 1 -1 2 4 27.36

3.238 2 -2 2 3 27.53

3.231 2 3 1 1 27.58

3.215 4 -3 1 2 27.73

3.207 2 -1 1 5 27.80

3.194 1 2 0 4 27.91

3. 160 1 3 0 2 28.22

3.125 2 1 2 4 28.54

112
Cannabidiol, C2iH3o02 - (continued)

d(A) I hkS. 20(°) o A - 1.540598A

3. 103 4 1 3 2 28 75 3.059 6 2 1 4 29 17 3.051 3 1 1 5 29 25

3.049 1 2 2 3 29 27 3.029 1 3 1 2 29 46

2.923 1 -2 2 4 30 56

2.899 1 -2 1 5 30 82

2.865 2 1 3 3 31 19 2.860 2 3 2 1 31 24

2.858 1 -3 0 4 31 27

2.849 1 -3 2 2 31 38

2.733 1 1 2 5 32 74

2.718 1 3 2 2 32 93

2.679 2 2 1 5 33 42

2.662 1 0 4 0 33 63

2.631 1 0 4 1 34 05

2.623 1 -2 0 6 34 16 2.620 1 1 1 6 34 19 2.613 1 1 3 4 34 29

2.595 2 -4 0 2 34 54

2.582 3 1 4 0 34 72

2.562 2 -1 4 1 35 00

2.537 1 3 2 3 35 35

2.535 2 3 1 4 35 38

2.445 1 -3 3 2 36 73

2.424 1 -4 1 3 37 06

2.411 1 1 2

rD 37 27 2.374 1 -1 4 3 37 86

2.277 1 -3 1 6 39 54

2.220 1 -1 2 7 40 60

2.214 1 -1 3 6 40 72

2.120 1 -2 2 7 42 62

113
L-Cocaine Hydrochloride, Ci7H22ClN04

Synonyms

1 . L-3-Tropanylbenzoate-2-carboxylic acid

methyl ester hydrochloride

2. Cocaine muriate

CAS registry no. 53-21-4

Structure

Orthorhombic, P2i2i2i (19), Z = 4. The

structure was refined by Gabe and Barnes

[1963].

Atom positions

All atoms were in general positions 4(a). A position was not located for the hydrogen

associated with the chlorine in the hydrochloride .

Lattice constants

a = 7.633(1) A

b = 10.301(1)

c = 21.460(3)

o (published values: a = 7.633(1) A,

b = 10.300(1), c = 21.459(3) [Gabe and

Barnes, 1963])

CD cell: a = 10.301(1) A, b = 21.460(3),

c = 7.633(1); sp. gp. P2i2i2i; a/b = 0.4800,

c/b = 0.3557.

Volume o 1687.3 A^

Density

(calculated) 1.338 g/cm^

(measured) 1.342 g/cm^ [Gabe and Barnes, 1963]

Thermal parameters

Isotropic [Gabe and Barnes, 1963]

Scattering factors

Cr , C°, H°, N°, 0° [International Tables,

1962]

Scale factors (integrated intensities)

Y = 0.4587 X 10-3

I/I J (calculated) - 0.470 for reflection

corundum

with hkl = 002.

Additional patterns

1. PDF card 28-1609 [Owen et al., 1972]

References

Gabe, E. J. and Barnes, W. H. (1963). Acta

Crystallogr. 16, 796.

International Tables for X-ray Crystallography

III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Owen, J. T. R. , Sithiraks, R. , and Underwood,

F. A. (1972). J. Ass. Off. Anal. Chem. 55,

1171.

Calculated Pattern (Peak heights)

d(A) I hk£ 2G(°) o X - 1.540598A

10 72 100 0 0 2 8 24

9 28 53 0 1 1 9 52

7 43 20 0 1 2 11 90

7 19 30 1 0 1 12 30

6 206 3 1 0 2 14 26

6 129 8 1 1 0 14 44

5 878 83 0 1 3+ 15 06

5 323 35 1 1 2 16 64

5 218 8 1 0 3 16 98

5 145 24 0 2 0 17 22

5 007 9 0 2 1 17 70

4 756 64 0 1 4 18 64

4 648 55 1 1 3+ 19 08

4 388 25 1 0 4 20 22

4 267 32 1 2 0 20 80

4 184 20 1 2 1 21 22

4 037 21 1 1 4 22 00

3 966 32 1 2 2 22 40

3 815 3 2 0 0 23 30

3 739 6 1 0 5 23 78

3 714 5 0 2 4 23 94

3 666 10 1 2 3 24 26

3 579 38 2 1 0 24 86

3 515 38 1 1 5 25 32

3 394 18 2 1 2 26 24

3 339 17 1 2 4 26 68

3 297 3 0 2 5 27 02

3 269 6 0 3 2 27 26

3 239 15 1 0 6 27 52

3 200 5 2 1 3 27 86

3 129 13 1 3 0 28 50

3 089 41 1 1 6 28 88

3 066 17 2 2 0 29 10

3 028 15 1 2 5+ 29 48

3 006 13 1 3 2 29 70

2 976 12 2 1 4 30 00

2 947 14 2 2 2 30 30

2 868 1 1 3 3 31 16

2 819 5 2 2 3 31 72

2 741 9 1 2 6+ 32 64

2 704 2 1 3 4 33 10

2 681 3 0 3 5 33 40

2 662 3 2 2 4 33 64

2 635 1 0 2 7 34 00

2 5962 2 0 1 8 34 52

2 5532 7 0 4 1+ 35 12

2 5295 11 1 3 5+ 35 46

2 4901 7 1 2 7+ 36 04

2 4768 6 0 3 6+ 36 24

2 4558 2 1 1 8+ 36 56

114
L-Cocaine Hydrochloride, C17H22CINO4 - (continued)

d(A) I

A. - 20(°) 0 1.540598A

2.4238 1 1 4 1 37. 06

2.4063 2 3 1 2 37. 34

2.3553 1 1 3 6 38. 18

2.3283 9 2 1 7+ 38. 64

2.3088 6 1 4 3 38. 98

2.3053 6 2 3 4+ 39. 04

2.2707 3 1 2 8 39 66

2.2436 2 3 1 4 40. 16

2.2224 2 1 1 9+ 40. 56

2. 1904 9 2 0 8+ 41 18

2.1732 6 3 2 3 41 52

2.1682 6 2 2 7 41 62

2.1407 1 3 1 5 42 18 2.1349 1 2 4 0 42 30

2.0999 2 0 1 10+ 43 04

2.0733 1 3 0 6+ 43 62

2.0661 2 1 0 10 43 78

2.0439 3 3 3 0+ 44 28

2.0326 5 3 1 6+ 44 54

2.0188 4 2 2 8+ 44 86

1.9804 4 1 5 1+ 45 78

1.9618 7 2 3 7+ 46 24

1.9233 3 3 2 6+ 47 22

1.9172 4 0 1 11+ 47 38

1.9111 4 2 4 5+ 47 54

1.8968 2 1 3 9 47 92

1.8575 2 0 5 5+ 49 00

1.8455 4 3 3 5+ 49 34

1.8413 3 2 1 10 49 46

1.8330 2 2 4 6 49 70

1.8145 1 4 1 3+ 50 24

1.8045 3 1 4 8+ 50 54

1.7847 2 0 5 6+ 51 14 1.7750 2 3 3 6 51 44

1.7705 2 4 1 4+ 51 58

1.7572 2 2 5 3+ 52 .00

1.7540 2 3 4 3+ 52 .10

1.7379 1 2 0 11+ 52 .62

1.7132 3 2 1 11+ 53 .44

1.6973 1 4 2 4 53 .98

Calculated Pattern (Integrated)

d(A) I hkSL 20(°) 0 A - 1.540598A

10.73 100 0 0 2 8.23

9.29 54 0 1 1 9.52

7.43 20 0 1 2 11.90

7.19 31 1 0 1 12.30

6.220 2 1 0 2 14.23

115

d(A) I hk£ 20(°) o \ - 1.540598A

6.133 7 1 1 0 14. 43

5.897 50 1 1 1 15. 01

5.876 51 0 1 3 15 07

5.324 37 1 1 2 16 64

5.220 5 1 0 3 16. 97

5.150 25 0 2 0 17 20

5 .008 9 0 2 1 17 70

4.758 69 0 1 4 18 63

4.656 35 1 1 3 19 05

4.643 30 0 2 2 19 10

4.389 27 1 0 4 20 22

4.269 34 1 2 0 20 79

4.187 20 1 2 1 21 20

4.180 1 0 2 3 21 24

4.038 22 1 1 4 21 99

3.967 36 1 2 2 22 39

3.817 2 2 0 0 23 29

3.758 1 2 0 1 23 66

3.741 5 1 0 5 23 76

3.715 4 0 2 4 23 93

3.666 11 1 2 3 24 26

3.596 4 2 0 2 24 74

3.579 40 2 1 0 24 86

3.577 1 0 0 6 24 87

3.530 3 2 1 1 25 21

3.516 42 1 1 5 25 31

3.395 20 2 1 2 26 23

3.367 1 2 0 3 26 45

3.341 19 1 2 4 26 66

3.297 2 0 2 5 27 02

3.270 5 0 3 2 27 25

3.239 17 1 0 6 27 52

3.201 5 2 1 3 27 85

3. 131 14 1 3 0 28 48

3. 110 2 2 0 4 28 68

3.099 12 1 3 1 28 79

3.090 40 1 1 6 28 87

3.066 15 2 2 0 29 10 3.036 7 2 2 1 29 40

3.027 11 1 2 5 29 49

3.006 13 1 3 2 29 70

2.977 12 2 1 4 29 99

2.948 14 2 2 2 30 29

2.938 6 0 2 6 30 .40

2.869 1 1 3 3 31 .15

2.818 7 2 2 3 31 .72

2.749 4 2 1 5 32 .55 2.742 1 1 1 7 32 .63

2.742 8 1 2 6 32 .63

2.704 2 1 3 4 33 .10
L-Cocaine Hydrochloride, Ci7H22ClN04 - (continued)

d(A) I hkje 2e(°) o K - 1.540598A

2.681 3 0 3 5 33.39

2.662 3 2 2 4 33.64

2.634 1 0 2 7 34.00

2.5959 2 0 1 8 34.52

2.5752 1 0 4 0 34.81

2.5569 6 0 4 1 35 .07 2.5526 3 2 3 0 35.13

2.5347 1 2 3 1 35.38

2.5298 6 2 1 6 35.45

2.5297 7 1 3 5 35.46

2.4950 3 2 2 5 35.97

2.4902 5 1 2 7 36.04

2.4833 1 2 3 2 36. 14 2.4770 3 0 3 6 36.24

2.4757 2 3 0 2 36.26

2.4701 1 3 1 0 36.34

2.4577 1 1 1 8 36.53

2.4539 1 3 1 1 36.59

2.4245 1 1 4 1 37.05

2.4071 2 3 1 2 37.33

2.3560 1 1 3 6 38. 17 2.3348 2 3 1 3 38.53

2.3282 5 2 1 7 38.64

2.3280 5 2 2 6 38.65

2.3216 1 0 4 4 38. 76

2.3094 5 1 4 3 38.97

2.3050 3 2 3 4 39.05

2.2989 2 3 0 4 39.15

2.2714 4 1 2 8 39.65

2.2437 2 3 1 4 40.16

2.2224 2 1 1 9 40.56

2.2212 1 1 4 4 40.58

2.1946 6 2 0 8 41. 10 2.1939 1 2 3 5 41.11

2. 1906 5 1 3 7 41 . 17

2. 1887 1 3 0 5 41 .21 2.1733 6 3 2 3 41.52

2.1680 3 2 2 7 41.62

2. 1409 1 3 1 5 42.18

2. 1347 1 2 4 0 42.30

2. 1009 2 0 1 10 43.02

2.0733 1 3 0 6 43.62

2.0659 2 1 0 10 43.78

2.0443 2 3 3 0 44.27

2.0372 3 1 3 8 44.43

2.0351 2 3 3 1 44.48

2.0325 3 3 1 6 44.54

2.0190 4 2 2 8 44.86

2.0081 1 3 3 2 45. 11 1.9843 1 2 1 9 45.68

d(A) I hk2 20(0) o X - 1.540598A

1 .9809 1 0 2 10 45 77

1 .9805 2 1 5 1 45 78

1 .9797 2 0 5 3 45 80

1.9656 5 3 3 3 46 14 1.9616 6 2 3 7 46 24

1 . 9233 2 3 2 6 47 22

1 .9174 1 1 2 10 47 37

1 .9168 1 0 1 11 47 39

1.9163 1 1 5 3 47 40

1.9114 2 2 4 5 47 53

1 .8971 2 1 3 9 47 91

1 .8591 1 1 1 11 48 96

1 . 8573 1 0 5 5 49 01

1.8483 2 4 1 2 49 26

1.8456 3 3 3 5 49 34

1 . 8405 1 2 1 10 49 48

1 . 8331 2 2 4 6 49 70

1 .8171 1 3 1 8 50 16 1.8149 1 4 1 3 50 23

1.8050 3 1 4 8 50 52

1 . 8035 2 3 4 1 50 57

1.7894 1 4 2 0 51 GO

1 . 7852 1 0 5 6 51 12 1.7832 1 4 2 1 51 19 1.7748 1 3 3 6 51 45

1 .7711 1 4 1 4 51 56

1.7574 1 2 5 3 51 99

1.7547 2 3 4 3 52 08

1.7519 1 2 4 7 52 17 1.7129 2 2 1 11 53 45

1.6975 1 4 2 4 53 97

116
Codeine Hydrobromide Hydrate, Ci8H22Bf'N03'2H20

Synonyms

1 . 7 , 8-Didehydro-4 , 5-Gi-epoxy-3-methoxy-17-

methyl-morphlnan-6-a-ol hydrobromide hydrate

2. Methyl morphine hydrobromide hydrate

Structure

Orthorhombic, P2i2i2i (19), Z = 4 [Lindsey and

Barnes, 1955]. The structure was refined by

Kartha et al. [1962]. The final R was 0.126.

Intensities have been rounded to the nearer multiple of 10.

Atom positions

C, 0, and N atoms were all in general positions

4(a). The Br atom was represented by 2 isotropic half-atoms separated slightly along

"x". The H atom positions were not determined

[Kartha et al. 1962]

.

Lattice constants

a = 13.090(10) A

b = 20.826(15)

c = 6.808(5)

a/b = 0.6285

c/b = 0.3269

o (published values: a = 13.089(10) A,

b = 20.825(15), c = 6.808(5) [Kartha et al.])

Volume o 1856. A^

Density

(calculated) 1.490 g/ cnfi (measured) 1.489 [Lindsey and Barnes, 1955]

Thermal parameters

Isotropic [Kartha et al., 1962]

Scattering factors

Zero ionization [International Tables, 1962]

Scale factor (integrated intensities)

Y

= 0.4209 X 10~^

Additional pattern

1. PDF card 10-801 [Barnes and Lindsey, 1955]

References

Barnes, W. H. and Lindsey, J. M. (1955). Can.

J. Chem. 33, 5674.

International Tables for X-ray Crystallography

111 (1962). (The Kynoch Press, Birmingham,

Eng.) pp. 202, 211.

Kartha, G. , Ahmed, F. R. and Barnes, W. H. (1962). Acta Crystallogr. 15^, 326.

Lindsey, J. M. and Barnes, W. H. (1955). Acta

Crystallogr. 8, 227.

117

f

Calculated Pattern (Peak heights)

d(A) 1 hk£ 2e(°) o X - 1.540598A

10 39 20 0 2 0 8 50

8 14 20 1 2 0 10 86

6 47 10 0 1 1 13 68

6 24 20 2 1 0 14 18

6 13 20 1 3 0 14 44

6 04 50 1 0 1 14 66

5 79 40 1 1 1 15 28

5 70 50 0 2 1 15 54

5 22 90 1 2 1 + 16 98

4 83 30 1 4 0 18 34

4 72 60 2 0 1 18 80

4 60 10 2 1 1 19 28

4 55 10 1 3 1 19 48

4 27 1 3 1 0 20 78

4 13 10 0 4 1 21 48

4 02 10 3 2 0 22 08

3 942 100 1 4 1 22 54

3 904 20 2 3 1 22 76

3 616 20 3 1 1 24 60

3 551 1 0 5 1 25 06

3 496 30 2 4 1 25 46

3 466 10 3 2 1+ 25 68

3 427 10 1 5 1 25 98

3 404 10 0 0 2 26 16

3 358 40 0 1 2+ 26 52

3 271 10 4 0 0 27 24

3 234 10 0 2 2+ 27 56

3 140 20 1 2 2 28 40

3 123 40 2 5 1 + 28 56

3 056 1 0 3 2 29 20

3 002 20 3 4 1 + 29 74

2 976 10 1 3 2 30 00

2 951 1 4 0 1 30 26

2 919 10 4 1 1 30 60

2 901 10 2 2 2 30 80

2 848 10 0 4 2 31 38

2 795 20 2 6 1 32 00

2 769 30 2 3 2+ 32 30

2 714 20 4 3 1 + 32 98

2 684 1 3 0 2 33 36

2 668 10 1 7 1 33 56

2 635 1 0 5 2 34 00

2 598 20 3 2 2+ 34 50

2 566 1 4 4 1 34 94

2 553 1 1 8 0 35 12

2 517 1 2 7 1 + 35 64

2 504 1 3 3 2 35 84

2 457 1 3 7 0 36 54

2 445 1 2 5 2 36 72

2 430 10 0 6 2+ 36 96
Codeine Hydrobromide Hydrate, Ci8H22BrN03-2H20 - (continued)

O d(A) I hkS, 2e(°) o k

- 1.540598A

2 . 406 I 4 5 1 O "7 Q /.

2 . 379 10 5 2 1+ 37 78

2.359 1 4 0 2 38 12 2.343 10 4 1 2 38 38

2 . 304 1 5 3 1 39 06

2.278 1 2 6 2+ jy DZ 2.255 1 3 5 2 39 94

2.235 10 3 8 0 40 32

2.208 10 1 7 2+ 40 84

2 . 186 I

[ 2 3+ 41 26

2 . 156 I 0 3 3 H 1 OO

2 . 144 \ 2 0 3+ 42 12

2. 128 10 1 3 3+ 42 44

2. 123 10 3 6 2+ 42 54

2 . 108 1 5 5 1 42 86

2.094 1 4 7 1 2 . 077 10 6 0 1+ 43 54

2.048 1 2 3 3+ 44 18 2.044 1 1 8 2+ 44 28

2 . 038 1 5 2 2+ 44 42

2 . 004 1 3 3 zz

1 . 998 10 5 6 1 45 36

1.993 10 3 7 2+ 45 48

1.978 1 3 2 3 45 84

1 . 966 1 5 7 0 46 14

1 .951 1 4 6 2 jU

1 . 929 1 6 4 1+ 47 06

1.913 1 0 9 2 47 48

1.905 10 2 10 1+ 47 70

1 . 894 1 I 9 2 48 00

1 . 889 1 5 7 1 48 14 1.878 1 1 6 3+ 48 42

1 .874 1 1 11 0 48 54

1.869 1 3 8 2 48 68

1.858 10 5 5 2 49 00

1 .841 1 7 2 0 49 48

1.836 1 4 2 3+ 49 62

1.830 1 6 1 2 49 78

1.824 1 2 6 3 49 96

Calculated Pattern (Integrated)

d(A) I hkl 2e(°) o A - 1.540598A

10.41 20 0 2 0 8 48

8.15 20 1 2 0 10 85

6.55 1 2 0 0 13 52

6.47 10 0 1 1 13 67

6.24 20 2 1 0 14 17

o

T1 2e(°) o A - 1.540598A

6.13 10 1 3 0 14 43

6.04 50 1 0 1 14 65

5.80 40 1 1 1 15 26

f\U z0 1 15 54

5.22 70 1 2 1 16 96

5.21 30 0 4 0 17 02

4.84 30 1 4 0 18 32

4.76 20 2 3 0 18 62

/. 7 0 4 . /Z DU 0Z u

1i 18 79 4.60 1 2 1 1 19 27

4.56 10 1 3 1 19 47 4.30 1 2 2 1 20 65 4.27 1 3 1 0 20 78

u

/, 11 21 47 4.07 1 2 4 0 21 79

4.02 10 3 2 0 22 07

3.969 20 1 5 0 22 38

3.944 100 1 4 1 22 53 zu 0z

O 1i 22 77 3.618 20 3 1 1 24 59

3.553 1 0 5 1 25 04

3.514 1 2 5 0 25 33

3.496 30 2 4 1 25 46

11 n D u 25 64

3.464 10 3 2 1 25 69

3.429 1 1 5 1 25 96

3.404 10 0 0 2 26 16 3.359 40 0 1 2 26 51

lU i D u 26 55

3.344 10 3 4 0 26 63

3.273 10 4 0 0 27 23

3.254 1 1 1 2 27 39 3.247 1 3 3 1 27 45

o . Z jO 1 AU z 27 55 3.233 1 4 1 0 27 57

3.141 20 1 2 2 28 39 3.123 30 2 5 1 28 56

3.122 10 4 2 0 28 57

o . UjO 1 U J z0 29 20

3.009 10 1 6 1 29 66

3.002 10 3 4 1 29 74

2.989 1 2 1 2 29 87 2.976 10 1 3 2 30 00

2.960 1 4 3 0 30 17 2.949 1 4 0 1 30 28

2.920 10 4 1 1 30 59

2.900 10 2 2 2 30 80

2.849 10 0 4 2 31 37 2.838 1 4 2 1 31 50

2.796 30 2 6 1 31 98
Codeine Hydrobromide Hydrate, CigH22BrN03-2H20 - (continued)

d(A) I hkJi 20(°) o k - 1.540598A

2.784 1 1 4 2 32 13

£.111 1 [\ lU U JZ Zo

20 2 3 2 32 30

10 3 5 1 32 47 2.726 1 0 7 1 32 83

2.716 10 3 6 0 32 95

O "7 1 C lu o

i JZ Cl 7

9 / 2.708 10 2 7 0 33 05

2.684 1 3 0 2 33 36

2.669 1 1 7 1 33 55

2.662 3 1 2 33 64

Z . D JO U

CJ Z y y 2.612 2 4 2 34 30

2.599 10 3 2 2 34 48

2.598 10 5 1 0 34 50

2.584 1 5 2 34 69

/i . ODD i 'XL Q

2.553 1 1 8 0 35 12 2.539 1 5 2 0 35 32

2.523 1 3 6 1 35 55

2.517 1 2 7 1 35 65

/ . jU J J

0Z

tic; 2.458 J 3 7 0 36 52

2.445 1 2 5 2 36 73

2.430 1 0 6 2 36 96

2.427 5 1 1 37 01

z . / cD

1i JJ 2.391 I 1 8 1 37 59

2.389 1 1 6 2 37 61

2.386 1 3 4 2 37 68

2.381 4 6 0 37 75

0 "570 lU cD

oz 1 O 7 3 / 7 n/y

2.359 4 0 2 38 12 2.344 10 4 1 2 38 37

2.305 1 5 3 1 39 05

2.278 1 2 6 2 39 52

Z . ZDO cJ z jy y J 2.236 10 3 8 0 40 31

2.217 1 0 2 3 40 66

2.217 1 5 5 0 40 67

2.212 1 5 4 1 40 76

2.208 1 7 2 40 84

2.191 0 9 1 41 17 2.186 1 2 3 41 26

2.182 2 9 0 41 35

2.157 0 3 3 41 85

2.149 4 4 2 42 01

2.144 2 0 3 42 .11 2.133 10 2 1 3 42 .34

2.128 10 1 3 3 42 .44

O d(A) I 2e(°) o \ - 1.540598A

2.124 1 3 8 1 42 53

2.123 1 3 6 2 HZ K A OH

2.119 1 2 7 2 42 62

2.108 5 5 1 42 87

Z9 . inn 1 uu Z9 z

oJ 43 04

2.095 1 4 7 1 43 15 2.083 1 0 10 0 hZ

2.081 1 6 3 0 43 44

2.078 6 0 1 43 53

z. . \J / o 9 Qy

1i 43 53

2.075 1 5 0 2 43 58

2.067 1 6 1 1 7 c ID 2.065 1 5 1 2 43 80

2.057 1 10 0 43 99

Z . U03 i

/, OJ 44 04

2.053 1 4 5 2 44 08

2.049 1 2 3 3

1 7 2.044 1 3 9 0 44 27

2.043 1 8 2 44 31

e,u 9 i. 44 43

2.035 1 5 2 2 44 48

2.004 1 3 1 3

/ r; 9 1 Z

1

1.998 1 5 6 1 45 35

1.993 10 3 7 2 45 48

1 . 7 y u o

o 1i 45 54

1.983 1 2 4 3 45 73

1.977 1 3 2 3

A R Q7O / 1.965 1 5 7 0 46 15 1.951 4 6 2 46 51

46 95

1.930 1 6 4 1 47 06

1.914 1 0 9 2

A 7 1.906 1 2 5 3 47 67

1.905 10 2 10 1 47 69

i . O 7 4 i z 48 01

1.888 1 5 7 1 48 15 1.880 1 1 6 3 48 38

1.878 1 3 4 3 48 44

1.874 1 11 0 48 55

1.869 \ 3 8 2 48 69

1.857 10 5 5 2 49 00

1.841 7 2 0 49 48

1.836 4 2 3 49 62

1.830 6 1 2 49 80

1.824 2 6 3 49 96

119
Copper Arsenate (Trippkeite) , CUAS2O4

Structure

Tetragonal, P4mbc (135), Z - 4. The structure

was determined by Pertlik [1975].

Atom positions

[Pertlik, 1975]

4(d) 4 copper

8(g) 8 oxygen(l)

8(h) 8 oxygen(2)

8(h) 8 arsenic

Lattice constants

a = 8.592(4) A

c = 5.573(4) [ibid.]

a/c = 0.6486

Volume o 411.4

Density

(calculated) 4.478 g/cni^

Thermal parameters

Isotropic, in table 3 [Pertlik, 1975]

Scattering factors

Zero ionization [International Tables, 1962]

Scale factor (integrated intensities)

y = 1.112 X 10-2

I/I , (calculated) = 4.16 for reflection corundum

with hkJi - 211.

References

International Tables for X-ray Crystallography

III (1962). (The Kynoch Press, Birmingham,

Eng.) pp. 202, 204, 211.

Pertlik, F. (1975). Tschermak's Mineral.

Petrogr. Mitt. 22, 211.

Calculated Pattern (Peak heights)

d(A) I hkS. 20(°) o \ - 1.540598A

6. 07 67 1 1 0 14. 58

4. 30 15 2 0 0 20. 66

3. 841 8 2 1 0 23. 14

3. 401 3 2 0 1 26. 18

3 162 100 2 1 1 28. 20

3 038 48 2 2 0 29. 38

2 786 6 0 0 2 32. 10

2 717 34 3 1 0 32. 94

2 532 15 1 1 2 35 42

2 4416 1 3 1 1 36 78

2 3376 33 2 0 2 38 48

2 2554 14 2 1 2 39 94

2 1914 3 3 2 1 41 16

2 1475 1 4 0 0 42 04

2 0833 2 4 1 0 43 40

2 0536 2 2 2 2 44 06

2 0044 6 4 0 1 45 20

1 9514 30 4 1 1 46 50

1 9210 7 4 2 0 47 28

1 8159 3 4 2 1 50 20

1 8118 3 3 2 2 50 32

1 7185 1 4 3 0 53 26

1 7014 10 4 0 2 53 84

1 6721 11 2 1 3 54 80

1 6381 21 3 3 2 56 10

1 6128 1 5 1 1 57 06

1 5819 1 4 2 2 58 28

1 5336 1 5 2 1+ 60 30

1 5186 1 4 4 0 60 96

1 4734 8 5 3 0 63 04

1 4626 3 4 3 2 63 56

1 4420 12 5 1 2 64 .58

1 4321 4 6 0 0 65 08

1 4247 3 5 3 1 65 46

1 4124 4 6 1 0 66 10

1 .4053 2 4 0 3 66 .48

1 .3931 5 0 0 4 67 14

1 .3869 9 4 1 3 67 48

1 .3694 1 6 1 1 68 46

1 .3579 1 1 1 4 69 12

1 .3420 1 5 4 0 70 .06

1 .3337 2 4 4 2+ 70 .56

1 .3197 1 6 2 1 71 .42

1 .3046 2 5 4 1 72 .38

1 .3027 2 5 3 2 72 .50

1 .2665 3 2 2 4 74 .92

1 .2599 2 6 1 2 75 .38

1 .2398 4 3 1 4 76 .82

1 .2211 5 6 2 2 78 .22

1 .2151 2 7 1 0+ 78 .68

120
Copper Arsenate (Trippkei te) , CUAS2O4 - (continued)

0 d(A) I hk£

X

- 2e(°) 0 1.540598A

1 . 2090 2 5 2 79 16

1 . 1914 1 6 0 80 56

1 . 1546 2 7 2 1+ 83 70

1 . 1280 2 2 4+ 86 14 1.1137 2 5 5 2+ 87 52

T 1 AC T 0L / J 1 88 32

1 A 0 "T "7 -11 5

/, y u

1 . 0/92 11 t) 5 1 91 08

1.0705 2 2 1 5 92 04

1 riA^,A 1 . UDDO 11 0 11 u 92 58

1.0466 2 7 4 1+ 94 78

1.0458 2 7 3 2 94 88

1.0420 2 8 2 0 95 34

1.0233 1 6 5 2 97 66

Calculated Pattern (Integrated)

d(A) I hk£ 20(°) o A - 1.540598A

6 08 58 1 1 0 14 57

4 30 14 2 0 0 20 66

3 842 8 2 1 0 23 13

3 402 3 2 0 1 26 17

3 163 100 2 1 1 28 19

3 038 48 2 2 0 29 38

2 787 6 0 0 2 32 10

2 717 35 3 1 0 32 94

2 533 15 1 1 2 35 41

2 4422 1 3 1 1 36 77

2 3378 35 2 0 2 38 48

2 2558 15 2 1 2 39 93

2 1911 3 3 2 1 41 17

2 1480 1 4 0 0 42 03

2 0839 2 4 1 0 43 39

2 0534 2 2 2 2 44 06

2 0043 7 4 0 1 45 20

1 9519 34 4 1 1 46 49

1 9453 1 3 1 2 46 65

1 9212 7 4 2 0 47 27

1 8163 3 4 2 1 50 19

1 8110 2 3 2 2 50 34

1 7184 1 4 3 0 53 26

1 7012 11 4 0 2 53 85

1 6725 13 2 1 3 54 85

1 6382 24 3 3 2 56 10

1 6129 1 5 1 1 57 06

1 5817 2 4 2 2 58 29

1 5339 1 5 2 1 60 29

1 .5189 1 4 4 0 60 95

0

Ti QKJ6 2e(°) 0 X - 1.540598A

1 /, 7 "3 1; 1 f\ CJ

0D

A

U 63 04

1 A A R

1

1 q 9Z J 63 44

L . HDZO 0J A 0 9z 63 56

1 AAl Q 1 A 0 i 9z 64 58

1.4320 4 6 0 0 65 08

1 Zi9Af^ 0 Q 11 65 47

A u

11 AU 66 10

9 A u J 66 49

0

A

U

A

u 67 13

1.3869 1 6 0 1 67 48

i . joD

/

Q A 1i 0 67 / A 49

11 z9 Z9 67 61

1 . DO J 4. I 0

11 1 68 47

J- • 000\J 11

1111 A

/; A 69 11 1.3418 1 5 4 0 70 07

1i. . J'^'^SS 11 A 0 QJ 70 45

i . J J JD 9 A A z9 70 56

11 D11 71 41

z9 D 1 72 38

1.3026 2 5 3 2 72 51

L . Z.DDH A Z9 z9 A 74 93

1 9CLQQ 9Z D 1 9z 75 38

1 9*^0^ 1 . z

0

CL 1 A 76 83

1 9911 7 U z9 z9 78 22

1.2151 1 7 1 0 78 68

X . ^\Jy\J z9 A z9 79 16

1i DAu 80 56

1 1 AA 1 71 Z9 i 83 70

1 1 AA i

c: 0

0J0

0 83 71 1.1279 2 4 2 4 86 15

i . i i JO 9z

cJ

cJ

9z 87 51

1 1 OR ft 0 7 Q

1 88 31

11 . nR7A uo /

0

i J A 0 n A yu i /

1 *\J 1 yj 1± 0 J I 91 08

1.0705 2 2 1 5 92 04

1.0657 2 8 1 0 92 57

1.0467 1 7 4 1 94 77 1.0457 2 7 3 2 94 89

1.0419 2 8 2 0 95 34

1.0232 1 6 5 2 97 67

121
a-Dihydrophynocladene, Hartite (or Bombiccite) , C20H34

Synonyms

The name hartite was designated in 1841

and material called bombiccite was described

later. Because of uncertainty in the

chemistry, the two were not identified

as the same phase until 1955 [Pellizer,

1955]

.

Structure

Triclinic, PI (1), Z = 4. The structure was determined by Serantoni et al. [1978]. The

natural mineral used for the determination

was repeatedly dissolved and recrystallized

from benzene.

Atom positions

1(a) 80 carbon

Hydrogen positions were not specified.

Lattice constants

a = 11.39(7) A

b = 21.29(5)

c = 7.45(1)

a = 94.6(1)°

P = 101.8(2)

y = 81.5(1)

a/b = 0.5350

c/b = 0.3499

Volume o 1747. A^

Density

(calculated) 1.044 g/cm^

(measured) 1.08 [Serantoni et al., 1978]

Thermal parameters

Isotropic B. calculated from given in

Serantoni et al. [1978]

Scattering factors

C° [Cromer and Mann, 1968]

Scale factor (integrated intensities)

y = 3.162 X 10 '3

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24, 321.

Pellizer, R. (1955). Atti Accad. Naz. Lincei

CI. Sci. Fis. Mat. Natur. Rend. 19, 150.

Serantoni, E. F. , Krajewski, A., Mongiorgi, R.

,

Riva di Sanseverino, L. and Sheldrick, G. M. (1978). Acta Crystallogr. B34, 1311.

Calculated Pattern (Peak heights)

d(A) I hkS. 20(°) o k - 1.540598A

I 1 Oz 5 0 1 0 OAzo

10 0 c 35 0 z 0

00

/. A40

Q ly 3 1 z

A01 A10 0 A80

1

-77 -1 z 0 12 0 0 38

6 99 14 0 -1 1 12 66

D

/.A i i I1 Q 00JZ

D lb /.A "_ T1 1 i

1 /. 14 jo

D Uz r - 1 -z 1 14 ~i A/O

5

0 / 0J 0 z 1 15 lo

5 52 100 2 0 0 16 04

rD 3U i 1 1 lb Zb

c3 3 / H3 1 - 1 1 ib 3U

r3 Z3 y U U ib ob

cJ

1 ft 13 z z1

7

i /

1 AiU

5 01 9 1 4 0+ 17 70

yz

c3

0 -z i io A A uu

onoy 03

-11 -z 1 + 1 0 io in

/. 5 -z z U ly iZ

/ 56 D -1 3 1 ly 4b

4 52 6 -1 4 0 19 64

/ 43 03 1 3 1+ OAzu 33 1 -z -30

1 0 A zu C A 3U

1 lo 03 0 if 1 Z

1

34

09 3 z

/. A0 Z 1

"7 0/Z

4 04 1 2 0 1 + 22 00

3 91 3 2 -

1

1 22 72

3

0 n L -z 1 + 0 0 zz ft/.

3 78 1 1 -4 1 + Z3 34

3 75 1 -2 3 1 0 0 Z3 7 0

/ Z

3 68 2 2 -2 1 + 24 16

3 61 1 2 3 1 + z^ £ / D4

3 58 2 -2 0+ z4 0 0 00

3 55 1 -3 1 0

0 c Z3 AOUo

3

/ 0 z 1

rD

Au Z3 bU

3 39 1 0 2 2+ 26 30

3 37 1 1 5 1 + ZD /.A 4U

3 3d 1 -z 0 z ZD j4

3 33 2 -3 2 0+ 0 A ZD 78

3 22 1 3 4 0+ 27 08

3 16 2 -1 -4 2+ 0 0 Z8 0 0 ZZ

3 13 1 -1 3 2+ 28 48

3 06 4 3 1 1 29 14

3 01 2 -2 -4 2+ 29 68

2 98 1 3 -1 1 29 92

2 92 1 0 4 2+ 30 56

2 88 3 -1 4 2+ 30 98

2 76 2 4 0 0+ 32 38

2 72 1 -4 -3 1+ 32 88

2 64 1 1 8 0 33 96

2 60 1 -2 -6 2 34 50

122
Of-Dihydrophyllocladene , Hartite (or Bombiccite) , C20H34 - (continued)

0 d(A) I k - 20(°) 0 1.540598A

2.54 1 3 -4 1 35 26

2.426 1 4 0 1+ 37 02

2.387 4 -1 1+ 37 66

2.353 -4 -4 2+ 38 22

2.301 -1 -9 1+ 39 12

2.281 -2 6 2+ 39 48

2.259 \ 0 -9 1+ 39 88

2 . 214 -1 -5 3+ 40 72

2.200 -2 3 3+ 41 00

2.162 -4 -6 2+ 41 74

2.119 1 1 10 0+ 42 64

2.091 2 -3 -5 3+ 43 24

Calculated Pattern (Integrated)

d(A) I hkS. lec) o k - 1.540598A

21 03 5 0 1 0 4 20

10 51 35 0 2 0 8 40

8 19 3 1 2 0 10 80

7 15 6 -1 2 0 12 37

6 99 14 0 -1 1 12 65

6 77 1 0 1 1 13 06

6 65 45 -1 -1 1 13 30

6 17 45 -1 1 1 14 35

6 14 2 0 -2 1 14 42

6 02 3 -1 -2 1 14 70

5 85 2 0 2 1 15 14

5 60 5 1 0 1 15 82

5 53 5 2 1 0 16 02

5 52 100 2 0 0 16 03

5 45 45 1 1 1 16 25

5 37 45 1 -1 1 16 49

5 35 1 -1 2 1 16 55

5 26 6 0 4 0 16 85

5 20 2 -1 -3 1 17 05

5 19 6 2 2 0 17 08

5 19 2 0 -3 1 17 08

5 17 3 -2 1 0 17 12

5 02 5 1 4 0 17 67

5 00 5 1 2 1 17 72

4 93 4 -2 -1 1 17 99

4 88 1 -2 0 1 18 15

4 88 2 1 -2 1 18 15 4 65 1 2 3 0 19 05

4 64 5 -2 2 0 19 11

4 60 1 -2 1 1 19 26

0 d(A) I hkH 20(°) 0 k - 1.540598A

4.56 6 -1 3 1 19 44

4.52 6 -1 4 0 19 64

4.44 2 1 3 1 20 00

4.43 1 -1 -4 1 20 04

4.33 1 -2 -3 1 20 48

4. 16 3 0 4 1 21 33

4.09 3 2 4 0 21 69

4.08 1 -2 3 0 21 77 4.04 2 0 1 22 00

3.91 3 2 -1 1 22 70

3.89 1 -2 -4 1 22 85

3.78 1 1 -4 1 23 52

3.75 1 -2 3 1 23 73

3.68 2 -2 1 24 14

3.64 } 0 0 2 24 43

3.61 1 2 3 1 24 65

3.58 _ 0 4 0 24 88

3.55 1 -3 1 0 25 08

3.48 1 6 0 25 59

3.36 -2 0 2 26 53

3.34 1 -3 2 0 26 68

3.32 1 -2 -2 2 26 79

3.16 1 -1 -4 2 28 20

3.13 -1 3 2 28 45

3.08 I -2 2 2 28 93

3.06 3 1 1 29 14 3.05 1 3 0 1 29 21

3.01 1 -2 -4 2 29 64

2.98 3 -1 1 29 91

2.92 J 0 4 2 30 55

2.90 1 3 3 1 30 83

2.89 -1 4 2 30 97

2.76 1 -3 4 1 32 35

2.76 4 0 0 32 39

2.64 I 1 8 0 33 95

2.60 1 -2 -6 2 34 50

2.54 1 3 -4 1 35 26

2.387 -3 4 2 37 65

2.386 4 -1 1 37 66

2.317 4 -2 1 38 84

2.281 -2 6 2 39 47 2.214 -1 -5 3 40 71 2.200 -2 3 3 41 00

2.091 -3 -5 3 43 .24

123
(-)-Ephedrine Hydrochloride, CioHieClNO

Synonyms

1 . Biophedrin

2. Ephedral

3. Sanedrine

CAS registry no. 877-36-1

Structure

Monoclinic, P2i (4), Z = 2. The structure was determined by Phillips [1954]. Bergin [1971]

refined the structure using 3-dimensional data.

Atom positions

All atoms were in general positions 2(a)

[Bergin, 1971].

Lattice constants

Bergin [1971]

a = 12.671(3) A

b = 6.090(4)

c = 7.301(2)

p = 102.11(8)°

a/b

c/b

2.0806

1.1989

Volume o 550.9 a3

Density

(calculated) 1.216 g/cm^

Thermal parameters

Anisotropic [Bergin, 1971]

Scattering factors

Zero ionization [International Tables, 1962]

Scale factors (integrated intensities)

y - 0.6728 x 10"^

I/I , (calculated) = 0.962 for corundum

reflection with hkJi = Oil.

Additional patterns

1. PDF card 5-0263 [E. Lilly and Co.,

Indianapolis, IN]

2. PDF card 24-1735 [Institute of Physics,

University College, Cardiff, Wales]

References

Bergin, R. (1971). Acta Crystallogr. B27,

381.

International Tables for X-ray Crystallography

III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Phillips, D. C. (1954). Acta Crystallogr. 7,

159.

Calculated P;i I" .L u ^

1"^ p^ T"n .L LJ (Peak heights)

d(A) I 20(°) o A 1.540598A

12 . 37 9 1 U

A 7 1 Zl

7 . 13 17 0 0 1 1 z

.

6.84 45 -1 0 1 i z

.

Q/.

6. 19 4 2 U

AU 5.68 9 1 AU

11 15. 58

5.46 15 1 1 AU ID . zz99 4.629 100 0 1 1 1

D

4.544 21 -1 1 1

1 Q t;9 JZ

4.341 18 2

1I AU zu

.

4.130 25 3

AuAU 21. 50

3.976 4 -2 i I zz

.

3.952 4 -3 0 1 99ZZ . Ho 3.636 2 -1 0 2 9Zt ZM-

.

3.567 27 0

AV 9Z 24 Q4

3.488 10 2 i 1 25 52

3.417 35 3 i ZD UD 3.314 9 -3 1 1 ZO9A oo

3. 123 5 -1 1 2

9ZOfi DO 3.079 20 0 1 z Zu9ft y o 3.046 3 0 Z

A

u 29 30

2 . 980 18 -2 i z zy9Q y 0

2 . 957 6 1 2 0 zu9n

2 . 893 9 3 1 1 oo 2.868 13 1 1 z J i

1 f, 1 D 2.781 5 -1 z 1 32 16

2 . 754 9 -4 i •39 JZ H-o 2 . 733 3 2 2 0

"59 jZ 1

L

2.715 6 -3 1 2 ^Z9 y D 2.684 4 1 z 1 2.635 5 -2 Z

1i 34 00

2.577 2 2 i z J'* / o 2 . 477 4 2 2 1 jO 9AZ^

2.426 4 4 1 1 J / A9uz 2.413 5 -3 oz

T J. 1 + ^7 AH 2.396 1 -2 U

oo 37 50

2.379 4 0

AU

Q

-J J / / o 2.335 1 -1 2 2 JO JZ"^9

2 . 317 1 -5 1 1+ JO 0*4 2.295 1 5

11 A

U ZZ99 2.273 6 -2 oz Z 39 62

2 . 260 3 -1 1 Q 39 .86

2 . 252 2 1 0 3 40 .00 -2 1 3+ 40 .42 2.171 2 4 2 0 41 .56 2.148 3 -3 2 2 42 .02

2 . 134 3 -3 1 3 42 .32 2.129 3 4 0 2+ 42 .42 2.105 3 -6 0 1 42 .94

2.079 2 2 2 2 43 .50 2.009 1 4 1 2 45 .10

124
(-)-Ephedrine Hydrochloride, C loHieClNO - (continued)

d(A) I \

- 20(°) o 1.540598A

9 i u 45 22

11 . QQR yyO 9 A z9 45 36

1i -AO1i

/

{- 45 54

1.975 1 -6 0 2 45 90

1.955 2 6 1 0 46 40

1 QA7 11 1 Q

-J

1

J. 46 62

1 Q9Q 1 Z9 O U 47 08

1 QJ Z9 Zt9 + 47 52

1.901 1 -1 2 3 47 o o 82

1.881 A 6 0 1+ / o 36

1 . o / o

oJ nu Z9 J 48 48

1 . OHU 11

1

-L oJ 49 50

11 z9 J1i

/ n 1.821 2 3 3 0+ U6

1.810 1 1 2 3+ QQJO

1 . 744 2 _o X 4+ 42

1 u 0z. 11 52 84

1.721 2 4 0 3+ 53 18

1.713 2 0 1 4 53 46

1.696 1 -4 3 1+ 54 02

1.683 1 -6 1 3 54 46

1.652 1 1 1 4+ 55 58

1.578 1 -5 3 1 58 42

1.562 2 -2 2 4+ 59 10

Calculated Pattern (Integrated)

d(A) I hk£ 2e(°) o A - 1.540598A

12 39 8 1 0 0 7 13

7 14 15 0 0 1 12 39

6 84 43 -1 0 1 12 94

6 19 3 2 0 0 14 29

5 69 8 1 0 1 15 56

5 47 14 1 1 0 16 20

4 633 100 0 1 1 19 14

4 547 18 -1 1 1 19 50

4 343 18 2 1 0 20 43

4 158 8 1 1 1 21 35

4 130 24 3 0 0 21 50

3 979 3 -2 1 1 22 32

3 952 3 -3 0 1 22 48

3 639 1 -1 0 2 24 44

3 569 28 0 0 2 24 93

3 489 10 2 1 1 25 51

3 418 14 -2 0 2 26 05

3 418 23 3 1 0 26 05

3 315 9 -3 1 1 26 87

3 124 4 -1 1 2 28 55

d(A) I hk£ 20(°) o \ - 1.540598A

3 097 4 4 0 0 28.80

3 088 1 -4 0 1 28.89

9 nu11 z9 zo9R . Q7y /

•3 9 u z9 u zy90 "^l

. J i. z9 y 0 i 9n _9 11 0z 90 ot;

2 957 5 1 2 0 30.20

2 893 9 3 1 1 30.88

z9 1 Zi 11 I Z9 J 1 . XD

z9 / oz _ 11 z9 i. JZ » XD

z9 / D i A 11 AU JZ^9 A A . HU

2 754 7 -4 1 1 32.49

2 733 2 2 2 0 32.75

71 D

_o 1 z9 "19 jz Ofi . y D

0 UOJ/.t11 z9 1i 2 646 2 4 0 1 J J . OJ

2 635 5 -2 2 1 34.00

2 578 2 2 1 2 34.77

2 477 '-Til 4 z9 z9 11 JU * ZH

0

z. H- J J

11 1 0

.J JOl^i . Q1y 1 A97 /. A 11 J. ^7 ni

2 413 1 -4 1 2 37.23

2 412 5 -3 2 1 37.25

9 1

J. _9Z U

'57 R

1

0 AH nu

9 "57 7ft 0z. JOJ

11 _ 1X z9 z9 ^ft '%9 • jz

2 295 1 5 1 0 39.22

2 279 1 -3 0 3 39.51

z9 OIL Z / 4

z _9Z Z9 9Z jy•^0

. Al0 X Z9 ZDU 9 AA Z9 _ 11 1 0 10jy ftA

. 00

z9 ZD9^11

11 1 A 0J AAH\J . A9UZ

2 234 3 3 2 1 40.34

2 230 3 -2 1 3 40.42

9Z171 1 / i 9Z

A 9z U Hi , DO

9Z1 / Q _ Q "J 9Z9Z/. 9 Al hZ * U

1

Z9 9Z

_ 0J 1 0 A 9 Q

1

hZ . J 1

2 129 1 4 0 2 42.43

2 105 3 -6 0 1 42.93

Z9 A7Q u / y

9Z z9zA 9 <^ A

9z AAQ uuy A 1 9z

AC, AO

9Z

:

1 0J AU

A 9 9 HD , ZJ

11 QQ 7 A 9Z 1 Ac

1 989 -6 1 1 45.56

1 976 -6 0 2 45.89

1 955 6 1 0 46.40

1 946 -1 3 1 46.64

1 929 2 3 0 47.07

1 901 -1 2 3 47.81

1 883 2 -2 2 3 48.30

1 881 2 6 0 1 48.35

1 880 1 -6 1 2 48.39

125
(-)-Ephedn"ne Hydrochloride, CioHieClNO - (continued)

d(A) I 26(0) o A - 1.540598A

1.875 2 0 2 3 48 52

1.840 1 -5 1 3 49 49

1.832 1 2 3 1 49 72 1.825 1 -3 2 3 49 95

1 . 822 1 3 3 0 50 03

1 . 820 1 -5 2 2 50 07

1 .810 1 1 2 3 50 37

1 .745 1 -2 3 2 52 38

1.743 1 -2 1 4 52 45 1.731 1 -6 2 1 52 83

1.722 1 1 3 2 53 14

1 . 721 1 4 0 3 53 19 1.713 2 0 1 4 53 46

1.696 1 -4 3 1 54 02

1.684 2 -6 1 3 54 45

1.578 1 -5 3 1 58 43

1.564 1 -5 1 4 59 02

1.562 2 -2 2 4 59 10

126
Hal open' do! , C21 HzsCIFNOa

Synonyms

1. Haldol

2. Serenase

3. 4-(4-hydroxy-4-p-chlorphenylpiperidino)4'

f luorobutyrophenone

CAS registry no. 52-86-8

Structure

Monoclinic, P2i/c (14), Z = 4. The structure

was refined by Reed and Schaefer [1973].

Atom positions

All atoms were in general positions 4(e). The

"x" parameter for carbon(7) was used as 0.0838.

No hydrogen positions were listed in the ref- erence .

Lattice constants

a = 7.816(5) A

b = 8.996(6)

c = 28.346(20)

p = 106.34 °

o (published values: a = 7.816(5)A,

b = 8.995(6), c = 28.344(20),

P = 106.34(4)° [Reed and Schaefer, 1973])

CD cell: a = 27.202, b = 8.996, c = 7.816,

P = 90.33°, space group P2i/n; a/b = 3.0237,

c/b = 0.8688

Volume o 1912.6 A^

Density

(calculated) 1.305 g/cm^

(measured) 1.23 g/cm^ [Reed and

Schaefer, 1973]

Thermal parameters

Anisotropic [Reed and Schaefer, 1973]

Scattering factors

Zero ionization [International Tables, 1962]

Scale factor (integrated intensities)

Y = 1.271 X 10'3

I/I , (calculated) = 1.29 for reflection corundum_

with hkJi =115.

References

International Tables for X-ray Crystallography

III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Reed, L. L. and Schaefer, J. P. (1973). Acta

Crystallogr. B29, 1886.

Calculated Pattern (Peak heights)

d(A) I hk£ 2e(°) o \ - 1.540598A

8 53 2 0 1 1 10 36

7 49 10 1 0 0+ 11 80

6 79 1 0 0 4 13 02

6 38 3 0 1 3 13 86

5 93 19 -1 0 4+ 14 94

5 76 5 -1 1 2+ 15 36

5 41 1 1 1 + 16 36

4 946 2 -1 1 4+ 17 92

4 653 3 0 1 5 19 06

4 467 100 -1 1 5 19 86

4 044 1 0 1 6 21 96

3 897 13 -1 2 1 22 80

3 751 3 0 2 4+ 23 70

3 584 11 -1 2 4+ 24 82

3 464 1 2 1 0+ 25 70

3 396 7 -2 0 6+ 26 22

3 339 2 -2 1 5 26 68

3 177 6 -2 1 6 28 06

3 000 6 -2 1 7 29 76

2 986 5 2 1 3+ 29 90

2 951 2 -1 1 9+ 30 26

2 934 3 -2 2 3+ 30 44

2 881 3 2 2 0+ 31 02

2 808 4 -2 2 5+ 31 84

2 784 3 1 3 0+ 32 12

2 745 2 1 2 6+ 32 60

2 711 2 -2 2 6 33 02

2 641 1 -2 1 9 33 92

2 592 1 -2 2 7 + 34 58

2 508 1 0 2 9 35 78

2 491 1 -1 3 6+ 36 02

2 474 2 -1 1 11+ 36 28

2 464 3 -3 1 5+ 36 44

2 370 1 -2 3 1+ 37 94

2 354 1 -2 2 9+ 38 20

2 345 2 -2 3 4+ 38 36

2 248 1 -2 3 6+ 40 08

2 226 1 2 0 8+ 40 50

2 129 1 0 3 9 42 42

2 119 1 -1 1 13 42 64

2 113 1 1 1 11 + 42 76

2 103 1 -1 4 4+ 42 98

2 010 3 3 1 5+ 45 08

1 955 1 2 0 10+ 46 40

1 947 2 -3 3 5+ 46 62

1 .907 1 -2 4 5 47 66

1 .873 1 -2 3 11+ 48 58

127
Haloperidol, C21H23CIFNO2 - (continued)

Calculated Pattern (Integrated)

d(A) I hkA 2Q(°) „ X - 1.540598A

8.54 2 0 1 1 10. 35

7 .52 1 -1 0 2 11

.

75

7 .50 3 0 1 2 11 79

7.50 6 1 0 0 11 79

6.80 1 0 0 4 13 01

6 . 39 3 0 1 3 13 86

5 . 94 15 -

1

0

/ 14 91

5 . 90 5 1 0 2 15 00

5.90 9 -1 1 1 15 00

5.77 3 -1 1 2 15 34

5 . 76 2 1 1 0 15 37

C AO 3 . HZ 0 U 1 1* 10 33

R AO z

1i 1 3 lb QA34

5.40 3 1 1 1 16 39

4.955 1 -1 1 4 17 89

A n 0 c 1i1i z 1 / yb

. ODD z U i cJ UD

A C 0 A Z

r\U 0/:0 19 5 / 4.498 55 0 2 0 19 72 4.477 2 -1 0 6 19 81

A AAA iUU - 1 1 5

1 nly OA00

A n / 0 4 . Oho 1 0 1 b zl nA94

3 . 908 1 -z 0 2 22 74

3.899 13 -1 2 1 22 79

3.762 1 -2 0 4 23 63

3 . /5Z z 0 2 23 70

3 . 603 -1 1 7 24 69

3 . 585 9 -1 2 4 24 81

3.578 3 1 2 2 24 87

3.400 1 0 0 8 26 19

3 . 397 6 -2 0 6 26 21

3 . 386 2 -1 2 5 26 30

3 . 378 1 1 2 3 26 36

3.339 2 -2 1 5 26 67

3.178 6 -2 1 6 28 06

3. 165 2 1 2 4 28 18 3.000 7 -2 1 7 29 75 2.986 3 2 1 3 29 90

2 . 981 2 0 3 1 29 95

2.969 2 -2 0 8 30 08

2.941 1 0 2 7 30 37 2.934 2 -2 2 3 30 44

2.886 1 -2 2 4 30 96

2.880 2 2 2 0 31 02

2.813 2 1 0 8 31 78

2.809 2 -2 2 5 31 83

2.786 1 -1 3 2 32 .11 2.784 3 1 3 0 32 12 2.756 1 -1 2 8 32 .46 2.748 1 1 2 6 32 .56

0 (i(A) I hk£ 20(°) 0 A - 1.540598A

2.711 2 -2 2

/-0 33 02

0 A / 1 z . o4z 1 -z 1 9 33 91

2.598 1 -2 2 7 34 49

2.509 1 0 2 9 35 76

0 A "7 A Z . 4 / 4 z -

1

1 1 1 36 28

0 AAA Z . 4b4 z -3 1i

C3 36 44

2 . 369 1 -2 3 1 37 95

2.345 2 -2 3 4 38 36

2.248 1 -2 3 6 40 08

2 . 226 1 2 0

08 40 48

2 . 129 1 0 3 9 42 43

2.119 1 -1 1 13 42 63

i _ -I1 A A 42 97

2.010 2 3 1 5 45 07

2.007 1 1 4 4 45 13

1.956 1 2 0 10 46 39

1.948 1 -3 3 5 46 59

1.945 1 -2 4 3 46 67

1.907 1 -2 4 5 47 65

128
Imipramine Hydrochlori de, C19H25CIN2

Synonyms

1 . 5- (3-Dimethylaniinopropyl)-10 , 11-dihydro5H-dibenz [b , f ] azepine hydrochloride

2. Berkomine

3. Tofranil

4. Deprinol

Structure

Monoclinic, P2i (14), Z - 8. The structure

was refined by Post et al. [1975].

Atom positions

All atoms were in general positions 4(e).

Lattice constants

a = 11.304(3) A

b = 29.229(8)

c = 14.283(3)

p = 130.91(1)°

o (published values: a = 11.303(3) A,

b = 29.227(8), c = 14.282(3), P = 130.91(1)°

[Post et al. , 1975])

CD cell: a = 11.304(1), b = 29.229(8),

c = 10.969(3), P - 100.24(1)°; sp. gp. P2i/n;

a/b = 0.3867, c/b = 0.3753

Volume o 3566.5 A^

Density

(calculated) 1.180 g/cm^

(measured) 1.18 g/cm^ [Post et al., 1975]

Thermal parameters

For hydrogen atoms, overall isotropic B - 7.26,

o converted from U. = 0.092 A^ . For all other

ISO

atoms, isotropic B. were estimated from U.. for individual atoms.

Scattering factors

Zero ionization [International Tables, 1962]

Scale factors (integrated intensities)

Y = 0.2872 X

10""3 I/I , (calculated) = 0.285 for corundum

reflection with hkl = 060.

Additional pattern

1. PDF card 27-1765 [de Leenheer and

Heyndrickx, 1971]. The primary reference

indicates that the powder data are for the

HCl derivative; apparently the name and

formula on the card are in error.

References

International Tables for X-ray Crystallography

III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

de Leenheer, A. and Heyndrickx, A. (1971). J. Ass. Off. Anal. Chem. 54, 625.

Post, M. L., Kennard, 0. and Horn, A. S. (1975). Acta Crystallogr. B31, 1008.

Calculated Pattern (Peak heights)

d(A) I hk£ 2e(°) o A - 1.540598A

1 L 00 y) 9c. 0 10. 11 78 0 1 1 8 74

8 53 86 1 0 0 10. 36

8. 20 14 1 1 0 10 78

7 36 30 1 2 0+ 12 02

7 0 "5 Z J / /

[\

\j 05 i

1 0 IZ ZH

7 13 46 -1 0 2 12 40

6 932 13 -1 1 2 12 76

6 104 2 -1 4 1 14 50

5. 757 8 -1 3 2 15 38

CJ

/i 0 i A

U i J

5 460 97 -2 1 2 16 22

5 304 6 0 1 2 16 70

5 187 21 -2 2 2+ 17 08

5 018 71 -2 2 1 17 66

AH 0 / u 1 (\(\ AU 0Au 1 ft zu

4 721 7 0 3 2 18 78

4 609 10 1 3 1 19 24

4 562 11 -2 1 3 19 44

4 432 40 -2 4 2+ 20 02

<do / JO z U U+ OA Q A 4 172 35 -2 3 3 21 28

4 100 56 2 2 0+ 21 66

4 030 7 -2 5 2 22 04

3 942 10 -2 5 1 22 54

3

n A 7 y u /1 7

1 / 0z 3

A-l- u+ Zz 7 A

3 751 50 1 7 0 23 70

3 714 36 -3 0 2 23 94

3 684 39 2 4 0+ 24 14

3 666 39 -2 6 2 24 26

3 0 i J u 0 z+ dZ

3 567 53 -2 0 4 24 94

3 545 24 -2 1 4 25 10

3 466 54 -2 2 4+ 25 68

3 388 5 1 3 2 26 28

J Jv i D ZD fin

3 290 10 -2 7 1 + 27 08

3 250 30 -1 8 2+ 27 42

3 207 27 -2 4 4 27 80

3 164 10 -3 3 1 28 18

3 129 10 -3 5 3+ 28 50

3 089 5 -1 3 4 28 88

3 074 6 1 5 2+ 29 02

3 054 9 -2 8 2 29 22

3 028 5 0 8 2 29 48

2 .974 5 -1 4 4 30 02

2 .955 8 -1 9 2+ 30 22

2 .923 4 0 10 0 30 56

2 .904 3 -3 5 1+ 30 76

2 .895 3 -3 5 4+ 30 86
Imipramine Hydrochloride, C^g H25C1N2 - (continued)

d(A) I hkSl 2e(°) o A - 1.540598A

oz ODD rD Z

QO

O "5 1 J 1

1 ft io

2 847 7 3 0 0+ 31 40

2 826 4 -1 10 1 31 64

2 819 5 -3 1 5 31 72

2 776 7 2 8 0+ 32 22

Z / J 1 1 z

-/, z jZ 7 A

2 727 12 0 7 3+ 32 82

2 704 11 -4 3 3+ 33 10

2 699 11 0 0 4 33 16

2 673 3 -4 3 4 33 50

0Z iZ u0z HT/i + 7/ AD 2 630 5 -4 2 2 34 06

2 617 5 2 0 2+ 34 24

2 602 8 -3 7 4+ 34 44

2 579 4 0 11 1+ 34 76

R 9 D DZ O

1 i u

1 J. It 3 J

1 A 2 548 3 -3 5 5 35 20

2 531 5 0 4 4+ 35 44

2 512 2 -4 5 4 35 72

2 498 2 -4 3 5 35 92

Z

/. Q 1 0z i 1 1 Z DO uz

2 478 1 1 5 3 36 22

2 458 2 3 6 0 36 52

2 431 3 -4 5 2+ 36 94

2 411 2 1 9 2+ 37 26

oZQ 7 n Qo -z i i 1 + Q "7 7 Q /o 2 360 6 0 6 4 38 10

2 354 6 3 7 0 38 20

2 345 4 -4 6 2 38 36

2 325 4 3 3 1+ 38 70

z

o r\ A -

1

y jy

2 296 4 -4 4 1 39 20

2 283 2 -4 6 5+ 39 44

2 274 2 1 10 2+ 39 60

2 261 3 -5 0 4+ 39 84

Z Z4 / QO u+ ^ r\ lU

2 233 3 -5 2 4+ 40 36

2 215 4 3 5 1+ 40 70

2 203 6 -1 13 1+ 40 94

2 175 4 -5 2 3+ 41 48

2 170 4 1 2 4+ 41 58

2 158 2 -4 8 2+ 41 82

2 135 6 4 0 0+ 42 30

2 121 6 -2 9 5+ 42 60

2 107 3 -5 0 6+ 42 88

2 084 7 -2 13 2+ 43 38

2 079 6 -3 11 4+ 43 50

2 072 5 -2 13 1 43 64

2 059 3 -5 1 2 43 94

2 050 4 -5 6 4+ 44 14

o

Ti k

2e(°) o

- 1.540598A

2.044 4 -5 2 2

/ / ZO

2.039 3 2 9 2+ 44 40

2.021 4 -4 9 5+ 44 80

z . U 1

J

-A 0z7 + 45 00

1.999 2 1 6 4+ 45 32

1.987 2 3 3 2+ 45 62

1.955 3 4 6 0+ 46 40

1.945 3 -5 7 3+ 46 66

1.938 3 -3 11 5+ 46 84

1.922 3 -3 13 2+ 47 26

1.918 4 0 15 1+ 47 36

1.907 3 0 13 3+ 47 64

1.902 2 -2 14 3+ 47 78

1.898 2 -1 14 3 47 88

Calculated Pattern (Integrated)

d(A) I hk£ 20(°) o k - 1.540598A

14 61 7 0 2 0 6 04

10 40 3 -1 1 1 8 50

10 13 73 0 1 1 8 73

8 54 81 1 0 0 10 35

8 20 12 1 1 0 10 78

7 38 19 1 2 0 11 99

7 33 10 -1 3 1 12 07

7 23 66 0 3 1 12 23

7 14 34 -1 0 2 12 39

6 934 10 -1 1 2 12 76

6 107 1 -1 4 1 14 49

5 758 7 -1 3 2 15 38

5 553 40 1 4 0 15 95

5 464 93 -2 1 2 16 21

5 397 6 0 0 2 16 41

5 307 2 0 1 2 16 69

5 198 15 -2 2 2 17 04

5 175 8 -1 5 1 17 12

5 140 2 0 5 1 17 24

5 106 4 -1 4 2 17 35

5 063 13 0 2 2 17 50

5 021 67 -2 2 1 17 65

4 872 100 0 6 0 18 20

4 824 5 1 5 0 18 38

4 721 5 0 3 2 18 78

4 612 8 1 3 1 19 23

4 564 9 -2 1 3 19 43

4 523 1 -1 5 2 19 61

4 494 5 -1 1 3 19 74

4 462 25 -1 6 1 19 88

130
Imipramine Hydrochloride,

d(A) I hkl 2e(°) o X - 1.540598A

4 440 20 0 6 1 19 98

4 426 21 -2 4 2 20 05

4 406 2 -2 2 3 20 14

4 315 9 -2 4 1 20 57

4 271 44 2 0 0 20 78

4 256 20 1 4 1 20 86

4 232 15 1 6 0 20 98

4 227 6 2 1 0 21 00

4 175 32 -2 3 3 21 26

4 121 23 -1 3 3 21 54

4 100 49 2 2 0 21 66

4 029 4 -2 5 2 22 04

3 945 7 -2 5 1 22 52

3 912 13 2 3 0 22 71

3 909 1 -1 7 1 22 73

3 900 2 1 5 1 22 78

3 894 4 0 7 1 22 82

3 751 50 1 7 0 23 70

3 716 30 -3 0 2 23 93

3 688 15 2 4 0 24 11

3 686 14 -3 1 2 24 12

3 678 5 -3 1 3 24 18

3 665 30 -2 6 2 24 27

3 625 5 -2 5 3 24 54

3 616 14 0 6 2 24 60

3 604 6 -1 7 2 24 68

3 601 2 -2 6 1 24 70

3 594 1 -3 2 3 24 75

3 590 5 -1 5 3 24 78

3 590 2 1 1 2 24 78

3 569 51 -2 0 4 24 93

3 543 16 -2 1 4 25 12

3 511 1 1 2 2 25 35

3 471 9 -1 8 1 25 64

3 467 32 -2 2 4 25 67

3 465 13 -3 3 3 25 69

3 461 8 0 8 1 25 72

3 449 1 2 5 0 25 81

3 391 4 1 3 2 26 26

3 375 1 0 3 3 26 38

3 339 10 -2 7 2 26 67

3 330 3 -3 0 4 26 75

3 325 6 -3 1 1 26 79

3 325 20 -1 6 3 26 79

3 308 3 -3 1 4 26 93

3 307 1 -3 4 3 26 94

3 291 5 -2 7 1 27 07

3 280 2 2 1 1 27 17

3 262 3 -3 2 1 27 32

3 258 8 -1 0 4 27 35

19H25CIN2 - (continued)

d(A) I hk£ 2e(°) o A - 1.540598A

3 252 14 -1 8 2 27 40

3 246 12 -3 2 4 27 45

3 212 3 2 6 0 27 75

3 207 24 -2 4 4 27 80

3 180 1 -1 2 4 28 04

3 165 9 -3 3 1 28 17

3 136 3 -3 5 2 28 44

3 131 6 -3 5 3 28 48

3 126 1 2 3 1 28 53

3 118 3 -1 9 1 28 61

3 110 2 0 9 1 28 68

3 098 1 -2 7 3 28 79

3 090 2 -1 3 4 28 87

3 076 1 - J 7 3 29 01

3 076 4 1 5 2 29 01

3 064 1 0 5 3 29 12

3 054 8 -2 8 2 29 22

3 043 2 -3 4 1 29 33

3 030 1 -3 4 4 29 46

3 026 2 0 8 2 29 50

3 017 1 -2 8 1 29 59

2 976 5 -1 4 4 30 01

2 956 5 -1 9 2 30 21

2 954 3 -3 6 2 30 23

2 923 4 0 10 0 30 56

2 904 2 -3 5 1 30 76

2 894 1 0 6 3 30 87

2 893 1 -3 5 4 30 88

2 866 4 -2 8 3 31 18

2 848 4 3 0 0 31 39

2 846 3 -1 5 4 31 41

2 834 1 3 1 0 31 54

2 827 2 -1 10 1 31 62

2 817 3 -3 1 5 31 74

2 795 2 3 2 0 31 99

2 779 1 -3 2 5 32 19

2 776 2 2 8 0 32 21

2 776 2 -3 7 2 32 22

2 776 1 -2 9 1 32 22

2 752 1 -2 2 5 32 51

2 749 1 -3 6 4 32 55

2 734 4 1 7 2 32 73

2 732 6 -4 2 4 32 75

2 726 4 0 7 3 32 83

2 718 2 -3 3 5 32 93

2 713 1 -2 7 4 32 99

2 706 6 -4 3 3 33 08

2 705 2 -1 10 2 33 09

2 699 6 0 0 4 33 17

2 674 1 -4 3 4 33 48

131
Imipramine Hydrochloride, Ci9H25C1N2 - (continued)

d(A) I hk£ 2e(°) o \ - 1.540598A

2.657 4 -2 9 3 33. 70

2.654 9 0 2 4 33 75 2.653 1 3 4 0 33 75 2.639 1 -3 4 5 33 94

9 fi'^Ci Z. . D jVJ QJ -A 9 9 V 1

2.618 3 2 0 2 34 23

2.617 1 -2 4 5 34 24

2.603 3 -3 7 4 34 42

2.602 2 -3 8 3 34 43

Z . OU 1

11€\U

OJ

'XL HO

2.599 2 -4 4 4 34 48

2.580 2 0 11 1 34 74

2.577 1 2 2 2 34 79 2.552 1 1 10 1 35 14

2 . 547 1

c; J 90

2.537 2 1 11 0 35 35

2.531 3 0 4 4 35 43

2.527 1 -2 5 5 35 50

2.511 2 -4 5 4 35 73

Z . H ^ O

1 -U -3 CLJ Q 9

2.490 1 -1 11 2 36 04

2.478 1 1 5 3 36 22

2.458 1 3 6 0 36 52

2.438 1 -4 6 3 36 83

2 . 431 2 -4 2

2.416 1 1 9 2 37 18 2.411 1 0 9 3 37 27 2.386 2 1 6 3 37 67

2.384 1 -1 4 5 37 71

2 . 379 -2 \ \ ^7J 1 78/ o

2.361 6 0 6 4 38 09

2.353 3 3 7 0 38 22

2.344 2 -4 6 2 38 38

2.325 2 -3 9 4 38 70

z . J ^ J

9 Q 1 JO 7n

2.315 1 2 9 1 38 87

2.311 1 -3 3 6 38 93

2.306 1 2 6 2 39 03

2.300 2 -1 9 4 39 13 2.296 1 -4 4 1 39 21

2.283 1 -4 6 5 39 44

2.273 1 1 10 2 39 61

2.262 1 -3 4 6 39 81

2.260 2 -5 0 4 39 86

2.248 1 -4 3 6 40 08

2.246 1 3 8 0 40 11 2.233 2 -5 2 4 40 .35 2.215 2 3 5 1 40 .70 2.204 4 -1 13 1 40 .92 2.201 2 0 13 1 40 .97

o d(A) I 26(°) , X - 1.540598A

2.199 1 -5 2 5 41 00

2 . 176 2 -\ 10 4 41 47 2.175 2 -5 2 3 41 49

2.169 1 1 2 4 41 60

2. 140 1 1 3 4 /. 9 zu

2.138 1 -3 6 6 42 24

2 . 136 3 4 0 0 42 28

2.134 2 -3 9 5 42 32

2.122 3 -2 9 5 42 58

2.120 3 -2 5 6 A9 DZ

2.106 1 -5 0 6 42 91

2 . 093 2 -4 7 \ 43 20

2.088 1 0 14 0 43 30

2.085 2 -5 2 6 43 37

2.085 5 -2 13 2 HO "^7

2.077 2 -3 11 4 43 54

2 . 077 1 3 7 1 43 54

2.073 3 -2 13 1 43 64

2.064 2 -4 9 2 43 83

2.058 1 -5 1 2 Q R

2.050 3 -5 6 4 44 14

2 . 043 2 -5 2 2 44 30

2.022 2 -4 9 5 44 78

2.022 1 -4 7 6 44 80

2.013 2 -4 2 7 ASHj nn

2.012 1 -2 12 4 45 02

1 . 987 1 3 3 2 45 63

1.956 2 4 6 0 46 38

1.955 1 -2 14 2 46 42

1.946 1 -5 7 3 46 64

1.945 1 -3 4 7 46 66

1.943 1 3 11 0 46 72 1.937 1 -3 11 5 46 86

1.924 1 -3 13 2 47 21 1.922 1 -5 2 7 47 25

1.918 1 0 15 1 47 37

1.907 1 0 13 3 47 66

1.897 1 -1 14 3 47 90

132
Morphine Hydrochloride Hydrate, Ci7H2oClN03-3H20

Synonyms

1 . (-)-7 ,8-Didehydro-4,5-a-epoxy-17-

methylmorphinan-3 ,6-a-diol hydrochloride

hydrate

2. Morphine Chlorhydrate

3. Morphine Chloride Hydrate

Structure

Orthorhombic, P2i2i2i (19), Z = 4. The

structure was determined by Gylbert [1973].

Atom positions

All atoms were in general positions 4(a).

Bond lengths were calculated and indicated

that the "z" coordinate of atom C3 should be

0. 0935. That value was used in these calculations .

Lattice constants

a = 13.020(7) A

b = 20.751(10)

c = 6.941(4)

a/b = 0.6274

c/b = 0.3345

o (published values: a = 13.019(7) A,

b = 20.750(10), c = 6.941(4) [Gylbert, 1973]

Volume o 1875.3 A^

Density

(calculated) 1.331 g/cm^

(measured) 1.310 g/cm^ [Gylbert, 1973]

Thermal parameters

Isotropic. For the hydrogen atoms, overall

B = 3.0 [Gylbert, 1973]. For other atoms,

isotropic B. were estimated from p.. for

individual atoms. ^^

Scattering factors

C°, H°, Cl°, N°, 0° [International Tables, 1962]

Scale factors (integrated intensities)

Y = 0.4275 X 10"3

I/I , (calculated) = 0.421, for corundum ' reflection with hkH - 020.

Additional patterns

1. PDF card 10-798 [Barnes and Lindsey, 1955]

References

Barnes, W. H. and Lindsey, J. M. (1955). Can.

J. Chem. 33, 565.

Gylbert, L. (1973). Acta Crystallogr. B29, 1630.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Calculated Pattern (Peak heights)

d(A) I hk£ 20(°) o \ - 1.540598A

1 1 1 1 . (19 UZ D

11 i AU

QO AUZ9

J / 9Z

AU

oo 9 J Z

QO . 1 1 An i Z9 AU Q A y U

D 1

1

11 AU1 J. 1 ' 1 A Aft

5 870 29 1 1 1 15 08

CJ 1 Km ftA OH- AU Z9 I ID jD

J £. 1

J

Z'* OL 1 Z9 i i D ftA

J lo / i / u

A AU 1 7 Aft Uo

A zu9n u

o 11

1 ft i o 1 A 4 818 18 1 4 0 18 40

/, 1 Lf\ 1 H\j OD z9 AU 11 R

0

6RDo

A DZH 1 1 i 1 z

1

J. 1

1iyQ 11 Ro

A J OD D

T1 Q 11

1 Q H J- J 9 2

1

J. 20 J o

4 153 15 0 4 1 21 38

AH OSS U J J q 9 A A\J Z9 1i. :? u

3J J J J oz 1

J. A 11 zz99 HO

-3J Q 1 Zi 9z

o 11 z99z 70

•3J D / 0 D

o o3

A Z9 AH z9nu

3 622 12 3 1 1 24 56

-5J J J J

9 0 11 ^J on

rtJ Jul SOI j^ 2 4 9S^J 42

rtJ 469 16 0 Q 2 + 95 66

r>J LOO 9Q f)u

11 9 96 02

3 351 7 1 0 2 26 58

O

J

7 OJ A AU ZD96 / D

oJ z? Jo nu 9z, z.9 97 AA

•3J 1J. AH 1 9 9 97 QA

oJ'^'^ oz

11 z9Ro J u

3 104 15 0 3 2+ 28 74

OJOJ Z9 D

AU 9QZ 7 z9 z9 OJ A 1 9 110A 1 o

Jj Zt^ 9 + zy9Q AA uuz i:J A

u 9Qzy 1 H

0 y JO 1

J

9Z9Z Zt94- "3 A A A

2 884 5 0 4 2 30 98

£. O J J

1 A Z9 11 9 1 jDR6

9 ouu Q 9Z

o 9Z

9

1

QA

0 7 9 /JO oJ

c311 9 9 Jz c n jU

oz 797 /Z / 9Z U

-11 1 9 9 JZ Q 9 oz

9Z / i 1 9Z9 r\0 ZO Q r\ 9 UZ

2 688 3 3 1 2 33 30

2 668 4 1 7 1 + 33 56

2 636 2 2 4 2 33 98

2 623 2 3 2 2 34 16

2 608 3 1 5 2 34 36

2 560 2 4 5 0 35 02

2 514 12 2 7 1 + 35 68

2 464 4 2 5 2 36 44

2 448 5 3 7 0+ 36 68

2 421 . 6 5 1 1 37 10

133
Morphine Hydrochloride Hydrate, C HgoClNOg-SHgO - (continued)

d(A) I hkJ? \

- 2e(°) o 1.540598A

2.403 7 3 4 2+ 37 40

2.389 3 1 8 1 37 62

9 "57 "5 Z . J / J

A J Z1i 37 88

2.359 4 4 1 2 38 12 2.314 2 4 2 2 38 88

2.299 3 5 3 1 39 16 2.293 4 2 6 2 39 26

A , Z. 1 \j Q Q C 9Z 39 68

2.244 6 4 6 1+ 40 16 2.226 7 3 8 0 40 50

2.221 6 1 7 2 40 58

2.207 2 5 4 1 40 86

Z AU

O OJ 41 12

2. 188 2 0 9 1 41 22

2. 163 8 1 3 3+ 41 72

2.133 3 3 6 2+ 42 34

2.121 1 3 8 1 42 60

z. 0 J

11 43 00

2.085 4 1 4 3+ 43 36

2.080 4 2 3 3+ 43 48

2.074 4 2 9 1+ 43 60

2.061 5 6 1 1 43 90

11 o o

J 44 34

2.032 4 3 1 3+ 44 56

2.010 2 2 4 3 45 08

2.000 6 3 7 2+ 45 30

1.996 4 5 6 1 45 40

1 . y UJ

1i11 1 0 1 46 16 1.958 3 4 6 2+ 46 34

1.947 1 4 8 1 46 60

1.933 3 5 4 2+ 46 98

1.923 2 6 4 1+ 47 22

i . y uz Z i D 47 78

1.883 1 5 7 1 + 48 30

1.873 2 3 8 2 48 56

1.867 4 1 11 0 48 74 1.862 5 5 5 2 48 88

i . OJ o

0 LH 71 z7 +" 49 12 1.844 1 2 6 3 49 38

1.838 2 5 8 0+ 49 56

1.832 2 3 5 3+ 49 72 1.807 2 3 10 1+ 50 46

1.803 2 1 11 1 50 58

1.790 1 7 1 1 50 98

1.785 1 5 6 2 51 14

1.777 2 5 8 1+ 51 38

1.765 1 1 10 2 51 76

1.757 1 3 9 2+ 52 02

1.729 2 5 0 3+ 52 90

1 .726 2 0 8 3 53 00

Calculated Pattern (Integrated)

d(A) I hkl 2e(°) o A - 1.540598A

11 03 5 1 1 0 8 01

10 38 100 0 2 0 8 52

8 11 46 1 2 0 10 89

D

0 1 Z i U ZD

6 12 66 1 0 1 14 45

6 11 59 1 3 0 14 49

5 874 28 1 1 1 15 07

5 769 98 0 2 1 15 35

CJ

9 7^^ AID Zo9 ft 1i nZ i ib Q AOU

5 188 18 0 4 0 17 08

4 900 23 0 3 1 18 09

4 819 19 1 4 0 18 39

4 748 33 2 0 1 18 67

A 741 /HI Q z

QJAu 1ioR 1 \J 4 629 12 2 1 1 19 16

4 586 5 1 3 1 19 34

4 318 18 2 2 1 20 55

4 155 18 0 4 1 21 37

/,H Uj / i u Z9 nu 91Z I 3 959 86 1 4 1 22 44

3 954 18 1 5 0 22 47

3 915 26 2 3 1 22 70

3 680 1 3 0 1 24 17

3 0 / D

7 A

U ZHOA 1 Q

3 623 15 3 1 1 24 55

3 562 1 0 5 1 24 98

3 503 30 2 4 1 25 41

3 500 11 2 5 0 25 43

QD/il C\ H 1 \J 1 c\ 1 u u U9Z ZD ^K

3 468 6 3 2 1 25 67

3 458 1 0 6 0 25 74

3 436 7 1 5 1 25 91

3 423 34 0 1 2 26 01

3

o c o 353 / 1

piu

oZ

9 AZD JO

3 343 2 1 6 0 26 65

3 329 6 3 4 0 26 76

3 310 2 1 1 2 26 91

3 291 3 0 2 2 27 07

3 216 3 4 1 0 27 72

3 191 18 1 2 2 27 94

3 125 43 2 5 1 28 54

3 106 5 4 2 0 28 72

3 102 10 0 3 2 28 76

3 054 2 2 6 0 29 22

3 030 5 2 1 2 29 46

3 017 13 1 3 2 29 58

3 012 7 1 6 1 29 64

3 001 2 3 4 1 29 74

2 999 12 3 5 0 29 76

2 947 5 4 0 1 30 30

134
Morphine Hydrochloride Hydrate, Ci7H2oClN03-3H20 - (continued)

d(A) I hk£ 20(°) o K - 1.540598A

oZ 3 J 0 30 32

2 937 12 2 2 2 30 41

2 918 2 4 1 1 30 62

2 890 1 1 7 0 30 91

2 885 6 0 4 2 30 98

o o c

1 Z 1 31 53

2 816 3 1 4 2 31 75

2 800 11 2 3 2 31 93

2 757 1 4 4 0 32 45

2 753 11 3 5 1 32 49

z /ZD 0Z V / 1 JZ 83

2 710 2 3 0 2 33 02

2 698 1 2 7 0 33 18

2 688 3 3 1 2 33 31

2 668 5 1 7 1 33 56

Z DOZ 1i u

CJ

9Z j-i OH- 2 637 2 2 4 2 33 97

2 622 3 3 2 2 34 16

2 608 3 1 5 2 34 35

2 561 3 4 5 0 35 01

9z 0 Z*4 C0qJq 9Z

q c:

2 520 6 3 6 1 35 60

2 515 10 2 7 1 35 68

2 464 5 2 5 2 36 43

2 450 2 0 6 2 36 65

9Z

cD

QJ7 U JO ba

2 421 7 5 1 1 37 10

2 403 3 4 5 1 37 40

2 402 6 3 4 2 37 40

2 389 3 1 8 1 37 63

9Z J / J

cJ

c3 Z i O 7 51 e o oo

2 359 5 4 1 2 38 12

2 314 3 4 2 2 38 88

2 299 3 5 3 1 39 14

2 293 3 2 6 2 39 26

9Z Z /D i Z

0o 1 39 56

2 269 11 3 5 2 39 68

2 246 3 4 3 2 40 12

2 243 6 4 6 1 40 17

2 227 7 3 8 0 40 48

2 225 1 1 2 3 40 51

2 221 3 1 7 2 40 59

2 207 2 5 4 1 40 86

2 194 1 0 3 3 41 11

2 188 1 0 9 1 41 22

2 173 1 2 9 0 41 52

2 168 5 2 1 3 41 62

2 164 8 1 3 3 41 71

2 .133 1 2 2 3 42 33

2 .133 3 3 6 2 42 33

o

T Kir 0 2e(°) o A - 1.540598A

2.120 1 3 8 1 HZ 61

2. 102 3 5 5 1 42 99

2.090 1 4 7 1 43 25

Z . UtSb i 1 3 43 35

2.083 1 5 0 2 43 41

2.079 1 2 3 3 43 / A 49

2.074 2 2 9 1 43 60

2.061 6 6 1 1 43 90

i

A cJ Z 43 90

2.042 1 3 0 3 44 33

2.032 3 3 1 3 hi* 56

2.031 2 6 2 1 44 58

2.029 1 4 8 0 44 63

9 n9

1

Z . UZ 1 1 If cJ

q 44 81 2.010 2 2 4 3 45 07

2.003 1 3 2 3 Zo 2.000 6 3 7 2 45 30

1.993 1 5 6 1 45 48

11 i 46 15 1.958 1 3 3 3 46 33

1.957 2 4 6 2 33

1.947 1 4 8 1 46 61

1.933 3 5 4 2 46 97

1 . 7 jU 1 9Z

c3

q 47 05

1.924 1 6 4 1 47 21

1.923 1 0 6 3

/. 7 H / Zj

1 .902 2 1 6 3 47 77 1.883 1 5 7 1 48 29

i . O / H

0 q 0o Z9 48 54

1.867 4 1 11 0 48 74

1.862 4 5 5 2 HO 0 A 1.853 1 4 7 2 49 12 1.844 1 2 6 3 49 38

1 Q 6

i cD 0 U 49 56

1.832 1 3 5 3 49 73

1.812 1 2 11 0 50 32

1.808 2 3 10 1 50 45

1.803 1 1 11 1 50 59

1.790 1 7 1 1 50 98

1.784 1 5 6 2 51 15

1.777 1 5 8 1 51 39

1.765 1 1 10 2 51 77 1.756 1 3 9 2 52 03

1.730 1 5 0 3 52 89

1.727 2 0 8 3 52 99

135
Naloxone Hydrochloride Hydrate, Ci9H22C1N04-2H20

Synonyms

1 . 17-Allyl-4,5-epoxy-3 , l4-dihydroxymorphinan-5-one hydrochloride hydrate

2. (-)-N-Allyl-7,8-dihydro-l4-hydroxymorphinone hydrochloride hydrate

Structure

Orthorhombic, P2i2i2i (19), Z = 4. The

structure was refined in 1975 by Sime et al.,

and in 1974 by Karle.

Atom positions

All atoms were in the general positions 4(a)

given by Sime et al. [1975]. The "x" parameter

for C(15) appeared to be in error, and the value

0.1908 was used instead, in these calculations.

Lattice constants

a = 7.833(3) A

b = 13.186(5)

c = 18.570(5)

o (published values: a = 7.833(3) A,

b = 13.185(5), c = 18.569(5) [Sime et al.,1975])

CD cell: a = 13.185(5), b = 18.570(5),

c = 7.833(3); sp. gp. = P2i2i2i; a/b = 0.7101,

c/b = 0.4218

Volume o 1918.0 A3

Density

(calculated) 1.385 g/cm^

(measured) 1.35 g/cm^ [Sime et al.]

Thermal parameters

Isotropic. For hydrogen: overall B = 4.0

and for other atoms, B. was estimated from

B.. for individual atoms.

Scattering factors

H° [International Tables, 1962]

All other atoms, zero ionization, from Cromer

and Mann [1968]. The chlorine atoms were cor- rected for dispersion [Cromer and Liberman, 1970]

.

Scale factors (integrated intensities)

Y = 1.196 X 10-3

I/I , (calculated) =1.13 for the corundum

reflection with hk£ = 101.

References

Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24, 321.

Cromer, D. T. and Liberman, D. (1970). J. Chem. Phys. 53, 1891.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.), p. 202.

Karle, I. L. (1974). Acta Crystallogr. B30 , 1682.

Sime, R. L., Forehand, R. and Sime, R. J. (1975).

Acta Crystallogr. B31, 2326.

Calculated Pattern (Peak heights)

d(A) I hk£ 2e(°) o K - 1.540598A

10 . 75 6 0 1 1 8.22

9 .28 2 0 0 2 9.52

7.58 13 0 1 2 11 .66 7.21 100 1 0 1 12.26

6.73 11 1 1 0 13.14

6.59 27 0 2 0 13.42

6.33 26 1 1 1 13.98

5 .45 27 1 1 2 16.26

5.37 6 0 2 2 16.48

4.87 12 1 2 1 18.22

4.55 5 1 1 3 19 .48 4.51 2 0 2 3 19 . 66

4.43 11 1 2 2 20 . 02

4.28 2 0 3 1 20.76

3.911 5 1 2 3+ 22.72

3 . 831 11 1 3 0 23.20

3 . 751 23 1 3 1+ 23.70

3.678 3 2 1 1 24. 18 3.607 6 2 0 2 24.66

3.542 11 1 3 2 25. 12

3 . 480 4 2 1 2 25 . 58

3 . 414 2 1 2 4 26 . 08

3 . 356 7 1 0 5+ 26 . 54

3.312 18 2 2 1 26.90

3.252 5 1 3 3+ 27.40

3.209 2 2 1 3 27 . 78

3. 164 1 2 2 2 28. 18

3.038 10 1 4 0 29.38

2.992 9 1 2 5+ 29.84

2.955 6 1 3 4+ 30.22

2.917 3 2 1 4+ 30.62

2.912 3 0 4 3 30.68

2.888 3 1 4 2 30.94

2.790 6 2 3 2 32.06

2.727 4 2 2 4+ 32.82

2.687 2 0 4 4 33.32

2.667 1 1 3 5 33.58

2.638 6 1 2 6+ 33.96

2.560 2 3 1 0 35.02

2.542 1 1 4 4+ 35.28

2.521 1 2 4 0 35.58

2.498 4 2 4 1 33.92

2.468 5 3 1 2+ 36.38

2.426 2 0 5 3+ 37.02

2.408 2 1 3 6+ 37.32

2.348 4 1 2 7+ 38.30

2.278 2 2 2 6 39.52

2.257 2 0 4 6+ 39.92

2.226 1 1 0 8 40.50

2.201 2 1 5 4 40.98

136
Naloxone Hydrochloride Hydrate, Ci9H22ClN04-2H20 - (continued)

o d(A) I \

- 2e(°) o 1.540598A

2.182 2 3 3 2+ 41 34

2.173 1 2 5 1 41 52

2.151 1 3 2 4 41 96

2 . 129 2 2 5 2 42 42

2. 110 2 3 3 3+ 42 82

2.086 1 2 4 5+ 43 34

2.063 2 1 6 2+ 43 86

2.047 1 3 4 0 44 22

1 .999 3 3 4 2+ 45 34

1.973 1 3 1 6+ 45 96

1.944 1 1 5 6+ 46 68

1.921 1 3 3 5+ 47 28

1.910 2 1 2 9+ 47 58

1.896 1 4 1 2 47 94

1.892 1 0 6 5 48 06

1.868 1 0 3 9+ 48 72

1.855 1 3 5 0 49 06

1.839 2 4 2 2+ 49 .52

Calculated Pattern (Integrated)

d(A) I hk£ 20(°) o A - 1.540598A

10.75 6 0 1 1 8 22

10.75 6 0 -1 -1 8 22

9.28 2 0 0 2 9 52

9.28 2 0 0 -2 9 52

7.59 12 0 1 2 11 65

7.59 12 0 -1 -2 11 65

7.22 100 1 0 1 12 25

7.22 100 -1 0 -1 12 25

6.73 9 1 1 0 13 14 6.73 9 -1 -1 0 13 14

6.59 27 0 2 0 13 42

6.59 27 0 -2 0 13 42

6.33 26 1 1 1 13 98

6.33 27 -1 -1 -1 13 98

5.45 28 1 1 2 16 25

5.45 28 -1 -1 -2 16 25

5.38 4 0 2 2 16 48

5.38 4 0 -2 -2 16 48

4.87 13 1 2 1 18 21

4.87 12 -1 -2 -1 18 21

4.56 5 1 1 3 19 .46

4.56 6 -1 -1 -3 19 .46

4.51 1 0 2 3 19 .66

4.51 1 0 -2 -3 19 .66

4.43 12 1 2 2 20 .02

d(A) I hkS. 20(°) o A - 1.540598A

1 1 1 1 _ 1X _oz. _9 90 n9

4.28 2 0 3 1 20. 75 4.28 2 0 -3 -1 20. 75 3.916 3 2 0 0 22. 69

3.916 3 -2 0 0 22. 69

OJ

11 o 7 9 3.910 3 -1 -1 -3 22. 72

3.833 11 1 3 0 23. 19 3.833 11 -1 -3 0 23. 19 3.822 2 1 1 4 23. 25

J . oZZ 1 _ -1 9'^ 3.754 11 2 1 0 23 68

3.754 11 -2 -1 0 23 68

3.754 14 1 3 1 23 68

3.754 15 -1 -3 -1 23 68

J . DoU o 9 11

1i

1 7 3.680 3 -2 -1 -1 24 17 3.609 6 2 0 2 24 65

3.609 6 -2 0 -2 24 65

3.543 12 1 3 2 25 11

_ 11 J _9 9'i 1

1

1

1

3.481 4 2 1 2 25 57

3.481 4 -2 -1 -2 25 57

3.416 2 1 2 4 26 07

3.416 2 -1 -2 -4 26 07

-J . jD / o 9 9fi 4S

3.367 3 -2 -2 0 26 45

3.356 5 1 0 5 26 54

3.356 5 -1 0 -5 26 54

3.313 19 2 2 1 26 89

1J- 8o -2 -2 _

\ 26 89

3.310 2 2 0 3 26 92

3.310 2 -2 0 -3 26 92

3.259 3 1 3 3 27 34

3.259 3 -1 -3 -3 27 34

•3 \ \ J 27 . 40

3.252 3 -1 -1 -5 27 .40

3.246 1 0 4 1 27 .46

3.246 1 0 -4 -1 27 .46 3.236 1 0 2 5 27 .54

3.236 1 0 -2 -5 27 .54

3.210 2 2 1 3 27 .77 3.210 2 -2 -1 -3 27 .77

3. 165 1 2 2 2 28 . 17 3.165 1 -2 -2 -2 28 .17

3.038 12 1 4 0 29 .37 3.038 12 -1 -4 0 29 .37 2.994 4 2 0 4 29 .82

2.994 4 -2 0 -4 29 .82

2.991 6 1 2 5 29 .85

137
Naloxone Hydrochloride Hydrate, Ci9H22ClN04-2H20 - (continued)

d(A) I hkS. 20(°) 0 \ - 1.540598A

2 991 6 -1 -2 -5 29 85

2 958 3 2 2 3 30 19

2 958 3 -2 -2 -3 30 19

2 956 4 1 3 4 30 21

i -3 3U 0 1 L i

2 924 1 2 3 0 30 55

2 924 1 -2 -3 0 30 55

2 919 2 2 1 4 30 60

2 919 2 -2 -1 -4 30 60

0z y iu z

AU

/. H 3 3U

2 910 2 0 -4 -3 30 70

2 888 2 1 4 2 30 94

2 888 2 -1 -4 -2 30 94

2 812 1 1 1 6 31 79

Z

Q 1 0 o IZ i

1i 1 _ A-D /y

2 802 2 0 2 6 31 92

2 802 2 0 -2 -6 31 92

2 789 7 2 3 2 32 07

2 789 7 -2 -3 -2 32 07

"7 0 0

1 La 2 i

A4 3 jz o 1

2 11% 2 -1 -4 -3 32 81

2 726 3 2 2 4 32 83

2 726 3 -2 -2 -4 32 83

2 688 2 0 4 4 33 31

z Z U

/ /. 33 31

2 667 1 1 3 5 33 57

2 667 1 -1 -3 -5 33 57

2 644 1 2 3 3 33 88

2 644 1 -2 -3 -3 33 88

2 dhU z 1

rD 33 yz

2 640 1 -2 -1 -5 33 92

2 638 6 1 2 6 33 96

2 638 6 -1 -2 -6 33 96

2 561 2 3 1 0 35 01

2 561 2 -3 -1 0 35 01

2 542 1 1 4 4 35 27

2 542 1 -1 -4 -4 35 27

2 522 1 2 4 0 35 57

2 522 1 -2 -4 0 35 57

2 499 4 2 4 1 35 91

2 499 4 -2 -4 -1 35 91

2 474 1 2 3 4 36 28

2 474 1 -2 -3 -4 36 28

2 469 3 3 1 2 36 36

2 469 3 -3 -1 -2 36 36

2 465 2 0 4 5 36 41

2 465 2 0 -4 -5 36 41

2 428 1 3 2 0 37 00

2 428 1 -3 -2 0 37 00

2 426 1 0 5 3 37 02

d(A) I hk£ 2e(°) o A - 1.540598A

2.426 1 0 -5 -3 37 02

2.408 1 1 3 6 37 31

Z . HUfS 1 i -J -0 37 31

2.349 2 3 2 2 38 29

2.349 2 -3 -2 -2 38 29

2.348 3 1 2 7 38 30

2.348 3 -1 -2 -7 38 30

O O "7 O z . z /y Z z Z D 39 52

2.279 2 -2 -2 -6 39 52

2.256 2 0 4 6 39 92

2.256 2 0 -4 -6 39 92

2.226 1 1 0 8 40 50

Z . zzo 1 1

r\ Q U -o 40 50

2.201 2 1 5 4 40 98

2.201 2 -1 -5 -4 40 98

2.182 1 3 3 2 41 35

2.182 1 -3 -3 -2 41 35

Z . 1 / Z 1 z J i 41 53

2. 172 1 -2 -5 -1 41 53

2. 151 1 3 2 4 41 96

2.151 1 -3 -2 -4 41 96

2.129 2 2 5 2 42 42

o ion z . izy z -z -0 -z 42 42

2.110 2 3 3 3 42 82

2.110 2 -3 -3 -3 42 82

2.086 1 2 4 5 43 33

2.086 1 -2 -4 -5 43 33

z . Ud J i i o Z 43 85

2.063 1 -1 -6 -2 43 85

2.047 1 3 4 0 44 22

2.047 1 -3 -4 0 44 22

1.999 2 3 4 2 45 34

i . yyy Z

Q -J -H -Z 45 34

1.944 1 1 5 6 46 67

1.944 1 -1 -5 -6 46 67

1.910 1 1 2 9 47 58

1.910 1 -1 -2 -9 47 58

1.896 1 4 1 2 47 94

1.896 1 -4 -1 -2 47 94

1.891 1 0 6 5 48 07

1.891 1 0 -6 -5 48 07

1.840 1 4 2 2 49 50

1.840 1 -4 -2 -2 49 50

1.839 1 0 1 10 49 53

1.839 1 0 -1-10 49 53

138
Palladium Selenium (Palladseite) , PdjySe

Structure

Cubic, Z = 2. The space group Pm3m was used

for the structure determination by Geller

[1962] and for the powder pattern here. The

x-ray data did not eliminate uncertaiiity about

the space group which could also be P43m or PA32 [Geller, 1962].

Atom positions

24(m) 24 palladium

12(j) 12 selenium

12(i) 12 selenium

6(f) 6 selenium

6(e) 6 palladium

3(d) 3 palladium

1(b) 1 palladium

Lattice constants

a = 10.607(3) A

o (published value: a = 10.606(3) A [Geller,

1962]).

Volume o 1193.4 A^

Density

(calculated) 8.330 g/cm^

Thermal parameters

Isotropic, Table 2 [Geller, 1962]

Scattering factors

Pd°, Se° [Thomas and Umeda, 1957], corrected

for dispersion [Cromer and Liberman, 1970]

Scale factor (integrated intensities)

y = 0.4090 X 10"3

"^''^ corundum ^"^^^'^'^l^^^'^^ ~ 4.11 for reflection

with hkZ =440.

References

Cromer, D. T. and Liberman, D. (1970). J. Chem. Phys. 53, 1891.

Geller, S. (1962). Acta Crystallogr. 15, 713.

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

Phys. 26, 293.

Calculated Pattern (Peak heights)

d(A) I hk£ 2e(°) o k - 1.540598A

5 30 5 2 0 0 16 72

4 741 3 2 1 0 18 70

4 329 1 2 1 1 20 50

3 748 4 2 2 0 23 72

3 534 4 2 2 1 25 18

3 353 44 3 1 0 26 56

3 198 91 3 1 1 27 88

3 062 3 2 2 2 29 14

2 942 18 3 2 0 30 36

2 834 52 3 2 1 31 54

2 572 64 4 1 0+ 34 86

2 499 32 4 1 1 35 90

2 4327 26 3 3 1 36 92

2 3720 25 4 2 0 37 90

2 3145 20 4 2 1 38 88

2 1215 11 4 3 0+ 42 58

2 0797 12 4 3 1+ 43 48

2 0413 79 3 3 3 44 34

1 9365 1 5 2 1 46 88

1 8748 100 4 4 0 48 52

1 8462 3 5 2 2 49 32

1 8193 9 4 3 3+ 50 10

1 7925 1 5 3 1 50 90

1 7679 36 6 0 0 51 66

1 7435 4 6 1 0 52 44

1 7203 16 5 3 2+ 53 20

1 6772 6 6 2 0 54 68

1 6566 17 5 4 0+ 55 42

1 6365 15 5 4 1 56 16

1 6175 3 5 3 3 56 88

1 5814 5 5 4 2+ 58 30

1 5309 2 4 4 4 60 42

1 .5155 2 7 0 0 61 10

1 .5000 5 7 1 0+ 61 80

1 .4853 1 5 5 1 62 48

1 .4709 5 6 4 0 63 16

1 .4569 2 6 4 1 63 84

1 .4049 2 5 4 4+ 66 50

1 .3927 3 7 3 0 67 16

1 .3807 25 7 3 1 67 82

1 3579 5 6 4 3 69 12

1 3470 6 7 3 2+ 69 76

1 3258 9 8 0 0 71 04

1 3156 3 7 4 0+ 71 68

1 3055 9 5 5 4+ 72 32

1 2959 12 7 3 3 72 94

1 2862 12 6 4 4 73 58

1 2770 5 7 4 2+ 74 20

1 2677 1 6 5 3 74 84

1 2501 9 6 6 0 76 08

139
Palladium Selenium (Palladseite) , Pdi7Sei5 - (continued)

d(A) I 2e(°) o A

- 1.540598A

1.2415 1 8 3 0+ 76. 70

1.2331 6 7 4 3 77. 32

1 . 2/48 5

-J cD 1 77. 94

1.2167 1 6 6 2 78. 56

1.1858 3 8 4 0 81. 02

1.1786 3 7 4 4+ 81. 62

1. 1713 4 9 1 0 82. 24

1.1643 1 9 1 1+ 82. 84

1.1573 5 8 4 2 83. 46

1.1505 3 7 6 0 84. 06

1.1437 7 7 6 1+ 84. 68

Calculated Pattern (Integrated)

o d(A) I hk£ 26(°) o A - 1.540598A

5.30 4 2 0 0 16 70

/ "7 / / 4 . /44 2 2 1 0 18 69

4.330 1 2 1 1 ZU /. Q 3.750 3 2 2 0 23 71 3.536 3 2 2 1 25 17

3.354 38 3 1 0 26 55

3 . 198 79 3 1 1 27 87

3.062 3 2 2 2 29 14 2.942 16 3 2 0 30 36

2.835 47 3 2 1 31 53

2.573 44 4 1 0 34 85

2.573 16 3 2 2 34 85

2.500 29 4 1 1 35 89

2.4334 24 3 3 1 36 91

2.3718 23 4 2 0 37 90

2.3146 19 4 2 1 38 88

2.1214 5 4 3 0 42 58

2.1214 5 5 0 0 42 58

2.0802 5 5 1 0 43 .47 2.0802 6 4 3 1 43 .47

2.0413 6 5 1 1 44 .34

2.0413 71 3 3 3 44 .34 1.9366 1 5 2 1 46 .88

1.8751 100 4 4 0 48 .51 1.8464 2 5 2 2 49 .31

1.8191 2 5 3 0 50 .11 1.8191 7 4 3 3 50 .11 1.7929 1 5 3 1 50 .89

1 .7678 36 6 0 0 51 .66 1.7438 4 6 1 0 52 .43

1.7207 6 6 1 1 53 .19 1.7207 10 5 3 2 53 .19 1.6771 6 6 2 0 54 .68 1.6565 7 5 4 0 55 .42 1.6565 3 6 2 1 55 .42

d(A) I A

- 20(°) o 1.540598A

1.6565 7 4 4 3 55.42

1.6367 15 5 4 1 56.15

1.6176 3 5 3 3 OO . Bo 1.5812 3 5 4 2 58.31

1.5812 2 6 3 0 58.31

1.5310 2 4 4 4 60.42

1.5153 2 7 0 0 61.11

1 .5001 3 7 1 0 D 1 . iSU 1.5001 2 5 5 0 61.80

1.4853 1 5 5 1 62.48

1.4709 5 6 4 0 . 63.16

1.4570 2 6 4 1 63.83

1 . 4049 2 5 4 4 DO . 50

1.3928 2 7 3 0 67.16

1.3809 27 7 3 1 67.81

1.3581 5 6 4 3 69.11

1.3471 3 7 3 2 69.76

1 . 34/ 1 oJ D

trJ i 1.3259 10 8 0 0 71.04

1.3156 3 7 4 0 71.68

1.3056 3 7 4 1 72.31

1.3056 1 8 1 1 72.31

1 . 3056 6 5 5 4

"7 O Q 1 /2 . Ji

1.2959 13 7 3 3 72.94

1 .2863 13 6 4 4 73.58

1.2769 4 7 4 2 74.20

1.2769 1 8 2 1 74.20

T O ^ "7 0

1 . ZD /o n1 o D

o

/ H . O J 1.2500 9 6 6 0 76.08

1.2330 6 7 4 3 77.32

1.2248 5 7 5 1 77.94

1.2167 1 6 6 2 78.56

1.1859 3 8 4 0 81.02

1.1786 2 7 4 4 81.63

1.1713 4 9 1 0 82.24

1.1643 1 9 1 1 82.85

1.1573 5 8 4 2 83.46

1.1505 3 7 6 0 84.06

1 . 1438 4 7 6 1 84.67

1.1438 3 9 2 1 84.67

140
Phencycl idine Hydrochloride, Cx7H26C1N

Synonyms

1. 1- (1-Phenylcyclohexyl) piperidine

hydrochloride

2. Sernyl hydrochloride

3. Sernylan

4. PCP hydrochloride

CAS registry no. 956-90-1

Structure

Monoclinic, P2i/c (14), Z = 4. The structure

was determined by Argos et al. [1970].

Atom positions

All atoms were in general positions [ibid.]

Lattice constants

a = 8.881(10) A

b = 13.867(20)

c = 13.099(10)

P = 104.55(16)°

(published values: a = 8.881(10),

b = 13.866(20), c = 13.098(10),

p = 104°33'(10') [Argos et al., 1970])

CD cell: a = 13.099(10) A, b = 13.867(20),

c = 8.881(10), p = 104.55(16)°; sp . gp. P2i/a;

a/b - 0.9446; c/b = 0.6404

Volume o 1561.4 A^

Density

(calculated) 1.190 g/cm^

(measured) 1.190(4) [Argos et al., 1970]

Thermal parameters

Isotropic B., estimated from p.. for

individual atoms. '"'^

Scattering factors

Zero ionization [International Tables, 1962]

Scale factors (integrated intensities)

Y

= 0.6975 X 10-3

I/I , (calculated) - 0.751 for reflection corundum

with hk£ =021.

Additional pattern

1. Folen [1975]

References

Argos, P., Barr, R. E., and Weber, A. H. (1970). Acta Crystallogr. B26, 53.

Folen, V. A. (1975). J. Forensic Sci. 20,

348.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Calculated Pattern (Peak heights)

d(A) I hk£ 20(°) o A - 1.540598A

Q JH 1

J. A0

1i1i Qy

Qo JO^ ft 7 J / 1 u

AU lU . 0 y J 0

rvU 9zAU 1iZ9 1 0 0 U

Au z9 6 08 100 0 2 1 14 56

c oU ID 1 1 i i J 9f;

c: J 1 0 ZZ u 1 9Z iO

c; jy Z9 _ -1 11 z9 i D LL

cJ Z97/ 1 A i Z9 1i

1i ^D OU

4 68 18 0 2 2 18 96

H Ll 1lyQ 1 9z Z9 1 Q1 y OH

AH ZZ99 AU

o3 1 zu90 HH

A ZJ 9 A AU ZVJ 9n OD

AH 11 nu q 9z1X AU Z 1 64

4 05 38 -1 1 3+ 21 92

QJ y u 1 o _9z 11 z9 z99z OU

Q oZR9 zo9A i Z9 Z9 9Z J ZD

O

i 1 -9z Z9 1i 9Z J Rft OD

QJ DJ ZD9A Z9 i i ' Z'4 OH

3 62 23 -1 3 2+ 24 54

QJ JO 9 11 1 96 oS9^

•53 JO 1 1 z9 9 ;[ 9fi 78/ o

>J Z J

a 1i D0 97 HU

•3J

o 1

J. AH nu 97 7A/ H

3 16 24 -1 1 4+ 28 18

OJ

T 9I Z Z9^Jn o O T 9ft Zo D U

oJ rmU J

11 A 1i 9Qz? 9R

9 A _ 1 Z9 A OD

9 O 7 J

Qy

1i1 + OD

2 864 7 -2 1 4+ 31 20

9 77 A i QJ J ' "59 JZ 9^^ ZD

7 99 / ZZ 0 z

1 J. ^9jZ ftft 9Z oy o

o -9 Z9 A + zu9n

Z9 OoZ c _ -I1 oD Jo JOft

2 624 7 -1 5 1 34 14

OUo A o

i

1i ^ A OD

z

i^A 1 1 A

U 5 Z + Q C JD oU

oz

R 1 n 1 Z Z 35 "7 A

/ H

z

A Q Q o -J oJ i + JO r\ A UU

Z 3 -2 3+ 36 c o 58

2 368 2 1 3 4+ 37 96

2 361 2 3 1 2 38 08

2 329 4 -2 2 5+ 38 62

2 277 2 -1 3 5+ 39 54

2 .251 5 1 1 5 40 02

2 .223 3 -1 6 1+ 40 54

2 . 180 2 -2 3 5 + 41 38

2 .166 2 1 2 5+ 41 66

2 .149 2 4 0 0+ 42 00

2 .126 3 2 4 3 42 48

141
Phencyclidine Hydrochloride, C17H26CIN - (continued)

Calculated Pattern (Peak heights)

d(A) I hkH 20(°) o \ - 1.540598A

2. 123 5 4 1 0+ 42 54

2.107 3 -4 2 1 + 42 88

2.053 4 4 2 0+ 44 08

2.026 4 -2 2 6+ 44 70

2.022 4 0 2 6 44 78

2.015 5 4 1 1+ 44 96

1.995 2 -4 3 1+ 45 42

1.980 2 -3 3 5 45 78

1.948 2 4 3 0+ 46 58

1 .942 2 1 0 6 46 74

1.930 5 1 7 0+ 47 04

1.926 4 -1 7 1+ 47 16 1.891 2 0 7 2+ 48 08

1 .870 2 1 2 6+ 48 64

1.846 1 -2 5 5+ 49 34

1.818 1 3 4 3 50 14 1.805 1 -1 2 7+ 50 52

1.794 1 0 7 3+ 50 86

1.762 1 1 5 5+ 51 86

1.756 2 2 7 1+ 52 04

1.750 1 -4 3 5 52 22

1.719 1 2 1 6+ 53 24

1.700 2 -5 2 3+ 53 88

1.696 2 1 4 6+ 54 02

1 .689 2 -5 1 4+ 54 28

1.672 1 0 8 2 54 86

1.662 1 -1 8 2 55 22

1.646 1 -1 4 7 55 82

1.641 1 1 2 7+ 56 00

1.622 1 -1 1 8+ 56 70

1.614 1 -5 1 5+ 57 00

1.586 1 1 3 7+ 58 10 1.563 1 -3 0 8+ 59 06

Calculated Pattern (Integrated)

d(A) I hk£ 2e(°) 0 A

- 1 .540598A

9.36 16 0 1 1 9 44

8.60 57 1 0 0 10 28

7.01 1 -1 1 1 12 62

6.93 6 0 2 0 12 76

6.34 14 0 0 2 13 96

6.08 100 0 2 1 14 55 5.85 1 -1 0 2 15 13 5.82 10 1 1 1 15 22

5.77 19 0 1 2 15 36

5.39 1 -1 1 2 16 43

d(A) I hkSL 20(°) „ k - 1.540598A

5 27 14 -1 2 1 16 80

4 71 3 1 2 1 18 84

/,H Do i / A

u Z

9z yj

/ 7 1 Q 1 z9Z1 Qly OHft A

i i 1 z ZU A C\

4 34 21 0 3 1 20 43

4 30 25 2 0 0 20 65

1

1

/ z 1 U z 1 0 DO

UD 1 f\ iU ~Z u Z

0

1

Z

1

oD

JO I 1 Q 0

1

Z i Q 1 y i

4 04 1 0 1 3 21 97

4 02 4 -1 3 1 22 11 yu 0 -z i 9z

.

99ZZ 7Q/y oZ 0 Q Zo 1 0Z

9z9 "3 Zo 91^ Zo

0

/ D 1 i i Zo0 1 7 0/ z

3 73 11 -2 2 1 23 85

3 66 16 2 1 1 24 32

Q Dj i i z z u Z'f OA 00

J Do 1 71 / _ 1i 0J

9Z Z4OA DZR 0 DZ Qy 1 z

0 OAZ4 ou

3 61 1 0 2 3 24 65

3 36 2 1 1 3 26 50

0 0 J

1

0

iz z Z 1 ZDO^i 7ft / 0

0 Zj 0

1 0J

9Z0 7 Z / jy ZZ 0z

11 A

u 07Z / 7 0 / z

3 19 4 -1 4 1 27 96

3 17 7 0 0 4 28 13

i / zu0 1 1

Oft Zo 1 7

QJ i JQy zQJ

A

u ZoOR 00

J

1 0 iZ y0z 1 z

0 ft Zo ^ ft JO

3 12 15 0 3 3 28 60

3 11 3 -2 2 3 28 66

0 1 1 zy 97Z / z 5 -

1

z

Q A '3 A

/

n A 0 90B z z Z z0 A 7 0

/ Z

2 899 5 -3 0 2 30 82

2 894 5 -3 1 1 30 87

z OD J

0 u A

U 0 i ly

z z 1

/, 0 1 0

1

z 1 z /o 1 z -z 0 00

Q 0 JZ 10

2 772 3 1 3 3 32 27

2 728 4 -2 4 1 32 80

2 722 3 -i z 1 Jz ft ft 00

2

~7 A A 709 z

AU 5 1 nA

2

£ A £ o9d z -z z

/.H JO 0 A ZU

2 4 -1 A- J J J

'3 7

2 639 2 1 5 0 33 94

2 637 1 -2 4 2 33 97

2 625 8 -1 5 1 34 13

2 614 1 0 3 4 34 28

2 608 3 3 1 1 34 36

2 541 1 0 5 2 35 30

2 511 1 2 2 3 35 73

2 494 1 0 1 5 35 97

2 492 3 -3 3 1 36 01

142
Phencycl idi ne Hydrochloride, C17H26CIN - (continued)

d(A) I hk£ 2e(°) o \ - 1.540598A

2 457 2 -2 4 3 36 54

2 454 1 -3 0 4 36 58

2 449 1 -1 2 5 36 67

2 368 1 1 3 4 37 96

2 360 1 3 1 2 38 10

2 337 1 -3 3 3 38 49

2 330 1 2 5 0 38 60

2 329 3 -2 2 5 38 63

2 321 1 -1 5 3 38 77

2 277 2 -1 3 5 39 54

2 260 1 2 1 4 39 85

2 251 5 1 1 5 40 02

2 223 3 -1 6 1 40 55

2 185 1 -4 1 1 41 29

2 180 2 -2 3 5 41 38

2 167 1 1 2 5 41 64

2 165 1 1 5 3 41 69

2 150 1 -1 6 2 42 00

2 149 2 4 0 0 42 01

2 127 5 2 4 3 42 46

2 124 2 4 1 0 42 53

2 121 1 -4 1 3 42 60

2 113 1 0 0 6 42 76

2 108 2 -4 2 1 42 87

2 053 4 4 2 0 44 08

2 053 1 2 3 4 44 08

2 032 1 -4 0 4 44 56

2 026 2 -2 2 6 44 69

2 024 1 -3 5 1 44 75

2 021 1 0 2 6 44 80

2 015 4 4 1 1 44 96

2 013 2 -2 5 4 45 00

1 996 1 -4 3 1 45 41

1 995 1 -4 3 2 45 43

1 980 3 -3 3 5 45 78

1 949 1 4 3 0 46 57

1 942 1 1 0 6 46 74

1 932 1 2 5 3 46 98

1 930 4 1 7 0 47 04

1 925 1 -1 7 1 47 19

1 893 1 1 7 1 48 03

1 891 1 0 7 2 48 08

1 870 1 1 2 6 48 65

1 867 1 0 6 4 48 72

1 818 1 3 4 3 50 13

1 805 1 -1 2 7 50 52

1 750 1 -4 3 5 52 24

1 701 1 -5 0 4 53 86

1 700 1 -5 2 3 53 88

1 688 1 -5 1 4 54 29

0 d(A) I hk£ 2e(°) 0 A - 1.540598A

1.672 1 0 8 2 54.87

1.662 1 -1 8 2 55.22

1.646 1 -1 4 7 55.82

1.622 1 -1 1 8 56.70

1.586 1 1 3 7 58.10

143
Phenobarbital , form III, C12H12N2O3

Synonyms

1. 5-Ethyl-5-phenylbarbituric acid

2. Phenobarbitone

3. Luminal

4. Phenemal

5. Phenylethylmalonylurea

CAS registry no. 50-06-6

Structure

Monoclinic, P2i/c (14), Z = 4. The structure

was determined by Williams [1974].

Atom positions

All atoms are in general positions 4(e) [ibid.].

Polymorphism

There may be as many as 12 anhydrous forms of

phenobarbital, as well as the monohydrate and

perhaps other hydrates [ibid.].

Lattice constants

a = 9.535(2) A

b = 11.856(3)

c = 10.795(3)

P = 111.56(1)°

o (published values: a = 9.534(2) A,

b = 11.855(3), c = 10.794(3), p = 111.56(1)°

[Williams, 1974])

CD cell: a = 10.795(3) A, b = 11.856(3),

c = 9.535(2), p = 111.56(1)°; sp. gp. P2i/a;

a/b = 0.9105; c/b = 0.8042

Volume o 1135.0 A

Density

(calculated) 1.359 g/cm^

Thermal parameters

Isotropic for hydrogen atoms [Williams, 1974].

Isotropic B. for other atoms, estimated from

U . . for eacfe atom.

Scattering factors

C°, H°, N°, 0° [International Tables, 1962]

Scale factors (integrated intensities)

y - 1.581 X 10-3

I/I , (calculated) 0.610 for reflection corundum

with hk£ = 202

Additional pattern

1. PDF card 5-0324 [Huang, 1951]

References

Huang, T.-Y. (1951). Acta Pharm. Int. 2, 43. International Tables for X-ray Chrystallography , 111 (1962). (The Kynoch Press, Birmingham,

Eng. ) p. 202.

Williams, P. P. (1974). Acta Crystallogr.

B30 , 12.

Calculated Pattern (Peak heights)

d(A) I hk£ 20(°) o k - 1.540598A

Q oO ou i U U Q Qft

1 00 J u u i

11 i i

-7 iU 4-U J. 1X A

u

1

9

iz A A 6 82 51 -1 1 1 12 98

5 93 2 0 2 0 14 94

J z / 0 1 u z9 11 AD ftO ou

J

1 (lA OD c\u z9 11

1 7 J. / ^A

1^ J U io u

Au 9z

1 7 AADO

4 924 14 1 2 0 18 00

4 828 8 -1 2 1 + 18 36

A 1 Q J yj 1 z9 1 Q ZU9A

ID _ z9 i 1 ZU9(1 1IZ9 IDo 1 C\C\ Z u Z9 Z9 11 dkj 4 103 48 1 2 1 21 64

3 808 15 1 0 2 23 34

7nR / uo 1 L _9 jL9 11 Z J QR

•3 QJ

111

jL 9Z 94

•3 11 nu 9 9 nu 9'^

3 440 17 2 1 1 25 88

3 245 3 1 3 1 27 46

0 ly 0 01z / _9z

11 0 97z / 00

0 IDH 0 -

1

0

J) 9z zo9ft 1 R

03 iU4 u

0 Z9 Zo9ft 1 H

3 040 2 -2 3 1 29 36

2 949 26 2 3 0 30 28

9 J

0z9

-5 ^n ou

9 OH 1 9z

r\u

A 1i J

1

'+0

Z. 9z Z9 JZ9 (19 uz

2 733 5 1 1 3 32 74

2 706 14 -3 1 3 33 08

z Dzy /, 1i

1i •^A nft Uo

z ceo ooz i U z+ Q C T A Z Jib 0 -J z

Q J J AADO

2 510 5 0 0 4 35 74

2 465 8 2 4 0+ 36 42

A _ 0 z9 OD RR00

jy D D

_ 0 U jU

z

0 "7 0 ill 0 1i 97

2

0 0 368 2 303 u

2 339 5 1 4 2 38 .46

2 334 4 -4 1 2 38 54

2 308 1 2 3 2+ 39 00

2 287 7 -1 4 3+ 39 36

2 254 2 2 1 3 39 96

2 232 3 -4 1 3 40 .38

2 218 1 0 4 3+ 40 64

2 212 2 1 0 4+ 40 76

2 194 2 -2 3 4 41 10

2 189 2 1 5 1+ 41 20

2 174 2 1 1 4+ 41 50

144
Phenobarbital , form III, 0^2 H12N2O3 - (continued)

0 d(A) I

A,

2e(°) 0 1.540598A

z . 1 u i z i i J 43 02

Z . UoH 1 U

/ 9 JO9ft 2.076 1 3 2 2+ A 9 3D

2.061 1 -2 5 2

/. 9 Q Ay u

Z . U J J z9 -L 11 A r\ 0 Uo

Z . U jO 9 J z9 44 46

9 nno 1 i Z9 c:J

/. e; 1.980 4 2 5 1+ /. c "4D oU 1.975 3 0 6 0+ A A

1 Q 0 _/ 9Z HO 1 z

1 . y J J

cJ

0 Q 94- Zt 46 98

1 . oyo 1 cJ

1i A 7 Q Q 00

1.878 1 -1 3 5+ A Q A /. 1.873 2 3 1 3

A Q Do

1 . 0 J J 9 1 0 A 0 AAUo

1 846 4 -4 1

J. 49 34

1 RAT J AW D z9 ny A A 1.813 1 2 4 3+ jU 9 A 1.804 1 2 6 0 DU r; /. DH

1 . / 7 0 z9 1 1 DU 7 9

/ Z

1 . / / J 1

CJr\U Ut -J 1 SO

1 7^A 11

1i D Zt^ 9 + 52 10 1.732 1 2 6 1+ 52 82

1.715 1 -5 2 4+ 53 38

1.685 1 -3 4 5 54 42

1.671 1 -4 5 1+ 54 90

1.651 2 -5 1 5+ 55 62

1.639 1 3 0 4 56 06

1.592 1 -2 5 5+ 57 86

1.582 1 2 7 0+ 58 28

Calculated Pattern (Integrated)

d(A) I hk£ 20(°) o A - 1.540598A

8 87 28 1 0 0 9 97

7 66 9 0 1 1 11 54

7 10 36 1 1 0 12 45

6 82 47 -1 1 1 12 97

5 93 2 0 2 0 14 93

5 278 38 -1 0 2 16 78

5 129 13 1 1 1 17 27

5 105 76 0 2 1 17 36

5 020 39 0 0 2 17 65

4 928 11 1 2 0 17 98

4 831 5 -1 2 1 18 35

4 822 2 -1 1 2 18 38

4 623 2 0 1 2 19 18

4 434 1 2 0 0 20 01

4 411 14 -2 1 1 20 11

d(A) I hkSL 20(°) ^ X - 1.540598A

4 169 100 -2 0 2 21 29

/, 1 ns HJ 1 9 1 9 1 U J

1 S 0 2 Z.9TJ

'\'\ J J

•3 708 1 R J. J _2 2 Z.93J QR7 0

r>J 0^ /

-3 11

11 9z. ZH9A J J

3 551 10 2 2 0 25 06

3

-J

-3J ;[ 9 Z9^J 86

Q-J 442 1

c; 1

J

2 ;[ Z9SJ 86

QJ

\ 11

•3J 1 z97/ HU

9n'^ t;J

11 9 z9 z97/ R9oz

3 199 25 -2 1 3 27 87

•3 i OH 1i _ -I^•3 9 9Rz 0 1 Q J 1 QJ 9 zo9R 7^/ J

3 q

--3 Q z.9 zo9R R^i 0J

•3 076 11 _ -y 2

9 9Qz^ 01

3 075 5 2 2 1 29 01

-3 U J !7 1 _9 11 Z9QJ J / 2 7 J u

3 0 0 Z9 1X 2 17 J u 26 2

-3 Q z97/

/, 9 J) ^n ft=^ 0J

2 843 2 0 4 1 31 44

9 9 J 9 11 •^9 JZ no

2 /HI 1i 9 9 "^9 JZ 64

2 733 \

-3 J z 7A

2 706 11

J

]^ 9 '\'\ 08

2 639 1 -2 0 4 33 94

2 4 ]^ 4 ]^ ^A ORuo

2 554 0

•3 9 3S \\

2 552 2 0 4 2 11 3

J

2 517 4 -3 2 3 35 65

2 510 3 0 0 4 35 75

2 472 4

-3

J J i 2 464 7 2 4 0 36 43

2 43S 4

-•3

.J 2 00

2 396 6

--3 4 SO

2 373 2 3 2 1 37 88

2 367 •3 •3 7 QR70

2 339 5 ]^ 4 2 JO HJ

2 ^30 9 -L 11 9 JO•^R U 1 2 288 RJ

AH

3J J 7 J J

2 287 3 2 4 1 39 36

2 254 2 2 1 3 39 96

2 232 3 -4 1 3 40 39

2 219 1 0 4 3 40 63

2 211 1 1 0 4 40 77

2 195 2 -2 3 4 41 09

2 189 1 1 5 1 41 21

2 178 1 3 1 2 41 42

2 174 1 1 1 4 41 50

2 101 2 -1 1 5 43 02

145
Phenobarbital , form III, C12H12N2O3 - (continued)

0 a(A) T1 2e(°) 0 \ - 1.540598A

Z . {Jo

J

1I 0 4 43 37

2.061 1 -2 5 2 43 89

2.053 2 -4 1 4 44 07

0 f\o£. z 3 2 44 45

0 (\f\Q Z . UUo 1 ~ 1 2 5 45 11

i . yo\) 0J L 5 1 45 80

1.976 1 0 6 0 45 89

1.971 1 -2 4 4 46 01

1 . 967 2 -4 2 4 46 12

1 n 0 0

1 . 9ij 4 3 2 46 97

T Q 0 A

1 1 3 4 47 05

1.898 1 -3 5 1 47 88

1.878 1 -1 3 5 48 43

1 0 "7 0

1 3 48 58

1 Q 1^ c: 1 . ODD Z -D 1 3

/. 0 UO

1.846 4 -4 1 5 49 33

11 6 2 49 54

1.805 1 2 6 0 50 53

1.799 2 1 1 5 50 72

1.732 1 2 6 1 52 82

1.684 1 -3 4 5 54 43

1.671 1 -4 5 1 54 91

1.651 2 -5 1 5 55 61

1.649 1 2 5 3 55 68

146
Potassium Barium Iron Titanium Oxide, Ki_i6Bao.72Feo.36Ti5,580i3

Structure

Monoclinic, C2/m (12), Z = 2. The structure was refined using data from a natural mineral found

in the Kimberley Division of Western Australia

[Bagshaw et al., 1977]. Electron microprobe

analysis gave the composition listed [ibid.].

Atom positions

Bagshaw et al. [1977]

2(a) 2 oxygen

4(i) 4 oxygen in each of 6 different sites

4(i) 3.72 titanium and 0.24 iron in each

of 3 different sites

4(i) 2.32 potassium and 1.44 barium

Lattice constants

a = 15.454(2) A

b = 3.8370(7)

c = 9.124(2)

p = 99.25(1)°

a/b = 4.0276

c/b = 2.3779

o (published values: a = 15.453(2) A,

b = 3.8368(7), c = 9.123(2), p = 99.25(1)°

[Bagshaw et al. , 1977]

.

Volume o 533.99 A3

Density

3.978 g/cm^

Thermal parameters

Isotropic B. estimated from U.. for individual

atoms

Scattering factors

K+, Ba2+, Fe°, Ti°, 0° [Cromer and Mann, 1968].

K, Ba , Fe and Ti factors were corrected for

dispersion [Cromer, 1965].

Scale factors (integrated intensities)

V

= 0.1046 X 10-3

I/I , (calculated) = 1.06 for reflection corundum

with hk£ = 310.

References

Bagshaw, A. N. , Doran, B. H., White, A. H., and

Willis, A. C. (1977). Aust. J. Chem. 30, 1195.

Cromer, D. T. (1965). Acta Crystallogr. 18,

17. Cromer, D. T. and Mann, J. B. (1968). Acta

Crystallogr. A24, 321.

Calculated Pattern (Peak heights)

d(A) 20(°) o 1.540598A

9 000 7 0 0 1 9 82

7 622 54 2 0 0 11 60

6 339 41 -2 0 1 13 96

5 401 10 2 0 1 16 40

4 498 33 0 0 2 19 72

4 180 1 -2 0 2 21 24

3 811 1 4 0 0 23 32

3 729 23 -4 0 1+ 23 84

3 630 7 2 0 2 24 50

3 324 5 4 0 1 26 80

3 171 14 -4 0 2 28 12

3 062 96 3 1 0 29 14

2 988 100 -3 1 1 29 88

2 959 68 -2 0 3 30 18

2 925 30 -1 1 2 30 54

2 815 82 1 1 2+ 31 76

2 703 44 4 0 2 33 12

2 653 26 -3 1 2+ 33 76

2 556 30 -6 0 1 35 08

2 425 2 3 1 2 37 04

2 383 11 -1 1 3+ 37 72

2 349 4 6 0 1 38 28

2 251 5 0 0 4+ 40 02

2 239 10 5 1 1 40 24

2 115 4 -6 0 3 42 72

2 092 52 -4 0 4 43 22

2 075 47 6 0 2 43 58

2 047 14 3 1 3 44 22

1 9952 11 -5 1 3 45 42

1 9602 7 -1 1 4 46 28

1 9187 59 0 2 0 47 34

1 8939 11 1 1 4+ 48 00

1 8604 2 2 2 0 48 92

1 8378 5 -6 0 4+ 49 56

1 8145 2 4 0 4 50 24

1 8038 14 7 1 1+ 50 56

1 7641 7 0 2 2+ 51 78

1 .7515 9 -5 1 4 52 18

1 7138 7 -7 1 3 53 42

1 7067 4 -4 2 1 53 66

1 .6961 2 2 2 2 54 02

1 .6927 1 2 0 5 54 14

1 .6649 8 7 1 2 55 12

1 .6615 6 4 2 1+ 55 24

1 .6419 3 -4 2 2 55 96

1 .6227 4 -3 1 5 56 68

1 .6164 4 0 2 3 56 .92

1 .6097 14 -2 2 3 57 18

1 .5964 5 1 1 5+ 57 .70

1 .5859 4 -8 0 4 58 12

147
Potassium Barium Iron Titanium Oxide Ki.i6Bao.72Feo.36Ti5,580i3 - (continued)

o d(A) I hk£

k - 2e(°) o 1.540598A

1.5643 16 4 2 2 59.00

1.5609 18 -7 1 4 59.14

1.5547 6 2 2 3 59 .40 1.5505 7 9 1 0 59.58

1 . 5346 20 -6 2 1+ 60 . 26

1.5254 5 10 0 0 60.66

1.5209 14 -10 0 2 60.86

1.5097 5 7 1 3 61.36

1.5009 10 0 0 6 61.76

Calculated Pattern (Integrated)

d(A) I hk£ 20(°) o K - 1.540598A

9 005 6 0 0 1 9 81

7 627 48 2 0 0 11 59

6 345 38 -2 0 1 13 95

5 407 9 2 0 1 16 38

4 503 33 0 0 2 19 70

4 183 1 -2 0 2 21 22

3 813 1 4 0 0 23 31

3 734 20 -4 0 1 23 81

3 721 8 1 1 0 23 89

3 630 7 2 0 2 24 50

3 325 5 4 0 1 26 79

3 172 14 -4 0 2 28 11

3 063 100 3 1 0 29 13

3 002 9 0 0 3 29 74

2 989 100 -3 1 1 29 87

2 960 66 -2 0 3 30 17

2 925 28 -1 1 2 30 54

2 818 44 3 1 1 31 73

2 815 48 1 1 2 31 77

2 704 48 4 0 2 33 11

2 655 18 -3 1 2 33 73

2 652 11 2 0 3 33 77

2 556 33 -6 0 1 35 07

2 426 2 3 1 2 37 03

2 384 4 -5 1 1 37 71

2 382 8 -1 1 3 37 73

2 350 4 6 0 1 38 27

2 260 1 -2 0 4 39 85

2 256 1 -3 1 3 39 93

2 251 4 0 0 4 40 02

2 239 10 5 1 1 40 24

2 115 3 -6 0 3 42 72

2 091 58 -4 0 4 43 22

2 075 52 6 0 2 43 57

2 047 16 3 1 3 44 21

o d(A) I hkJi 2e(°) o X - 1.540598A

1.9950 13 -5 1 3 45 43

1.9606 7 -1 1 4 4A 97 1.9292 1 -8 0 1 47 07

1.9185 69 0 2 0 47 35

1 .9087 4 -7 1 1 47 60

1 .9041 1 -3 1 4 47 73

1 .8948 3 7 1 0 47 Q7

1.8936 9 1 1 4 48 01

1.8605 1 2 2 0 48 92

1 . 8385 4 -6 0 4 49 54

1.8364 2 -2 2 1 49 60

1.8151 1 4 0 4 SO 22

1.8081 1 2 2 1 50 43

1.8073 8 8 0 1 50 45

1.8041 10 7 1 1 50 55

1.8023 2 6 0 3 50 60

1.7650 4 0 2 2 51 7S 1.7637 4 5 1 3 51 79 1.7518 10 -5 1 4 52 17

1 .7141 8 -7 1 3 53 41

1.7064 4 -4 2 1 53 67

1.6962 1 2 2 2 54

1.6930 1 2 0 5 54 13 1.6652 10 7 1 2 55 11 1.6617 1 4 2 1 55 23

1.6416 3 -4 2 2 55 97

1.6227 4 -3 1 5 JO oo 1.6165 3 0 2 3 56 92

1.6099 17 -2 2 3 57 17

1 .5968 5 1 1 5 57 69

1.5956 1 -6 0 5 57 73

1.5861 4 -8 0 4 JSRo 12 1.5668 5 -9 1 1 58 90

1.5652 1 6 0 4 58 96

1 .5646 14 4 2 2 58 .99

1.5612 12 -7 1 4 59 13 1.5544 4 2 2 3 59 42

1.5503 5 9 1 0 59 59

1.5371 7 -9 1 2 60 15

1 .5360 12 4 0 5 60 20

1.5344 13 -6 2 1 60 27 1.5337 2 -5 1 5 60 30

1.5253 3 10 0 0 60 .66 1.5209 13 -10 0 2 60 86

1.5197 2 -2 0 6 60 91

1.5099 5 7 1 3 61 .35 1.5009 12 0 0 6 61 .76

148
Procaine Hydrochloride, C13H21CIN2O2

Synonyms

1. Novocaine hydrochloride

2 . p-Aminobenzoyldiethylaminoethanol

hydrochloride

3. 2-Diethylaminoethyl p-aminobenzoate

hydrochloride

CAS registry no. 51-05-8

Structure

Orthorhombic , Pcab (61), Z = 8. The structure

was studied by Beall, Herdklotz and Sass [1970].

The parameters used here are from the refinement

by Dexter [1972] .

Atom positions

All atoms were in the general positions 8(c)

[Dexter, 1972].

Lattice constants

a = 25.019(1) A

b = 8.3060(5)

c = 14.193(1)

o (published values: a = 25.017(1) A,

b = 8.3050(5), c = 14.192(1) [Dexter, 1972])

CD cell: a = 14.193(1) A, b = 25.019(1),

c = 8.3060(5); sp. gp . Pcab; a/b = 0.5673;

c/b = 0.3320

Volume o 2949.4 a3

Density

(calculated) 1.229 g/cm^

Thermal parameters

Isotropic: hydrogen atoms, overall B = 4.0

[Dexter, 1972].

Isotropic B. for other atoms, estimated from

U . . for each, atom

.

Scattering factors

cO, H°, N°, 0°, or [International Tables,

1962]

Scale factors (integrated intensities)

Y

= 0.5173 X 10"3

I/I . (calculated) = 0.601, for reflection corundum

with hk£ =113.

Additional patterns

1. PDF card 27-1975 [Wang, P. Polytechnic Inst,

of New York, 1975]

2. Folen [1975]

References

Beall, E., Herdklotz, J., and Sass, R. L. (1970). Biochem. Biophys. Res. Commun.

39, 329.

Dexter, D. D. (1972). Acta Crystallogr. B28, 77. Folen, V. A. (1975). J. Forensic Sci. 20, 348.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Calculated Pattern (Peak heights)

d(A) I hkJ? 20(°) o A - 1.540598A

12 51 7 2 0 0 7 06

7 09 6 0 0 2 12 48

6 89 35 1 1 1 12 84

6 22 37 2 1 1 + 14 22

5 434 79 3 ] 1 16 30

5 401 66 0 1 2 16 40

4 951 4 2 1 2 17 90

4 692 7 4 0 2 18 90

4 423 16 2 0 3 20 06

4 153 59 0 2 0 21 38

4 100 33 5 1 1 21 66

4 055 100 1 1 3 21 90

3 9039 28 2 1 3 22 76

3 7954 2 2 2 1 23 42

3 7171 18 3 2 0 23 92

3 6688 16 5 1 2 24 24

3 6015 9 6 1 1 24 70

3 5478 24 0 0 4 25 08

3 4347 6 4 1 3 25 92

3 4140 4 2 0 4 26 08

3 3608 3 4 2 1 26 50

3 2925 4 6 1 2+ 27 06

3 2618 15 0 1 4 27 32

3 2362 8 1 1 4 27 54

3 1975 17 7 1 1 27 88

3 1752 31 5 1 3 28 08

3 1272 15 6 0 3+ 28 52

3 0953 22 1 2 3 28 82

3 0275 3 2 2 3 29 48

2 9781 2 7 1 2 29 98

2 9229 9 3 2 3+ 30 56

2 8662 5 8 1 1 31 18

2 7929 2 4 2 3 32 02

2 7677 1 2 0 5 32 32

2 7170 3 6 2 2 32 94

2 6979 12 0 2 4+ 33 18

2 6483 10 5 2 3 33 82

2 6079 3 8 0 3 34 36

2 5788 15 0 3 2+ 34 76

2 5253 6 2 3 2 35 52

2 4927 6 4 3 1 + 36 00

2 4702 3 9 1 2 36 34

2 .4650 3 10 0 1 36 42

2 3781 2 1 3 3 37 80

2 .3612 4 5 1 5+ 38 08

149
Procaine Hydrochloride, Ci3H2iClN202 - (continued)

o

I tiki \

- 2e(°) o 1.540598A

2.3470 6 2 3 3+ 38. 32

2.3019 2 9 1 3+ 39 10 2.2929 3 5 3 2 39. 26

2 . 2762 5 6 3 1+ 39 56

2.2652 5 1 1 6+ 39 76

2.2587 5 6 1 5 J39y 88

2.2109 1 10 0 3 40 78

2.1934 2 6 3 2+ 41 12

2 . 1822 3 0 3 4 41 34

2.1436 2 7 1 5+ 42 12

2.0907 1 7 3 2 43 24

2.0851 2 12 0 0 43 36

2.0769 2 0 4 0 43 54

2.0439 4 10 0 4+ 44 28

2.0283 1 2 2 6+ 44 64

1.9952 3 11 2 0+ 45 42

1.9903 3 11 1 3+ 45 54

1.9594 2 7 2 5 46 30

1 .9318 1 9 1 5+ 47 00

1.9179 1 5 4 0+ 47 36

1.8991 2 8 3 3+ 47 86

1.8582 1 13 1 1+ 48 98

1.8540 1 3 4 3 49 10

1 . 8385 2 10 3 1+ 49 54

1.8344 2 5 1 7+ 49 66

1.8166 1 1 2 7 50 18

1.8125 2 13 1 2 50 30

1.7978 3 0 3 6+ 50 74

1 . 7899 4 6 3 5+ 50 98

1.7814 3 7 4 1+ 51 24

1.7776 2 5 4 3+ 51 36

1.7566 1 2 0 8+ 52 02

1.7429 2 13 1 3+ 52 46

1 . 7300 2 1 1 8+ 52 .88 1.7120 2 5 2 7+ 53 .48

1.7073 2 4 0 8 53 . 64

1.6392 2 5 1 8+ 56 .06 1.6280 1 1 2 8 56 .48

1 . 6222 2 2 3 7+ 56 .70 1.6180 1 3 5 1+ 56 .86

1 .6040 1 2 5 2+ 57 .40 1.5667 2 5 5 1+ 58 .90 1.5600 1 0 4 6+ 59 .18 1.5547 1 10 3 5+ 59 .40

Calculated Pattern (Integrated)

d(A) I hk£ 2e(°) o k - 1.540598A

12. 51 2 0 0 7.06

7. 10 5 0 0 2 12.46

6. 89 33 1 1 1 12.84

6. 25 22 4 0 0 14.15

6 22 2 I I 14. 23

6. 17 5 2 0 2 14.34

5. 436 67 3 1 1 16.29

5 395 48 0 1 2 16.42

4 954 4 2 1 2 17.89

4 713 4 I 18 .81

4 692 7 4 0 2 18.90

4 425 15 2 0 3 20.05

4 153 58 0 2 0 21.38

4 103 21 5 1 1 21.64

4 097 2 1 2 0 21 . 67

4 085 1 4 1 2 21.74

4 057 100 1 1 3 21.89

4 001 4 6 0 1 22.20

3 9415 1 2 2 0 22.54

3 9362 \ ]^ 2 22 .57

3 9054 28 2 1 3 22.75

3 7977 1 2 2 1 23.41

3 7176 17 3 2 0 23.92

3 6873 9 3 1 3 24.12

•5J 6689 5 2 24.24

3 6044 8 6 1 1 24.68

3 5843 2 0 2 2 24.82

3 5482 25 0 0 4 25.08

3 4353 5 4 1 3 25.91

4136 3 2 0 4 26.08

3 3614 3 4 2 1 26.50

3 2993 2 6 1 2 27.00

3 2931 1 3 2 2 27.06

3 2630 15 0 1 4 27.31

•3 9^S6 i JJ u 7 \ 4 27 . 55

3 1986 14 7 1 1 27.87

3 1764 31 5 1 3 28.07

3 1573 2 2 1 4 28.24

3 1282 8 6 0 3 28.51

3 1274 6 8 0 0 28.52

3 1177 1 5 2 1 28.61

3 0971 22 1 2 3 28.80

3 0862 2 4 0 4 28.91

3 0282 2 2 2 3 29.47

2 9797 2 7 1 2 29.96

2 9425 1 6 2 0 30.35

2 9231 9 3 2 3 30.56

2 9139 3 5 2 2 30.66

2 .8665 5 8 1 1 31.18

2 7927 2 4 2 3 32.02

150
Procaine Hydrochloride , C13H21CIN2O2 - (continued)

d(A) I hkl 20(°) o k - 1.540598A

2 7682 1 2 0 5 32 31

2 7181 2 6 2 2 32 93

2 7016 1 1 3 1 33 13

2 6977 9 0 2 4 33 18

2 6973 3 7 1 3 33 19

2 6822 4 1 2 4 33 38

2 6610 4 7 2 1 33 65

2 6482 10 5 2 3 33 82

2 6371 1 2 2 4 33 97

2 6089 2 8 0 3 34 35

2 5849 5 4 0 5 34 68

2 5793 13 0 3 2 34 75

2 5668 4 3 2 4 34 93

2 5567 3 3 1 5 35 07

2 5309 1 7 2 2 35 44

2 5262 5 2 3 2 35 51

2 5019 4 10 0 0 35 86

2 4987 1 6 2 3 35 91

2 4924 4 4 3 1 36 01

2 4712 2 9 1 2 36 33

2 4639 1 10 0 1 36 44

2 3880 1 5 3 1 37 64

2 3787 2 1 3 3 37 79

2 3666 2 5 1 5 37 99

2 3622 2 10 1 1 38 06

2 3471 4 2 3 3 38 32

2 3465 2 6 0 5 38 33

2 3028 9 1 3 39 08

2 2926 5 3 2 39 27

2 2801 9 2 1 39 49

2 2767 4 6 3 1 39 55

2 2750 0 1 6 39 58

2 2657 3 1 1 6 39 75

2 2650 6 2 4 39 76

2 2581 6 1 5 39 89

2 2117 1 10 0 3 40 77

2 1936 6 3 2 41 12

2 1828 0 3 4 41 33

2 1473 7 1 5 42 04

2 1431 10 2 0 42 13

2 .0916 7 3 2 43 22

2 .0849 12 0 0 43 36

2 .0765 0 4 0 43 55

2 .0486 1 2 6 44 17

2 .0447 10 0 4 44 26

2 .0430 6 2 5 44 30

1 .9971 6 1 6 45 37

1 .9949 2 11 2 0 45 43

1 .9902 2 11 1 3 45 54

1 .9598 2 7 2 5 46 29

d(A) I hk£ 20(°) 0 X - 1.540598A

1.9317 I 9 1 5 47 00

1.9179 I 5 4 0 47 36

1.8987 8 3 3 47 87

1.8587 1 13 1 1 48 97

1 .8538 3 4 3 49 10

1.8430 I 6 4 1 49 41

1.8406 I 10 3 1 49 48

1.8381 11 2 3 49 55

1.8172 1 1 2 7 50 16 1.8127 2 13 1 2 50 30

1.7985 2 0 3 6 50 72

1.7901 3 6 3 5 50 98

1.7876 1 4 4 51 05

1.7813 1 7 4 1 51 25

1 . 7774 ^ 5 4 3 51 36

1.7462 13 2 0 52 35

1.7430 13 1 3 52 46

1.7308 I 1 1 8 52 85

1.7121 5 2 7 53 48

1 . 7068 4 0 8 53 66

1.6392 5 1 8 56 06

1.6323 1 3 7 56 32

1.6280 1 2 8 56 48

1.6220 2 3 7 56 71 1.6041 2 5 2 57 40

1.5670 5 5 1 58 89

1.5667 13 2 4 58 90

151
Psilocin, C12H16N2O

Synonyms

1 . 3-(2-(Diraetiiylatnino)ethyl)-indol-4-ol

2 . 4-Hydroxy-N,N-diinethyltryptainine

CAS registry no. 520-53-6

Structure

Monoclinic, P2]^/c (14), Z = 4. The structure

was determined by Petcher and Weber [1974].

Atom positions

All the atoms were in general positions 4(e).

For H(7), the value 0.273 was used for "2"

as given in the Supplementary Publ. #SUP20980,

referred to by Petcher and Weber [1974]. Bond

length calculations indicated that the value

of 0.014 for "z" for H(12) should be used.

Lattice constants

a = 10.60(3) A

b = 8.53(2)

c = 12.51(3)

P = 91.25(30)°

[Petcher and Weber, 1974]

CD cell: a = 12.51(3) A, b = 8.53(2),

c = 10.60(3), P ^ 91.25(30)°; sp. gp . P2i/a;

a/b - 1.4665, c/b = 1.2426

Volume o 1131. A^

Density

(calculated) 1.200 g/cm^

(measured) 1.19 [Petcher and Weber, 1974]

Thermal parameters

Isotropic B. estimated from 6.. for individual

1

'^11 atoms.

Scattering factors

Zero ionization [International Tables, 1962]

Scale factors (integrated intensities)

Y ~ 3.259 X 10-3

'^'^ (calculated) = 1.06 for reflection

corundum

with hk£ =112.

Additional pattern

1. PDF card 13-981 [Physical Data of Indole

and Dihydroindole Alkaloids , edited by

Neuss, Eli Lilly and Co., 1962]

References

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Petcher, T. J. and Weber, H. P. (1974).

J. Chem. Soc. Perkin Trans. 2, 946.

Calculated Pattern (Peak heights)

d(A) I hk£

\

- 20(°) 0 1.540598A

10.59 51 1 0 0 8.34

7 . 04 10 0 \ \ 12.56

6.64 6 1 1 0 13.32

6.25 1 0 0 2 14.16

5.89 5 -1 1 1 15.02

5.83 9 1 1 1 15.18

5 4^ 2 -\ 0 2 16 . 30

5.30 22 2 0 0 16.72

5.04 12 0 1 2 17.58

4.58 33 -1 1 2 19.36

4.52 100 1 1 2 19.62

4.26 22 0 2 0 20.82

4.21 21 2 1 1 21.10

4.08 4 -2 0 2 21.74

4.00 3 2 0 2 22.22

3.96 6 1 2 0 22.46

3 . 76 47 1 2 1 23.64

3.62 2 2 1 2 24.56

3.51 2 1 1 3 25.36

3.33 9 1 2 2 26.74

3.26 1 3 1 0 27.32

3 . 20 5 2 2 1 27 .86 3.09 1 -2 1 3 28.90

3.05 2 3 0 2 29.30

2.934 4 0 1 4 30.44

2.917 6 2 2 2 30.62

2 . 857 5 1 2 3 31.28

2.773 5 0 3 1 32.26

2.746 2 1 3 0 32.58

2.648 1 3 2 1 33.82

2.615 2 -2 2 3 34.26

u i. Q 35 . 76

2.479 1 3 2 2 36.20

2.461 2 -2 3 1+ 36.48

2.443 2 1 2 4 36.76

2.367 1 -3 0 4 37.98

Z . J 1 / 1 0z. D 2+ 38 . 84

2.281 1 -3 1 4 39.48

2.261 2 2 2 4 39.84

2.207 1 4 2 1 40.86

2.138 1 2 3 3 42.24

t; J 0 0 42.62

2.079 1 3 3 2 43.50

2.043 1 -4 0 4 44.30

2.018 1 0 4 2 44.88

1.995 2 -4 2 3+ 45.42

1.955 1 -2 0 6 46.42

1.945 1 3 3 3 46.66

1.796 1 3 3 4+ 50.80

1.669 1 -3 3 5+ 54.96

1.665 1 2 4 4 55.10

152
Psilocin, Hie^aO •" (continued)

Calculated Pattern (Integrated)

d(A) I hkJJ 20(°) o A - 1.540598A

10 60 47 1 0 0 8 34

7 05 10 0 1 1 12 55

6 64 5 1 1 0 13 31

6 25 1 0 0 2 14 15

5 90 4 -1 1 1 15 00

5 84 8 1 1 1 15 17

5 44 1 -1 0 2 16 29

5 34 1 1 0 2 16 60

5 30 21 2 0 0 16 72

5 04 12 0 1 2 17 57

A 59 28 -1 1 2 19 34

4 52 100 1 1 2 19 61

4 50 1 2 1 0 19 71

4 26 18 0 2 0 20 81

4 26 3 -2 1 1 20 83

4 21 20 2 1 1 21 08

4 09 3 -2 0 2 21 73

4 00 3 2 0 2 22 21

3 96 6 1 2 0 22 45

3 76 51 1 2 1 23 62

3 75 1 0 1 3 23 74

3 62 2 2 1 2 24 56

3 51 2 1 1 3 25 35

3 36 2 -1 2 2 26 54

3 33 10 1 2 2 26 74

3 26 1 3 1 0 27 30

3 20 5 2 2 1 27 86

3 09 1 -2 1 3 28 90

3 05 2 3 0 2 29 28

3 03 1 2 1 3 29 45

2 936 4 0 1 4 30 42

2 918 6 2 2 2 30 62

2 858 6 1 2 3 31 27

2 773 5 0 3 1 32 26

2 746 2 1 3 0 32 58

2 649 1 3 2 1 33 81

2 616 2 -2 2 3 34 25

2 510 1 -3 2 2 35 74

2 509 6 1 3 2 35 76

2 479 1 3 2 2 36 20

2 462 2 -2 3 1 36 47

2 444 2 1 2 4 36 75

2 367 1 -3 0 4 37 98

2 317 1 2 3 2 38 83

2 281 1 -3 1 4 39 48

2 262 3 2 2 4 39 83

2 208 1 4 2 1 40 84

2 .138 1 2 3 3 42 24

2 .119 2 5 0 0 42 62

2 .079 1 3 3 2 43 50

o

T1 nKJ6 X - 1.540598A

o r\ /. 0

1

r\U

1 . y y D 0 1.994 1 5 0 2 45.45

± . J "-t \ 0 1.945 1 3 3 3 46.66

1.796 1 3 3 4 50.80

1.782 1 2 4 3 51.23

1.666 1 2 4 4 55.09

153
Psilocybin Methanolate, Ci3H2iN204P

Synonyms

1 . Indocybin

2 . 3- [2- (Dimethylamino) ethyl ] indol-4-ol

dihydrogen phosphate methanolate

CAS registry no. 520-52-5

Structure

Monoclinic, P2i/c (14), Z = 8. The structure

was determined by Weber and Petcher [1974].

Atom positions

All atoms were in general positions 4(e).

Lattice constants

a = 12.64(1) A

b = 29.11(2)

c = 8.848(6)

P = 107.37(2)°

a/b = 0.4342

c/b = 0.3040

o (published values: a = 12.64(1) A,

b = 29.11(2), c = 8.847(6), p = 107.37(2)°

[Weber and Petcher, 1974])

Volume o 3107. A^

Density

(calculated) 1.352 g/cm^

(measured) 1.34 [Weber and Petcher, 1974]

Thermal parameters

Isotropic, for hydrogens [Weber and Petcher,

1974]. For all other atoms, B. were estimated

for 6. . for individual atoms.

Scattering factors

Zero ionization [International Tables, 1962]

Scale factors (integrated intensities)

V

= 0.5540 X 10"^

I/I , (calculated) = 0.455 for reflection corundum

with hkH = 120.

Additional patterns

1. PDF card 13-982 [Physical Data of Indole

and Dihydroindole Alkaloids edited by

Neuss, Eli Lilly and Co., 1962]

2. Folen [1975]

References

Folen, V. A. (1975). J. Forensic Sci. 20, 348.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Weber, H. P. and Petcher, T. J. (1974). J. Chem. Soc. Perkin Trans. 2, p. 942.

Calculated Pattern (Peak heights)

d(A) I bkZ 26(°) o X - 1.540598A

14 52 1 0 2 0 6 08

12 07 2 1 0 0 7 32

11 13 2 1 1 0 7 94

9 28 100 1 2 0 9 52

8 11 24 0 1 1 10 90

7 56 4 1 3 0 11 70

7 27 41 0 4 0+ 12 16

7 11 74 -1 2 1 12 44

6 23 5 -1 3 1+ 14 20

5 98 38 1 1 1 14 80

5 63 14 1 2 1 15 72

5 51 50 0 4 I 16 08

5 43 14 -1 4 1 16 32

5 24 16 1 5 0 16 90

5 17 15 1 3 1 17 14

4 97 8 -2 3 1 17 82

4 79 3 0 5 1 18 50

4 74 2 -1 5 1 18 72

4 68 3 1 4 1 18 96

4 64 2 2 4 0 19 10

4 50 49 1 6 0 19 72

4 367 30 -1 1 2 20 32

4 283 7 2 1 1 20 72

4 219 35 0 0 2+ 21 04

4 172 42 -1 6 1+ 21 28

4 096 17 -3 1 1 21 68

4 041 46 -2 1 2+ 21 98

3 983 18 -3 2 1+ 22 30

3 955 15 2 3 1 22 46

3 928 19 1 7 0+ 22 62

3 870 16 0 3 2 22 96

3 779 32 2 6 0+ 23 52

3 708 18 -1 7 1+ 23 98

3 657 30 1 0 2 24 32

3 599 11 -3 4 1 24 72

3 556 50 -2 4 2 25 02

3 450 11 -3 1 2 25 80

3 424 10 2 7 0+ 26 00

3 376 5 -2 7 1+ 26 38

3 339 6 0 8 1+ 26 68

3 309 4 3 5 0 26 92

3 266 37 1 4 2+ 27 28

3 184 2 0 6 2 28 00

3 149 3 -3 6 1 28 32

3 125 4 1 8 1+ 28 54

3 097 12 1 5 2 28 80

3 019 9 0 9 1+ 29 56

3 000 8 4 1 0+ 29 76

2 953 8 4 2 0 30 24

2 921 2 1 6 2+ 30 58

154
Psilocybin Methanolate, C13H21N2O4P - (continued)

0 dCA) 1 A

20(°) 0 1.540598A

2.895 6 -4 0 2 30 86

0 000 0

A

i Z+ 31 00

0 0 c 0 A

1 y

1 1 i + 31 34

2 . 819 2

A z+ 31 72

2 . 776 3

/ -it 3 Z+ 32 22

2.741 5 -1 10 1 32 64

2 . oyo 3 -z AH 33 18

2 . Ob / 2

0 -J 1 2 33 58

2.018 0 0 34 22

2 . 0 1

1

0

1 y z 34 32

2.592 4 2 9 1+ 34 58

2 . 5o4 A 2 1+ 34 96

2 . 548 3 -3 9 1+ 35 20

2.535 3 0 5 3+ 35 38

0 CIO 2.513 A / / 1+ 35 70

2.490 2 1 3 3+ 36 04

2 . 'tD2 2 -i r 5 35 46

2 . 'to Q 1i 36 72

0 /i 0 A C3 U D 5 36 90

0 A 1 Q 2 . Hi J

c U U+ 37 24

2.398 2 -5 2 2+ 37 48

Z . J /o J

cJ

1 J. i + 37 80

0 0 T 0 03 -z lU z+ 37 90

z . jhI 2 5 3

A_i. 38 42

1,511 1 -4 A 0 38 66

2.319 2 -5 5 1 38 80

2 . 290 / 5

14 0+ 39 32

0 0 7 A Z -z Q '3-1- 39 68

z . zuz z 1 i J 40 96

z . ly

0

z

/. "3-1- 41 12

2.189 4 1 7 3+ 41 20

2.173 2 -5 cD 2+ 41 52

2.160 2 -5 7 1+ 41 78

0 1 A A J 2

c J+ 42 20

l.Xlb 1 -1 12 2+ 42 48

2.118 1 4 8 1+ 42 .66

2.103 1 1 13 1+ 42 .98

Calculated Pattern (Integrated)

d(A) I hk£ 20(°) 0

A. - 1.540598A

14.55 1 0 2 0 6.07

12.06 2 1 0 0 7.32

11.14 2 1 1 0 7.93

9.29 100 1 2 0 9.51

8.11 24 0 1 1 10.90

d(A) I hk£ 2e(°) o A - 1.540598A

71 . DO qJ

1i q n 1 i . 0 7

1 n AU 9 11 19 11 7.28 31 0 4 0 12. 15 7.11 74 -1 2 1 12.43

A 0/. D . ZH 5 i 1T /. 17

0z11 A A\j 1 A 9n

11 0

z. AU

AU 1 A A7 5.98 39 1 1 1 14.79

5.68 5 -2 1 1 15.58

J . Oh 1iZ0 1i 9Z

1i

1 '^ 7 1 1 J . / 1

D . J i

t^O J z A A i 10 . UD

1 i - 1i 1

1 A '51 ID , J 1 5.24 16 1 5 0 16.90

5.17 15 1 3 1 17. 13

D . iZ i Z A\) 1 7 "^A

A Q7 Q0 _oz. 0 11 171 / . 0 z. AU

c. 1i 1ft ^Ci 4.74 1 -1 5 1 18.71

4.68 2 1 4 1 18.94

0z. A AU 1 Q 10

11 0z - z9 A 1i1xyQ . JR7/ D 1 1 D A 1 Q 71 1 y . / i 4.368 32 -1 1 2 20.32

4.287 5 2 1 1 20.70

AH 0 0 7 . ZZ / 1 1 _ 11 Z9 z9 0Z 1i . AAUU

L 00 0 0

'\ Z Jj AU

AU0z Z91i . 09u z.

i D z0 J AU 01 1

Q

z 1 . ly

4.179 14 0 1 2 21.25

4. 170 23 -1 6 1 21.29

A 1 ^A D z9 9Z

1i 91 "^7 Z i . J /

A 1 A 7 0 z

c i Z01i . AODZ

A 1 m 1 A _ 0

1 i 0Z 1i . ARDJ 4.078 8 -2 0 2 21.78

4.055 26 0 2 2 21.90

J J- - 0z

1i 9Z z0 1i . QQy y

AH AO 1

. UZ i i 0

Q nu A ZZ99 . OQ\Jy AH . 091 UZ i A - 1i 0 0z 99z z. . OQu 7 3.984 8 -3 2 1 22.30

3.983 5 3 1 0 22.30

5 Q R7 1 A z J. 0ZZ0 /i R . 4

J

0 Q Q 0 J . y oz i i

1i 7 A

u ZZ9 9 A A . DU

0 Q 0 7 5 . yz / 7 z9z9z ZZ9 9 A 9 . D J 3.872 16 0 3 2 22.95

3.810 4 -3 3 1 23.33

0 0 n A

y 1 D 1 zj . jy

q 7 Rn Z49 A z 0

A

U

9 "5 ^ 1 2 J . J i ^ 7 7 Q7 _ -1 A 9 Zo . DH

q 7 Q

1

cDA

u

7 11 9 0 Q q 3.724 2 2 4 1 23.88

3.715 8 3 3 0 23.94

3.705 10 -1 7 1 24.00

3.659 33 1 0 2 24.31

3.631 2 1 1 2 24.50

3.600 8 -3 4 1 24.71

3.557 57 -2 4 2 25.01
Psilocybin Methanolate, C13H21N2O4P - (continued)

d(A) I hk£ 2Q(°) o \ - 1.540598A

3.520 1 3 4 0 25.28

3.519 2 -1 5 2 25.29

3.476 1 -3 0 2 25.61

3.451 11 -3 1 2 25.79

3.438 2 1 7 1 25.89

3.424 3 1 3 2 26 . 00

3.424 5 2 7 0 26.00

3.418 1 0 5 2 26.05

3.381 1 -3 2 2 26.34

3.378 2 -2 7 1 26.36

3 . 375 2 -3 5 1 26 . 39

3.342 3 0 8 1 26.65

3.340 3 -2 5 2 26.67

3.323 2 -1 8 1 26.81

3.309 2 3 5 0 26.93

3 . 272 1 -3 3 3.269 32 1 4 2 21 .2(> 3.266 10 -1 6 2 27.28

3.251 7 3 1 1 27.41

3.232 2 2 6 1 21.57

3 . 185 1 0 6 2 21 .99 3.150 2 -3 6 1 28.31

3.127 3 1 8 1 28.52

3.098 13 1 5 2 28.79

3.083 3 -4 2 1 28.94

3 . 081 5 -2 08 1 28 . 95

3.028 4 -1 7 2 29.48

3.020 7 0 9 1 29.55

3.000 6 4 1 0 29.76

3.000 2 -4 3 1 29.76

2.963 1 0 7 2 30 . 14 2.953 9 4 2 0 30.24

2.897 5 -4 0 2 30.84

2.883 3 -4 1 2 31.00

2.880 2 4 3 0 31.03

2.859 2 1 9 1 31 . 26

2.852 2 3 5 1 31.34

2.848 1 -2 2 3 31.38

2.824 2 -2 9 1 31.66

2.818 2 2 4 2 31.72

2.783 1 -2 3 3 32.14

2.776 1 -4 3 2 32.22

2.742 5 -1 10 1 32.64

2.728 1 -1 4 3 32.80

2.698 2 -2 4 3 33.18

2.667 3 -3 7 2 33.58

2.628 1 1 10 1 34.09

2.618 2 -3 3 3 34.23

2.610 2 -1 9 2 34.34

2.599 1 -2 5 3 34.48

0

J /" A \ d(A) I hk£

A

- 26(°) 0 1.540598A

2.592 3 2 9 1 34.57

2.566 2 1 1 3 34.94

2.564 3 4 2 1 34.97

2.549 1 -3 9 1 35 . 17 2.547 1 -3 4 3 35.21

2.537 1 1 2 3 35.35

2.534 1 0 5 3 35.39

2.516 1 -1 6 3 35.66

2.513 1 -3 08 2 35 .69 2.513 2 -4 7 1 35.70

2.490 2 1 3 3 36.04

2.463 1 -3 5 3 36.45

2.447 2 -4 1 3 36.70

2 . 446 1 -5 3 1 36 . 71 2.435 5 0 6 3 36.89

2.426 1 0 12 0 37.03

2.423 1 1 9 2 37.07

2.413 1 5 0 0 37.24

2.411 1 3

/ z i / . Zo 2.388 1 -5 4 1 37.64

2.382 1 -3 10 1 37.74

2.377 2 4 5 1 37.81

2.369 1 -2 10 2 37.95

2.341 2 5 3 0 38.41

2.327 1 -4 4 3 38.67

2.319 1 -5 5 1 38.81

2.295 2 4 6 1 39.23

2.290 3 5 4 0 39.31

2 . 278 1 1 10 2 on CO 2.270 1 -2 8 3 39.67

2.266 1 -4 8 2 39.74

2.202 1 1 13 0 40.96

2.194 2 2 4 3 41.11

2. 194 2 -1 0 4 41.11

2.190 1 1 7 3 41.19

2.184 1 -2 2 4 41.31

2.173 1 -5 6 2 41.52

2.160 1 -5 7 1 41.78

2. 140 2 2 5 3 42.20

2.126 1 -1 12 2 42.48

2.103 1 1 13 1 42.98

156
Sodium Barbital , C gHiiNgNaOa

Synonyms

1. Sodium 5 ,5-diethylbarbiturate

2. Soluble barbital

3. Barbitone sodium

4. Sodium malonylurea

CAS registry no. 144-02-5

Structure

Orthorhombic, P2i2i2i (19), Z = 4. The structure

was determined by Berking and Craven [1971].

It is isostructural with potassium barbital

[Berthou et al. , 1962]

.

Atom positions

All atoms were in general positions 4(a)

[ibid. ]

.

Lattice constants

a = 6.724(1) A

b = 11.951(2)

c = 12.130(2)

o (published values: a = 6.724(1) A,

b = 11.950(2), c = 12.129(2) [Berking and

Craven, 1971])

CD cell: a = 11.951(2) A, b = 12.130(2),

c = 6.724(1); sp. gp. P2i2i2i; a/b = 0.9852,

c/b = 0.5543

Volume o 974.75 A3

Density

(calculated) 1.405 g/cm^

(measured) 1.408 g/cm^ [Berking and Craven,

1971]

Thermal parameters

Isotropic for hydrogen atoms, anisotropic for

non-hydrogen atoms [Berking and Craven, 1971]

Scattering factors

C°, hO, NaO, nO, 0°

1962]

[International Tables,

Scale factors (integrated intensities)

y = 1.519 X 10-2

I/I , (calculated) = 0.877 for reflection corundum

with hkJl = Oil

Additional pattern

1. PDF card 9-512 [Parkes, E. B. , South-Western

Forensic Science Lab., Westbury on Trym,

Bristol 9, Eng.]

References

Berking, B. and Craven, B. M. (1971). Acta

Crystallogr. B27, 1107.

Berthou, J., Cavelier, C, Marek, D. , Rerat, B. , and Re'rat, C. (1962). C. R. Acad. Sci. 255,

1632.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Calculated Pattern (Peak heights)

d(A) hk£ 20(°) o 1.540598A

8 50 100 0 1 1 10 40

06 26 0 0 2 14 60

Q7 1 7 0 2 0 14 82

OJ 6SuJ ;i J

1

R

X J 12

36 0 2 \ 16 54

5 28 8 1 1 1 16 78

4 J U J 5 \ 0 2 1X Qy 70

4 ^ J J S

1

J -I 0 2 2 20 86

4 211 30 1 2+ 21 08

3 783 g 0 3 93 50

3 596 4 1 2 2 24 74

464 4 \ 0

•3 9S 70

3 427 2 \ 3 0 25 98

3 329 30 0 3 2+ 26 76

3 236 4 2 \ 0+ 27 54

3 127 27 2 1 1 28 52

•J W J ^ 0 0 4 9Q 44

2 986 Q7 0 4 0+ 9Q QOy \j 2 930 3 2 2 0 "HO 48

2 901 3 0 4 \ 30 80

2 838 16 0 3 3 31 50

2 764 \ 0 4 32 36

2 693 3 \ 4 33 24

2 664 6 \ 4 33 62

2 638 4 2 2 2 96

2 614 8 1 3 3 34 28

0 11 0 4 1 u 4Qn 1

J. 4

0 04

7 n /,H

-3 ^7 40

0 0z. 0 ^7 QOy\j

2 3446 2 0 5 1 38 36

2 9707 t;J 11 Q AH J y uu

2

/. 11 4

•3 J y 74

2 9S99 0 11 0+ 40 00

2 2415 4 \ 1 J 40 90

2 2234 1 0 5 2 40 54

2 2140 3 40 79

2 2026 7 J

11 AO QA

0 1679 AH

"3 1 H 1 AA

0 1 074 O£. 9 9 A9 oo

2 .0679 5 3 2 1 43 74

2 .0581 3 0 5 3 43 96

2 .0291 5 1 4 4 44 62

1 9804 3 1 3 5 45 78

1 .9602 1 2 3 4+ 46 28

1 9538 2 3 3 0 46 44

1 .9349 2 3 1 3+ 46 92

1 .8924 2 0 6 2 48 04

1 .8865 3 1 6 1 48 20

1 .8777 2 0 5 4 48 44

157
Sodium Barbital, C8HiiN2Na03 - (continued)

o d(A) I hk£. A

- 2e(°) o 1.540598A

1.8683 2 2 2 5 48 7'' 1.8589 3 3 3 2 48 96

1 . 8420 2 1 2 6 49 44

1 . 7985 2 Z 50 72

1.7737 1 3 4 1 51 48

1.7584 1 3 3 3 51 96

1.7547 2 2 5 3 52 08

1.7410 1 1 3 6 52 52

1 . 7324 1 2 0 6 52 80

1.7270 1 1 6 3+ 52 98

1.7191 1 3 4 2 53 24

1.7150 2 2 1 6+ 53 38

1.6615 1 1 1 7+ 55 24

1.6489 2 2 6 2 55 70

1.6392 3 3 4 3+ 56 06

1.6159 1 1 6 4+ 56 94

1.6040 1 4 2 1+ 57 40

1.5784 1 3 5 2+ 58 42

1.5730 1 0 7 3 58 .64

Calculated Pattern (Integrated)

d(A) I hk£ 20(°) o k - 1.540598A

8.51 100 0 1 1 10. 38

6.06 25 0 0 2 14. 59

5.98 12 0 2 0 14 81

5.88 8 1 0 1 15 05

5.86 61 1 1 0 15 11

5.36 55 0 2 1 16 52

5.28 5 1 1 1 16 79

4.504 6 1 0 2 19 70

4.257 53 0 2 2 20 85

4.214 24 1 1 2 21 06

4. 191 17 1 2 1 21 18 3.785 10 0 3 1 23 49

3.597 4 1 2 2 24 73

3.465 5 1 0 3 25 69

3.427 1 1 3 0 25 98

3.362 1 2 0 0 26 49

3.349 12 0 2 3 26 60

3.330 20 0 3 2 26 75 3.328 12 1 1 3 26 77 3.298 1 1 3 1 27 01

3.240 2 2 0 1 27 51

3.236 2 2 1 0 27 .54

3.127 32 2 1 1 28 .52 3.032 1 0 0 4 29 .43 2.998 5 1 2 3 29 .78

d(A) I hk£ 20(°) o X - 1.540598A

2.988 5 0 4 0 29 . 88

2.984 4 1 3 2 29.92

2.930 3 2 2 0 30.48

2.901 3 0 4 1 30.80

2.855 1 2 1 2 31.30

2.848 2 2 2 1 31.38

2.838 18 0 3 3 31.50

2.764 1 1 0 4 32.36

2.693 3 1 1 4 33.24

2.664 7 1 4 1 33.62

2.638 4 2 2 2 33.95

2.614 9 1 3 3 34.27

2.509 6 1 2 4 35.76

2.490 2 1 4 2 36.05

2.403 8 0 4 3 37.39

2 . 3775 2 0 1 5 37 . 81

2.3726 2 2 2 3 37.89

2.3658 1 2 3 2 38.00

2.„451 2 0 5 1 38.35

2.2711 6 1 3 4 39.65

2 . 2628 1 1 4 3 39 . 81

2.2521 1 1 5 0 40.00

2.2415 4 1 1 5 40.20

2.2237 1 0 5 2 40.53

2.2143 2 1 5 1 40.71

2.2040 2 3 0 1 40 . 91

2.2029 7 3 1 0 40.93

2. 1685 2 2 3 3 41.61

2. 1675 3 3 1 1 41.63

2.1113 1 1 5 2 42.80

2. 1072 2 2 2 4 42 . 88

2.0720 1 0 3 5 43.65

2.0678 6 3 2 1 43.74

2.0576 2 0 5 3 43.97

2.0291 6 1 4 4 44.62

1 .9801 4 1 3 5 45 . 79 1.9603 1 2 3 4 46.28

1.9534 2 3 3 0 46.45

1.9361 1 1 0 6 46.89

1.9344 2 3 1 3 46.93

1.8924 2 0 6 2 48.04

1.8866 3 1 6 1 48.20

1.8772 1 0 5 4 48.45

1.8686 2 2 2 5 48.69

1.8593 3 3 3 2 48.95

1.8418 3 1 2 6 49.45

1.7983 3 2 4 4 50.73

1.7736 1 3 4 1 51.48

1.7589 1 3 3 3 51.95

1.7550 2 2 5 3 52.07

158
Sodium Barbital, CgHiiN2Na03 - (continued)

o d(A) I 20(°) o A - 1 S40SQRA

[

\ 3 6 52.51

1.7325 1 2 0 6 52.80

1.7194 1 3 4 2 53.23

1.7146 2 2 1 6 53.39

1 .6780 1 1 0 7 54.65

1.6617 1 1 1 7 55.23

1.6491 2 2 6 2 55.69

1.6390 1 2 5 4 56.07

1.6390 2 3 4 3 56.07

1.5728 1 0 7 3 58.65

159
A^-Tetrahydrocannabinolic Acid B, C22H30O4

Synonyms

1. delta (sup 9) - THC acid B

2 . 6,6 , 9-triinethyl-3-pentyl-7 ,8,9, 10-tetrahydro6H-dibenzo(b ,d)pyran-l-ol

Structure

Orthorhombic, P2i2i2i (19), Z = 4. The

structure was refined by Rosenqvist and

Ottersen [1975]

.

Atom positions

All atoms were in general positions 4(a).

Lattice constants

a = 16.515(2) A

b = 14.325(2)

c = 8.744(1)

o (published values: a = 16.514(2) A,

b = 14.324(2), c = 8.744(1) [Rosenqvist and

Ottersen, 1975])

CD cell: a = 14.325(2) A, b = 16.514(2),

c = 8.744(1). sp. gp. P2i2i2i; a/b = 0.8674;

c/b = 0.5295.

Volume o 2068.6 a3

Density

(calculated) 1.151 g/cm^

(measured) 1.12 g/cm^ [Rosenqvist and

Ottersen, 1975]

Thermal parameters

For hydrogen: isotropic B. [Rosenqvist and

Ottersen, 1975]

^ For other atoms, isotropic B. estimated from

6.. for individual atoms.

Scattering factors

H° [Stewart et al. , 1965]

C°, 0° [Doyle and Turner, 1968]

Scale factors (integrated intensities)

-y = 3.492 X lO'^

I/I , (calculated) = 1.20 for reflection

corundum

with hkZ =110.

References

Doyle, P. A. and Turner, P. S. (1968). Acta

Crystallogr. A24, 390.

Rosenqvist, E. and Ottersen, T. (1975). Acta

Chem. Scand. B29, 379.

Stewart, R. F. , Davidson, E. R. , and Simpson,

W. T. (1965). J. Chem. Phys . 42, 3175.

Calculated Pattern (Peak heights)

0

/I C A 1 T1 uKX

A

^'^y ) 0

10.80 100 1 1 0 8.18

8.25 6 2 0 0 10.72

/ . /Z zz 1 Au 1 7 /.A 1 7 1 / u i i

1 1 7 1 Qy A

u

9Z

A

U

1 9 "5^ IZ . jD

6.79 10 1 1 1 13.02

6.56 8 1 2 0 13.48

C CO J .DD zy

A

U

9z

1 J. It 1 A {\C\

D . ID /, 5

11 AU

1i 7/ . 9AZO

Q Au 11 Qly . UD

4.59 8 2 2 1+ 19.32

4.371 63 0 0 2 20.30

4 . ZZ J

A i A\J z Z9 11 . n9uz

/. 1 'kf\

. i jyj 0J Z9 J U" 91 "^n H . UjZ HO 11

11 9+ 91 Q9

3.966 4 4 1 0 22.40

3.864 1 2 0 2 23.00

0

Q . 70Q /zy i J

AU Z9 Zt9 + Z

9"^J . RAOH

6 . D jy i 1

11 9 9Z 9 A AA

3 . DoZ 1 AU A AU 9A RA

3.399 4 2 2 2 26.20

3.329 4 3 1 2 26.76

^ 1 A J A 0z, 26 88

D . i Z J

11 A

3 28 . 56

3 . uoy Z9 J 9 z9 .io . 00

2.855 4 0 1 3 31.30

2.840 2 3 4 1+ 31.48

z . / UH z

A A U ' Z . OOH 1i 1 9 0 69

Z . DoD z A J>'+ .00

2.541 1 3 5 0+ 35.30

2.535 1 3 1 3 35.38

Z . JUUO 1I J

0J 9+Zt jy 1 9 . iz

0 O 0 A7 Z . ZoU

/

1 i c0

1 4- jy'^Q Aft . HO

0 0 A 0 r\ 1 7 1

1i AnHU . wO

2.1965 1 3 5 2 41.06

2.1642 1 5 5 0+ 41.70

\ 3 x+ 42.52

l.Q<iQ)l 1 0 2 4+ 43.24

2.0742 1 1 2 4 43.60

2.0554 1 7 1 2+ 44.02

2.0266 1 2 2 4+ 44.68

1 .9894 1 8 1 1+ 45.56

1.9538 1 3 2 4+ 46.44

1.9349 1 2 7 1+ 46.92

1.8690 1 4 6 2+ 48.68

160
A^-Tetrahydrocannabinolic Acid B, C22H30O4 - (continued)

Calculated Pattern (Integra ted)

0

J / A ^ d(A) I hk£ 26(0) ^ X - 1.540598A

10 . 82 100 1 1 0 8 16 8.26 6 2 0 0 10 71 7.73 22 1 0 1 11 44

7 . 46 16 0 1 1 11 85

7 . 16 9 0 2 0 12 35

L OA 0 . 80 10 1 1 1 13 01

6.57 7 1 2 0 13 46

5.54 19 0 2 1 15 98

5 .54 11 2 1 1 15 99

5 . 14 4 3 1 0 17 24

A . OD J 3 0 1 19 A / 04

4.60 6 2 2 1 19 28

4.59 4 1 3 0 19 33

/. /.on 3 1 1 20 03

oy 0 0 2 20 30

A 00^ it 1 0 2 21 00

4.134 2 2 3 0 21 48

4.062 16 1 3 1 21 86

/ AC / 4 . 054 35 1 1 2 21 91

J . yo / 3 4 1 0 22 39

1 2 0 2 23 00

3.737 2 2 3 1 23 79

3.732 10 0 2 2 23 83

0 . / J 1 3 2 1 2 23 83

12 1 2 2 24 43

1 4 1 1 24 62

3.581 1 0 4 0 24 84

3.424 1 3 0 2 26 01

J . 401 4 2 2 2 26 18

0 0 OA 3 . 330 4 3 1 2 26 75

1 0 4 1 26 88

3.311 2 4 2 1 26 91

3.123 2 4 3 0 28 56

i . uoy 3 2 2 28 88

0 0 c 2 . ODD 4 0 1 3 31 29

o 0 0 n I . o39 2 3 4 1 31 48

2.705 2 4 4 0 33 09

2.700 1 0 2 3 ID

2 . 664 1 2 3 33 61

2 . 584 4 4 1 34 68

2.535 1 3 1 3 35 38

2 . 2496 7 1 1 40 05

2.1972 3 5 2 41 05

2.1643 5 5 0 41 70

2.1427 1 1 4 42 14

2.1247 3 6 1 42 51

2.0742 1 2 4 43 60

2.0268 2 2 4 44 67

1.9897 8 1 1 45 55

161
Vinbarbital , Form I , C11H16N2O3

Synonyms

1. 5-Ethyl-5 (1-methyl-l-butenyl) barbituric acid

Structure

Monoclinic, P2i/c (14), Z = 4. The structure

was determined by Craven and Cusatis [1969].

Atom positions

All atoms are in general positions 4(e) . The

reference was lacking data for H(221); it was omitted from these calculations.

Polymorphism

Two polymorphs (melting points 129° and 106°)

have been reported but they are very difficult

to prepare from melt or solution [Craven and

Cusatis, 1969].

Lattice constants

a = 14.396(5) A

b = 6.822(3)

c = 12.541(7)

p = 107.43(3)°

a/b = 2.1102

c/b = 1.8383

o (published values: a = 14.395(5) A,

b = 6.822(3), c = 12.540(7), P = 107° 26(2)'

[Craven and Cusatis, 1969]

Volume o 1175.1 a3

Density

(calculated) 1.268 g/cm^

Thermal parameters

Anisotropic for non-hydrogen atoms [Craven and

Cusatis, 1969]. Overall B = 5.0 for hydrogen

atoms

.

Scattering factors

C°, H°, N°, 0° [International Tables, 1962]

Scale factors (integrated intensities)

= 2.068 X 10^3

I/I J (calculated) = 0.799 for reflection

corundum

with hkS. = 110.

Additional pattern

1. PDF card 9-555 [Parkes, E. B., South Western

Forensic Science Lab., Westbury-on-Trym,

Bristol, Eng.]

References

Craven, B. M. and Cusatis, C. (1969). Acta

Crystallogr. B25, 2291.

International Tables for X-ray Crystallography , III (1962). (The Kynoch Press, Birmingham,

Eng.) p. 202.

Calculated Pattern (Peak heights)

d(A) I hk£ 2e(°) o \ - 1.540598A

13. 71 99 1 0 0 6.44

6. 87 10 2 0 0 12.88

6. 20 26 -1 0 2 14.28

6. 10 100 1 1 0 14.50

5. 981 34 0 0 2 14.80

5 925 33 0 1 1 14.94

5 757 4 -1 1 1 15.38

4 962 22 1 0 2 17.86

4 839 38 2 1 0 18.32

4 591 35 -1 1 2 19.32

4 498 4 0 1 2 19 . 72

4 308 5 -3 0 2 20.60

4 188 17 2 1 1 21.20

4 015 1 1 1 2 22.12

3 914 6 -3 1 1 22.70

3 799 3 3 1 0 23.40

3 645 2 -3 1 2 24.40

3 562 2 -1 1 3 24.98

3 445 20 0 1 3+ 25.84

3 388 2 3 1 1 26.28

3 309 3 1 2 0 26.92

3 281 4 0 2 1 27. 16

3 202 17 3 0 2 27.84

3 125 19 -1 0 4+ 28.54

3 056 9 2 2 0+ 29.20

2 988 14 -1 2 2 29.88

2 963 7 0 2 2 30 . 14

2 897 2 3 1 2 30.84

2 870 11 2 2 1 31.14

2 840 4 -5 0 2+ 31.48

2 812 13 1 2 2 31 .80

2 746 1 5 0 0 32.58

2 642 6 -1 2 3 33.90

2 592 5 0 2 3+ 34.58

2 569 3 3 2 1 34.90

2 472 4 -4 2 1+ 36.32

2 464 4 3 1 3 36.44

2 420 3 4 2 0 37.12

2 .362 2 5 1 1 38.06

2 .335 2 -1 1 5+ 38.52

2 .295 1 -4 2 3+ 39.22

2 .253 2 0 1 5+ 39.98

2 .244 1 1 3 0 40.16

2 .227 3 -3 2 4 40.48

2 . 196 2 -5 2 1 41.06

2 .186 1 1 3 1 41.26

2 .139 2 5 2 0 42.22

2 .063 1 -1 0 6 43.84

2 .052 2 -5 1 5+ 44.10

2 .009 2 -1 2 5+ 45.10

162
Vinbarbital , form I, CnHieNaOs - (continued)

o d(A) I hk£

\

- 1.540598A

2.005 2 -4 0 6 45 18 1.972 1 2 3 2+ 45 98

1.963 1 7 0 0+ 46 22

1.915 2 1 3 3+ 47 44

1.898 2 4 2 3+ 47 88

1.880 2 5 2 2 48 38

1 o c /. 1 -7 1 4+ 49 10

1.782 1 -2 2 6+ 51 22

1.722 1 0 2 6+ 53 16

1 . / 10 1 -6 2 5 53 56

Calculated Pattern (Integrated)

o d(A) I hk£ 2e(°) „ \ - 1.540598A

13.73 96 1 0 0 6 43

6.87 10 2 0 0 12 88

6.21 19 -1 0 2 14 26

6.11 100 1 1 0 14 49

c n o o 5 . 983 /o 0 0 2 14 80

5.926 27 0 1 1 14 94

5.761 2 -1 1 1 15 37

4.967 23 1 0 2 17 84

4.840 40 2 1 0 18 32

4.591 37 -1 1 2 19 32

4.498 3 0 1 2 19 72

4.312 5 -3 0 2 20 58

4.224 1 -2 1 2 21 02

4.190 19 2 1 1 21 19 H . (J Id 1 1 1 2 22 12

3.915 7 -3 1 1 22 69

3.802 3 3 1 0 23 38

3.645 2 -3 1 2 24 40

3.564 2 -1 1 3 24 96

3.459 13 -4 0 2 25 74

3.457 4 -2 1 3 25 75 3.443 15 0 1 3 25 86

3.434 1 4 0 0 25 93

3.426 5 2 1 2 25 99

Q "3 Q D J . JOO 1 3 1 1 26 28

3.310 3 1 2 0 26 91

3.280 4 0 2 1 27 16 3.202 19 3 0 2 27 84

3.183 1 -4 1 1 28 01

3.174 1 -3 1 3 28 09

3.153 2 1 1 3 28 28

3.133 10 1 2 1 28 47

3.124 15 -1 0 4 28 55

3.067 4 4 1 0 29 09

3.055 8 2 2 0 29 21

d(A) I hk£ 20(°) o K - 1.540598A

2 991 2 0 0 4 29 85

2 989 15 -1 2 2 29 86

2 963 6 0 2 2 30 13

2 940 1 -3 0 4 30 38

2 899 1 3 1 2 30 82

2 870 12 2 2 1 31 14

2 840 1 -1 1 4 31 47

2 840 2 -5 0 2 31 48

2 825 1 -2 1 4 31 64

2 824 1 -4 1 3 31 66

2 812 14 1 2 2 31 80

2 797 5 4 1 1 31 98

2 747 1 5 0 0 32 57

2 655 2 4 0 2 33 74

2 647 1 -5 1 1 33 84

2 643 6 -1 2 3 33 89

2 592 5 0 2 3 34 57

2 585 1 2 2 2 34 68

2 569 3 3 2 1 34 90

2 476 2 -4 2 1 36 26

2 471 2 -3 2 3 36 32

2 463 3 3 1 3 36 45

2 420 3 4 2 0 37 12 2 362 2 5 1 1 38 06

2 336 1 -1 1 5 38 50

2 335 1 3 2 2 38 53

2 258 1 0 1 5 39 89

2 254 1 5 0 2 39 98

2 243 1 1 3 0 40 16

2 227 4 -3 2 4 40 48

2 197 2 -5 2 1 41 06

2 186 1 1 3 1 41 27

2 139 2 5 2 0 42 21

2 063 1 -1 0 6 43 84

2 056 1 -6 1 4 44 01

2 052 2 -5 1 5 44 10

2 009 2 -1 2 5 45 08

2 008 1 2 2 4 45 12

2 005 1 -4 0 6 45 19

1 962 1 7 0 0 46 23

1 916 1 -4 2 5 47 42

1 916 1 1 3 3 47 42

1 914 1 0 1 6 47 46

1 899 2 4 2 3 47 87

1 880 2 5 2 2 48 37

1 854 1 -7 1 4 49 10

1 782 1 -2 2 6 51 22

1 722 1 0 2 6 53 16

1 710 1 -6 2 5 53 55

163
CUMULATIVE INDEX TO CIRCULAR 539, VOLUMES 1-10 and MONOGRAPH 25, SECTIONS 1-16, inclusive.

INORGANIC NAMES

Vol. or

Sec. Aluminum, Al 1 Aluminum antimony, AlSb 4 Aluminum bismuth oxide, Al4Bi209 .. 11m

Aluminum chloride, AICI3 9m

Aluminum chloride hydrate

(chloraluminite) , A1C13-6H20 7 Aluminum copper, AI4CU9 11m

Aluminum fluoride hydroxide silicate,

topaz, Al2(F,0H)2Si04 Im Aluminum iron antimony oxide, bahianite,

Als.eeFeo.osSba.gsOie 16m

Aluminum iron oxide, AlFeOs 15m

Aluminum lithium, Al4Li9 10m

Aluminum nickel, AlNi 6m

Aluminum nitride, AIN 12m

Aluminum nitrate hydrate,

A1(N03)3-9H20 11m

Aluminum oxide (corundum), a-Al203 9 Aluminum oxide hydrate (boehmite)

,

ff-Al203-H20 3 Aluminum oxide hydrate, diaspore,

P-A1203-H20 3 Aluminum phosphate, A1(P03)3 2m

Aluminum phosphate (berlinite)

,

AIPO4 (trigonal) 10

Aluminum phosphate, AIPO4

(orthorhombic) 10

Aluminum plutonium, AI3PU 15m

Aluminum rhenium, AlRe 15m

Aluminum rhenium, Ali2l^s 15m

Aluminum rhodium, AlRh 15m

Aluminum ruthenium, AlRu 15m

Aluminum ruthenium, AlgRu 15m

Aluminum samarium, AlSm2 15m

Aluminum samarium, AlSm3 15m

Aluminum samarium, Al2Sm 15m

Aluminum samarium, Al3Sm 15m

Aluminum silicate (mullite)

,

AleSi20i3 3m

Aluminum sulfate, Al2(S04)3 15m

Aluminum technetium, AlgTc 15m

Aluminum terbium, Al2Tb 15m

Aluminum terbium, Al2Tb3 15m

Aluminum thorium uranium, AlgThU . . 15m

Aluminum tungsten, AI5W, 6-phase . . 15m

Aluminum tungsten oxide, Al2(W04)3 11m

Aluminum vanadium, AIj^qV 15m

Aluminum vanadium, Alio.25^ 15m

Aluminum vanadium, AI23V4 15m

Aluminum vanadium, AI45V7, a '-phase 15m

Aluminum ytterbium, Al2Yb 15m

Aluminum yttrium, AI3Y 15m

Ammonium aluminum fluoride,

(NH4)3A1F6 9m

Page

11

72

5 61

3 79

87

7 98

82

5

6

3

38

41

3

47779

80

82

83

84

86

88

90

91

93

95

96

98

100

7 102

104

106

108

111

112

Further work on this program is in progress,

and it is anticipated that additional sections

will be issued. Therefore, the 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 aluminum selenate hydrate,

NH4Al(Se04)2-12H20 9m 6 Ammonium aluminum sulfate,

NH4AI (504)2 10m 5 Ammonium aluminum sulfate hydrate

(tschermigite) , NH4A1(S04)2 •I2H2O 6 3 Ammonium azide, NH4N3 9 4 Ammonium beryllium fluoride,

(NH4)2BeF4 3m 5 Ammonium boron fluoride, NH4BF4 ... 3m 6 Ammonium bromide, NH4Br 2 49

Ammonium cadmium bromide, (NH4)4CdBre 15m 9 Ammonium cadmium chloride, NH4CdCl3 5m 6 Ammonium cadmium sulfate,

(NH4)2Cd2 (504)3 ••• 7m 5 Ammonium cadmium sulfate hydrate,

(NH4)2Cd(S04)2-6H20 8m 5 Ammonium calcium sulfate,

(NH4)2Ca2(S04)3 8m 7 Ammonium chlorate, NH4CIO4

(orthorhombic) 7 6 Ammonium chloride (salammoniac)

,

NH4CI 1 59

Ammonium chromium sulfate hydrate,

NH4Cr(S04)2-12H20 6 7 Ammonium cobalt (II) chloride,

NH4C0CI3 6m 5 Ammonium cobalt fluoride, NH4C0F3 8m 9 Ammonium copper bromide hydrate,

(NH4)2CuBr4-2H20 10m 6 Ammonium copper chloride, NH4CUCI3 7m 7 Ammonium copper chloride hydrate,

(NH4)2CuCl4-2H20 12m 6 Ammonium copper fluoride, NH4CUF3 11m 8 Ammonium gallium sulfate hydrate,

NH4Ga(S04)2-12H20 6 9 Ammonium germanium fluoride,

(NH4)2GeF6 6 8 Ammonium hydrogen arsenate,

lffl4H2As04 16m 9 Ammonium hydrogen carbonate

(teschemacherite) , (NH4)HC03 9 5 Ammonium hydrogen phosphate,

NH4H2PO4 4 64

Ammonium iodate, NH4IO3 10m 7 Ammonium iodide, NH4I 4 56

Ammonium iridium chloride,

(NH4)2lrCl6 8 6 Ammonium iron chloride hydrate,

(NH4)2FeCl5-H20 14m 7 Ammonium iron fluoride, (NH4)3FeF6 9m 9 Ammonium iron sulfate, NH4Fe(S04)2 10m 8 Ammonium iron sulfate hydrate,

NH4Fe(S04)2-12H20 6 10

Ammonium lead chloride, (NH4)2PbCl6 11m 10

Ammonium magnesium aluminum fluoride,

NH4MgAlF6 10m 9 Ammonium magnesium chromium oxide

hydrate, (NH4)2Mg(Cr04)2 •6H2O 8m 10

Ammonium magnesium phosphate hydrate

(struvite), NH4MgP04-6H20 3m 41

Ammonium manganese chloride hydrate,

(NH4)2MnCl4-2H20 11m 11

164
Vol. or

Sec. Page

Ammonium manganese (II) fluoride,

NH4MnF3 5m 8 Ammonium manganese sulfate,

(NH4)2Mn2 (304)3 7ni 8 Ammonium manganese sulfate hydrate,

(NH4)2Mn(S04)2-6H20 8m 12 Ammonium mercury chloride, NH4HgCl3 8m 14

Ammonium molybdenum oxide phosphate

hydrate, (NH4)3 (M0O3) 12PO4 -AHgO .. 8 10

Ammonium nickel(II) chloride,

NH4NiCl3 6m 6 Ammonium nickel chromium oxide

hydrate, (NH4)2Ni(Cr04)2 •6H2O 8m 16

Ammonium nitrate (nitrammite)

,

NH4NO3 7 4 Ammonium osmium bromide, (NH4)20sBre 3 71 Ammonium osmium chloride,

(NH4)20sCl6 Im 6 Ammonium palladium chloride,

(NH4)2PdCl4 6 6 Ammonium palladium chloride,

(NH4)2PdCl6 8 7 Ammonium platinum bromide,

(NH4)2PtBr6 9 6 Ammonium platinum chloride,

(NH4)2PtCl6 5 3 Ammonium potassium iron chloride

hydrate (kremersite)

,

(NH4,K)2FeCl5-H20 14m 8 Ammonimn rhenium oxide, NH4Re04 ... 9 7 Ammonium selenium bromide,

(NH4)2SeBr6 8 4 Ammonium silicon fluoride

(cryptohalite) , (NH4)2SiF6 5 5 Ammonium strontium chromium oxide,

(NH4)2Sr(Cr04)2 14m 9 Ammonium strontium sulfate,

(NH4)2Sr(S04)2 15m 11 Ammonium sulfate (mascagnite)

,

(ffl4)2S04 9 8 Ammonium tellurium bromide,

(NH4)2TeBr6 8 5 Ammonium tellurium chloride,

(NH4)2TeCl6 8 8 Ammonium tin chloride, (NH4)2SnCle 5 4 Ammonium titanium fluoride,

(NH4)2TiF6 16m 10

Ammonium vanadium oxide, NH4VO3 .. 8 9 Ammonium zinc chloride, (NH4)3ZnCl5 15m 12

Ammonium zinc fluoride, NH4ZnF3 ... 8m 18

Ammonium zirconium fluoride,

(NH4)3ZrF7 6 14

Antimonic acid, Hi4Sbi402 1 (OH) 42 . • . 16m 13

Antimony, Sb 3 14

Antimony bromide, a-SbBr3 15m 13

Antimony cerium, CeSb 4m 40

Antimony cobalt, CoSb 15m 121

Antimony cobalt, CoSb2 15m 122

Antimony cobalt titanium, CoSbTi . . . 15m 124

Antimony cobalt vanadium, CoSbV. . . . 15m 125

Antimony dysprosium, DySb 4m 41

Antimony erbium, ErSb 4m 41

Antimony (III) fluoride, SbFg 2m 4 Antimony gadolinium, GdSb 4m 42

Antimony gallium, GaSb 6 30

Antimony gold (aurostibite) , AuSb2 7 18

Antimony indium, InSb 4 73

Antimony(IIl) iodide, Sbl3 6 16

Vol. or

Sec. Page

Antimony iron titanium oxide

hydroxide, derbylite,

SbFe4Ti30i3(0H) 16m 89

Antimony lanthanum, LaSb 4m 42

Antimony neodymium, NdSb 4m 43

Antimony(lII) oxide (senarmontite)

,

Sb203 (cubic) 3 31

Antimony(lII) oxide, valentinite,

Sb203 (orthorhombic) 10 6 Antimony(IV) oxide ( cervantite)

,

Sb204 10 8 Antimony (V) oxide, Sb205 10 10

Antimony oxide, SbgO^s 16m 14

Antimony praseodymium, PrSb 4m 43

Antimony scandium, SbSc 4m 44

Antimony selenide, Sb2Se3 3m 7 Antimony silver sulfide, AgSbS2

(cubic) 5m 48

Antimony silver sulfide (miargyrite)

,

AgSbS2 (monoclinic) 5m 49

Antimony silver sulfide (pyrargyrite)

,

Ag3SbS3 (trigonal) 5m 51

Antimony silver telluride, AgSbTe2. 3m 47

Antimony(IlI) sulfide (stibnite),

Sb2S3 5 6 Antimony telluride, Sb2Te3 3m 8

Antimony terbium, SbTb 5m 61

Antimony thorium, SbTh 4m 44

Antimony thulium, SbTm 4m 45

Antimony tin, SbSn 16m 15

Antimony ytterbium, SbYb 4m 45

Antimony yttrium, SbY. 4m 46

Arsenic, As 3 6 Arsenic cerium, AsCe 4m 51

Arsenic(III) iodide, ASI3 13m 7 Arsenic oxide (arsenolite) , AS2O3 (cubic) 1 51

Arsenic oxide, claudetite, AS2O3

(monoclinic) 3m 9 Barium, Ba 4 7 Barium aluminum oxide, BaAl204 .... 5m 11

Barium aluminum oxide, Ba3Al20e ... 12m 7 Barium arsenate, Ba3(As04)2 2m 6 Barium borate, 636407 4m 6 Barium borate, high form, 636204 .. 4m 4 Barium borate, Ba6g0i3 7m 10

6arium bromate hydrate,

Ba(er03)2-H20 8m 19

Barium bromide, BaBr2 10m 63

Barium bromide fluoride, BaBrF .... 10m 10

Barium bromide hydrate, BaBr2*H20 3m 10

Barium bromide hydrate, BaBr2*2H20 16m 16

Barium cadmium chloride hydrate,

BaCdCl4-4H20 15m 14

Barium calcium nitrate,

Ba.25Ca,75(N03)2 12m 38

Barium calcium nitrate,

Ba.5oCa.5o(N03)2 12m 38

6arium calcium nitrate,

Ba.75Ca,25(N03)2 12m 38

Barium calcium tungsten oxide,

BaaCaWOe 9m 10

Barium carbonate (witherite) , BaCOs

(orthorhombic) 2 54

Barium carbonate, 6aC03 (cubic)

at 1075 °C 10 11 6arium chlorate, 83(0103)2 l^"" 17

165
Vol. or

Sec. Page

Barium chlorate hydrate,

Ba(C104)2-3H20 2in 7 Barium chlorate hydrate,

Ba(C103)2-H20 8m 21 Barium chloride, BaCl2, (cubic) ... 9m 13

Barium chloride, BaCl2,

(orthorhombic) 9m 11 Barium chloride fluoride, BaClF ... 10m 11 Barium chloride hydrate, BaCl2-2H20 12m 9 Barium chromium oxide,

Ba3(Cr04)2 15m 16

Barium fluoride, BaF2 1 70

Barium hydroxide phosphate,

Ba5(0H)(P04)3 11m 12 Barium iodide, Bal2 10m 66

Barium iodide hydrate, Bal2*2H20... 16m 18

Barium lead chloride, BaPbCl4 11m 13

Barium lead nitrate,

Ba_33Pb_e7(N03)2 12m 40

Barium lead nitrate,

Ba.67Pb.33(N03)2 12m 40

Barium manganese oxide,

Ba(Mn04)2 15m 17 Barium molybdenum oxide, BaMo04 ... 7 7 Barium molybdenum oxide, Ba2Mo05 .. 12m 10

Barium nitrate (nitrobarite)

,

Ba(N03)2 11m 14

Barium nitrite hydrate,

Ba(N02)2-H20 15m 18

Barium oxide, BaO 9m 63

Barium oxide, Ba02 6 18

Barium phosphate, Ba2P207,

(high form) 16m 19 Barium phosphate, Ba3(P04)2 12m 12 Barium selenide, BaSe 5m 61

Barium silicate, p-BaSiOs 13m 8 Barium silicate (sanbornite)

,

p-BaSigOs 13m 10

Barium silicate, Ba2Si04 13m 12 Barium silicate, Ba2Si30g 13m 13

Barium silicate, BasSiOs 13m 15 Barium silicate, Ba3Si50i3 13m 17 Barium silicon fluoride, BaSiFg ... 4m 7 Barium strontium nitrate,

Ba.25Sr.75(N03)2 12m 42

Barium strontium nitrate,

Ba.5oSr,5o(N03)2 12m 42

Barium strontium nitrate,

Ba.75Sr_25(N03)2 12m 42

Barium sulfate (baryte) , BaS04 10m 12 Barium sulfide, BaS 7 8 Barium thiosulfate hydrate,

BaS203-H20 16m 20

Barium tin oxide, BaSnOs 3m 11 Barium titanium oxide, BaTiOs 3 45

Barium titanium silicate (fresnoite),

Ba2TiSi208 9m 14

Barium tungsten oxide, BaW04 7 9 Barium tungsten oxide, Ba2W05 12m 14

Barium vanadium oxide, Ba3(V04)2 .. 14m 10

Barium zirconium oxide, BaZrOs .... 5 8 Beryllium, alpha, Be 9m 64

Beryllium aluminum oxide

(chrysoberyl) , BeAl204 9 10

Beryllium aluminum silicate, beryl,

Be3Al2(Si03)6 9 13

Vol. or

Sec. Page

Beryllium calcium iron magnesium

aluminum phosphate hydroxide

hydrate, roscherite (monoclinic)

,

Be2Ca(Fe^3Mg_7)2Al,67(P04)3(0H)3-2H20 16m 96

Beryllium calcium manganese

aluminum iron phosphate hydroxide

hydrate, roscherite (triclinic),

Be4Ca2(Mn3_9iMg_04Ca_05)(Al.i3Fe.42

Mn_i2)(P04)6(0H)4-6H20 16m 100

Beryllium calcium oxide,

Bei7Cai2029 7m 89

Beryllium chromium oxide, BeCr204 10 12

Beryllium cobalt, BeCo 5m 62

Beryllium germanium oxide, Be2Ge04 10 13

Beryllium lanthanum oxide, Be2La205 9m 65

Beryllium niobium, Be2Nb 7m 92

Beryllium oxide (bromellite) , BeO 1 36

Beryllium palladium, BePd 5m 62

Beryllium silicate, phenakite

,

Be2Si04 8 11 Beryllium sulfate, BeS04 15m 20

Bismuth, Bi 3 20

Bismuth bromide oxide, BiOBr 8 14 Bismuth cerium, BiCe 4m 46

Bismuth chloride oxide (bismoclite)

,

BiOCl 4 54

Bismuth dysprosium, BiDy 4m 47 Bismuth erbium, BiEr 4m 47

Bismuth fluoride, BiF3 Im 7 Bismuth holmium, BiHo 4m 48

Bismuth(III) iodide, Bilg 6 20

Bismuth iodide oxide, BiOl 9 16

Bismuth lanthanum, BiLa 4m 48

Bismuth neodymium, BiNd 4m 49

Bismuth oxide (bismite), 0(-Bi203 .. 3m 16

Bismuth phosphate, BiP04

(monoclinic) 3m 11 Bismuth phosphate, BiP04 (trigonal) 3m 13

Bismuth praseodymium, BiPr 4m 49

Bismuth sulfide (bismuthinite)

,

Bi2S3 5m 13

Bismuth telluride, BiTe 4m 50

Bismuth telluride (tellurobismuthite) , Bi2Te3 3m 16

Bismuth vanadium oxide, low form,

BiV04 (tetragonal) 3m 14

Bismuth vanadium oxide, high form,

BiV04 (monoclinic) 3m 14

Boron oxide, B2O3 , phase 1 10m 70

Cadmium, Cd 3 10

Cadmium ammine chloride,

Cd(NH3)2Cl2 10m 14

Cadmium borate, CdB407 16m 24

Cadmium bromide, CdBr2 9 17 Cadmium bromide chloride, CdBrCl .. 11m 15 Cadmium carbonate (otavite) , CdC03 7 11 Cadmium cerium, CdCe 5m 63

Cadmium chlorate hydrate,

Cd(C104)2-6H20 3m 19 Cadmium chloride, CdClg 9 18

Cadmium chromium oxide, CdCr204 ... 5m 16

Cadmium copper, CdgCus 11m 81

Cadmium cyanide, Cd(CN)2 2m 8 Cadmium fluoride, CdF2 10m 15 Cadmium iron oxide, CdFe204 9m 16

Cadmium lanthanum, CdLa 5m 63

Cadmium manganese oxide, CdMn204 .. 10m 16

Cadmium molybdenum oxide, CdMo04 .. 6 21

6
Cadmium nitrate hydrate,

Cd(N03)2-4H20

Cadmium oxide, CdO

Cadmium oxide, CdO (ref. standard)

Cadmium phosphate, Cd2P207

Cadmium phosphate, Cd3(P04)2

Cadmium praseodymium, CdPr

Cadmium selenide (cadmoselite)

,

CdSe (hexagonal)

Cadmium silicate, Cd2Si04

Cadmium silicate, Cd^SiOs

Cadmium sulfate, CdS04

Cadmium sulfate hydrate,

3CdS04-8H20

Cadmium sulfate hydrate, CdS04*H20

Cadmium sulfide (greenockite) , CdS

Cadmium telluride, CdTe

Cadmium titanium oxide, CdTiOs .... Cadmium tungsten oxide, CdW04

Calcium, Ca

Calcium aluminum germanium oxide,

Ca3Al2(Ge04)3

Calcium aluminum hydroxide,

Ca3Al2(0H)i2

Calcium aluminum iron oxide

(brownmillerite) , Ca4Al2Fe20

j

q

• •

Calcium aluminum oxide, Ca3Al20g .. Calcium aluminum oxide (mayenite)

,

Cai2Ali4033

Calcium aluminum sulfate hydrate

(ettringite) , CagAlgSaOig * 3IH2O .. Calcium borate, CaB204

Calcium borate hydrate,

hexahydroborite, Ca [B(OH) 4] 2 -21120 Calcium boride, CaBg

Calcium bromide, CaBr2

Calcium bromide hydrate, CaBr2*6H20

Calcium carbonate (aragonite)

,

CaCOs (orthorhombic)

Calcium carbonate (aragonite) , CaC03 (orthorhombic, calculated

pattern)

Calcium carbonate (calcite)

,

CaC03 (hexagonal)

Calcium chloride (hydrophilite)

,

CaClg

Calcium chloride fluoride, CaClF .. Calcium chloride hydrate,

CaCl2-4H20

Calcium chloride hydrate

(antarcticite) , CaCl2 -61120 Calcium chromium germanium oxide,

Ca3Cr2(Ge04)3

Calcium chromium iron titanium

oxide, loveringite, Ca 72RE 33(Y,

Th,U,Pb).05Tii2.48l"e3.;8Cr2!24

M8.92Zr.s8A1.39V^2lMn,04038

Calcium chromium oxide (chromatite)

,

CaCr04

Calcium chromium oxide, Ca3(Cr04)2

Calcium chromium silicate

(uvarovite) , Ca3Cr2 (8104) 3 Calcium fluoride (fluorite), CaF2 .

.

Calcium fluoride phosphate

(fluorapatite) , CasF(P04)3

Calcium fluoride phosphate hydrate,

CaFP03-2H20

Vol. or Vol. or Sec

.

IT age Sec

.

PaL agepp

V>et X l> X LUII J. X J- Lull gC i. llla.il J. LUlI OA X UC j 7m/ III y J xu 1XOft 2 27 f^alf*iiirn Vt\Tf^mcyf^n nhncnVial'^ h^rHT"5it"^ 8m 2 13m Z.01X

XUill ZQ9A Calcium hydrogen phosphate sulfate

Z97/

1xomAm 1 HQ

Oui Calcium hydroxide (portlandite)

,

Pa roH^1X JO

7 Calcium iodate (lautarite),

13m 19 14m 12 13m 20 L>aXCXUill XUiiaUc liyUXaL.Cj

3m 20 pfl r Tn« 1 « • fiH^O 14m JJ

V^aXCXLUIl XXUIl XlllallX Ulll UXXUC ^ 6m g Pfl ^Tf^^ r (^t>C) . "i « 10 19- 6m 10 Palf"inm Lid X V- X LUII T*"r\n XXUll C'iiir'at'tt oXXXl-aUC lanHvaHi'l"*!! V.aIlUXdLlXL.C^ j A 1

J

Po T?i=i Ct n Q zz0 0 3m 21 LfdXL,XUJIl XXUli bXXX^dUc

lom Zl hydroxide , j ulgoldite

,

2m g 10m 72 uo Calcium lead nitrate,

0 iPh ~, TNOo ^ 0 12m 44

10 15 L>dXi.XUJII XCdU LLXUXaUCy

X ^111 11m 16 LidXK-XLilll llldgllco X IXJII sXXXUdUCr

-i r»-n c iH(=>^ PaM^>^'*^!^«^« Jill 1X 7/ 16m 28 l^d X C X Uni ino Xy UUcrlLUlll UXXUc:

KJ A0 ZZ00

P a 1 i~ 11m n-il-vai-^a Pa ^'XTl"! _ * 7 1XHL

Q zu X J Calcium oxide (lime), CaO

00

QJ 1 Am AQ

iDm 1 "^A i JD Calcium oxide phosphate, Ca40(P04)2 izm 1 7 i / Calcium phosphate P~Ca2P2^7 7m 95

1iomAm Calcium platinum oxide, Ca^PtOg . .

.

XUIIl 1X ft0 16m 29 5m 64

1X 1j-inm / \J LiaXCXLUIl bLXUIlLXUJIl liXLXdUc,

00

1 c. 1

J

Pa ««*^r rNn«

12m 46

Pal V^d X f"iiim ct'v/^nt'Tiini n*i1"'i"ai"P L, X LUII 0 LXUlLL-X Lilll liXUXaL>C , 0J DD 1X Omzm AA

LidXCXUm SUXXaL-c amiyCltX Lc ^ , CaOL/^ /,H- D J LidXCXUni bUXXXUc V^OXUIiamX Ucr } , l^aO . . 7 X J

/,/, 4m JU

Ca Icium titanium oxide

0 C 1 ji Qmym 1X 7/ Calcium tungsten oxide, CagWOg .... Qmym 1xyQ

Tim 1_iaX(-XLUll L.LLIigb Lcli UAXUc, b V-IlCC X X Lc , lum 1 7 pawn AD c. J P 3 irVi An HnainnnH P 2 5

± ±111 / J P^ V 1 1 1 rn ^iv'o^t^al"^* P^Ao 11 4m g

P^av--iiim('TTT^ i-^hli-w-i/l^a Ptf^Pl 1xmm 00

izm 101 A 1X ^mjm JU

P ^ V T 11 m /"* ^ r\ al^ \ ^ ^ 1 X Jill J X ±U 1IDA P ^ V" T 11m ^ Y" P^Pll _ 7m/ III QQ

P^a Y-T iim /" T T T -f 1 iiriK-i rio P^TT-, Q0

1X 7/ X jm =;a P £3 V* T 11 m m aof^£^o~i 11 vn P 0 r» Jill UJ

1lomAm lUD P^ V T 11 m nrt artr^^OT 11 m P rt _ XOlll JSAu P^ V T 11 in T I/" ^ 1 P A nJ ~i — X Jill JSft0

7 1

J

Ce r ium nioh ium t i tanium ox ide

iam 0 0 zz jm 9/. Z4

4m J i

i(J i / Cerium(IV) oxide (cerianite) , Ce02 i JOA

1 AQ 4m JZ^^9

i jm jy

3m 22 13m 60

13m 61

15m 24 Cerium(III) vanadium oxide, CeV04 Im 9 5m 65

167
Vol. or

Sec. Page

Cerium zinc, CeZn^ 14m 50

Cerium zinc, CeZns 14m 53

Cerium zinc, Ce2Zni7 14m 55

Cesium aluminum sulfate hydrate,

CsAl(S04)2-12H20 6 25

Cesium antimony fluoride, CsSbFg • • 4m 9 Cesium beryllium fluoride, CsBeFs 9m 69

Cesium boron fluoride, CSBF4 8 22

Cesium bromate, CsBr03 8 18

Cesium bromide, CsBr 3 49

Cesium cadmium bromide, CsCdBrs

(hexagonal) 10m 20

Cesium cadmium chloride, CsCdCl3

(hexagonal) 5m 19

Cesium calcium chloride, CsCaCls... 5m 21

Cesium calcium fluoride, CsCaFs.... 8m 25

Cesium calcium sulfate,

Cs2Ca2(S04)3 7m 12

Cesium cerium chloride, Cs2CeCl6 .. 14m 58

Cesium chlorate, CSCIO3 8 20

Cesium chlorate, CSCIO4,

(ortho rhombic) Im 10

Cesium chloride, CsCl 2 44

Cesium chromium oxide, Cs2Cr04 .... 3m 25

Cesium chromium sulfate hydrate,

CsCr(S04)2-12H20 8 21

Cesium cobalt(II) chloride, CSC0CI3 6m 11

Cesium cobalt chloride, CS2C0CI4 .. llm 19 Cesium copper(II) chloride, CsCuCls 5m 22

Cesium copper chloride, CS2CUCI4 .. llm 20

Cesium copper sulfate hydrate,

Cs2Cu(S04)2-6H20 7m 14

Cesium fluoride, CsF 3m 26

Cesium gallium sulfate hydrate,

CsGa(S04)2-12H20 8 23

Cesium germanium fluoride, Cs2GeF6 5 17 Cesium iodate, CSIO3 15m 26

Cesium iodide, Csl 4 47

Cesium iodine bromide, Csl2Br 7m 103

Cesium iodine chloride, CSICI2 .... 3 50

Cesium iron chloride hydrate,

Cs2FeCl5-H20 14m 14

Cesium iron sulfate hydrate,

Cs2Fe(S04)2-6H20 7m 16

Cesium iron sulfate hydrate,

CsFe(S04)2-12H20 6 28

Cesium lead(II) chloride, CsPbClg

(tetragonal) 5m 24

Cesium lead fluoride, CsPbFs 8m 26

Cesium lithium cobalt cyanide,

CsLiCo(CN)e 10m 79

Cesium lithium fluoride, CsLiF2 ... 7m 105

Cesium magnesium chromium oxide,

Cs2Mg2(Cr04)3 8m 27 Cesium magnesium chromium oxide

hydrate, Cs2Mg(Cr04)2 •6H2O 8m 29

Cesium magnesiimi sulfate hydrate,

Cs2Mg(S04)2-6H20 7m 18

Cesium manganese fluoride, CsMnF3 10m 21

Cesium manganese sulfate hydrate,

Cs2Mn(S04)2-6H20 7m 20

Cesium mercury chloride, CsHgCls .. 7m 22

Cesium nickel(II) chloride, CsNiCl3 6m 12

Cesium nickel sulfate hydrate,

Cs2Ni(S04)2-6H20 7m 23

Cesium nitrate, CSNO3 9 25

Cesium osmium(IV) bromide, Cs20sBre 2m 10

Vol. or

Sec. Page

Cesium osmium chloride, Cs20sClg .. 2m 11

Cesium platinum bromide, Cs2PtBr6 8 19

Cesium platinum chloride, Cs2PtCl6 5 14

Cesium platinum fluoride, Cs2PtF6 6 27

Cesium selenium bromide, Cs2SeBr6 8 20

Cesium silicon fluoride, Cs2SiF6 5 19

Cesium strontium chloride, CsSrCls 6m 13

Cesium sulfate, CS2SO4 7 17 Cesium tellurium bromide, Cs2TeBr6 9 24

Cesium tin chloride, Cs2SnClg 5 16

Cesium vanadium sulfate hydrate,

CsV(S04)2-12H20 Im 11 Cesium zinc sulfate hydrate,

Cs2Zn(S04)2-6H20 7m 25

Chromium, Cr 5 20

Chromium chloride, CrCl2 llm 77 Chromium chloride hydrate, CrCl3 '61120 16m 31

Chromium cobalt niobium, CoCrNb . . . 15m 140

Chromium cobalt silicide,

CogCrigSie 14m 62

Chromium cobalt tantalum, CoCrTa . . 15m 142

Chromium fluoride, CrF2 10m 81

Chromium fluoride, Cr2F5 7m 108

Chromium(III) fluoride hydrate,

CrF3-3H20 5m 25

Chromium iridium, Crsir 6m 14

Chromium(III) oxide, Cr203 5 22

Chromium phosphate, a-CrP04 2m 12

Chromium phosphate, p-CrP04 9 26

Chromium phosphate hydrate,

CrP04-6H20 15m 27 Chromium rhodium, CrsRh 6m 15 Chromium silicide, CrsSi 6 29

Chromium sulfate, Cr2(S04)3 16m 33

Cobalt, Co (cubic) 4m 10

Cobalt aluminum oxide, C0AI2O4 .... 9 27 Cobalt ammine iodide, Co(NH3)6l3 •• 10m 83

Cobalt antimony oxide, CoSb20g .... 5m 26

Cobalt arsenide, C0AS2 4ra 10 Cobalt arsenide (skutterudite)

,

C0AS3 10 21 Cobalt borate, Co3(B03)2 12m 20

Cobalt bromide hydrate, CoBrg -61120 12m 21

Cobalt(II) carbonate (sphaerocobaltite), C0CO3 10 24

Cobalt chlorate hydrate,

Co(C104)2-6H20 3m 28

Cobalt chloride hydrate, CoCl2-2H20 llm 22

Cobalt chloride hydrate, CoCl2-6H20 llm 23

Cobalt chromium oxide, CoCr204 .... 9m 21

Cobalt copper tin, CoCu2Sn 14m 64

Cobalt dysprosium, Co2Dy 13m 63

Cobalt erbium, Co2Er 13m 64

Cobalt erbium, Co7Er2 13m 65

Cobalt fluoride, C0F2 10m 85

Cobalt fluoride hydrate, CoF2-4H20 llm 24

Cobalt gadolinium, CoGds 13m 68

Cobalt gadolinium, Co2Gd 13m 71 Cobalt gadolinium, Co7Gd2 13m 72 Cobalt gallium hafnium, Co2GaHf ... 14m 65

Cobalt gallium manganese, Co2GaMn 13m 75 Cobalt gallium niobium,

Coi.sGao.sNb 15m 144

Cobalt gallium niobium, Co2GaNb ... 14m 66

Cobalt gallium oxide, CoGa204 10 27 Cobalt gallium tantalum,

Coi sGao.sTa 15m 146
Vol. or

Sec. Page

Cobalt gallium tantalum, Co2GaTa 13m 76

Cobalt gallium titanium, Co2GaTi . . 13m 77 Cobalt gallium vanadium, Co2GaV . . . 13m 78

Cobalt germanium, Co3Ge2 14m 67

Cobalt germanium, CogGey 15m 148

Cobalt germanium hafnium,

CoigGeyHfs 14m 69

Cobalt germanium manganese,

CogGeMn 13m 79

Cobalt germanium niobium,

Coi^gGeo.sNb 15m 150

Cobalt germanium niobium,

CoieGeyNbe 71

Cobalt germanium oxide, Co2Ge04 ... 10 27

Cobalt germanium tantalum,

Coi gGeo.sTa 15m 152

Cobalt germanium tantalum,

CoieGeyTag 14m 73

Cobalt germanium titanium, Co2GeTi 13m 80

Cobalt hafniiira tin, Co2HfSn 14m 75 Cobalt holmium, C02H0 14m 76

Cobalt holmium, Co9_2Hoi2 15m 154

Cobalt hydroxide, p-Co(0H)2 15m 29

Cobalt indium. Coins 13m 81

Cobalt iodide, C0I2 4m 52

Cobalt iron arsenide

(safflorite) , CoFeAs4 10 28

Cobalt iron oxide, CoFe204 9m 22

Cobalt iron sulfide, CogFeSg 14m 77 Cobalt iron vanadium,

C04. 35^613. 47V12. 18 14m 79

Cobalt lanthanum, CoLas 13m 83

Cobalt lutetium, C02LU 13m 86

Cobalt magnesium, Co2Mg 15m 156

Cobalt manganese silicide, Co2MnSi 14m 81

Cobalt mercury thiocyanate,

Co[Hg(CNS)4] 2m 13

Cobalt molybdenum, C02M0 14m 82

Cobalt molybdenum, C02M03 15m 158

Cobalt molybdenum, CoyMog 15m 160

Cobalt molybdenum silicide,

Co3Mo2Si 15m 162

Cobalt neodymium, Co2Nd 13m 87

Cobalt nickel tin,

Co_75Ni,75Sn^75 13m 88

Cobalt niobium silicide, Co3Nb4Si7 15m 164

Cobalt niobium tin, Co2NbSn 15m 166

Cobalt nitrate hydrate,

a-Co(N03)2-6H20 12m 22

Cobalt(ll) oxide, CoO 9 28

Cobalt(lI,IIl) oxide, C03O4 9 29

Cobalt phosphate, Co(P03)2 13m 23

Cobalt phosphide, Co? 14m 83

Cobalt phosphide, C0P3 14m 85

Cobalt platinum, CoPt (disordered) 15m 167

Cobalt platinum, CoPt (ordered) ... 15m 168

Cobalt platinum, CoPts

(disordered) 15m 169

Cobalt platinum, CoPtg (ordered)... 15m 170

Cobalt Plutonium, C0PU2 14m 87

Cobalt Plutonium, C0PU3 15m 171

Cobalt Plutonium, CoPug 14m 89

Cobalt Plutonium, C02PU 14m 91

Cobalt Plutonium, C03PU 14m 92

Cobalt Plutonium, C017PU2 14m 94

Cobalt praseodymium, Co2Pr 14m 97

Cobalt rhodium sulfide, CogRhSg...- 14m 98

Vol. or

Sec. Page

Cobalt ruthenium sulfide, CogRuSg.. 14m 100

Cobalt samarium, Co2Sm 15m 173

Cobalt samarium, CosSm 13m 90

Cobalt silicate, Co2Si04

(orthorhombic) 4m 11 Cobalt silicon fluoride hydrate,

CoSiF6-6H20 3m 27

Cobalt sulfate, P-C0SO4 2m 14

Cobalt tantalum silicide,

Coi6Ta6Si7 14m 102

Cobalt thorium, Coj^7Th2 12m 64

Cobalt tin, Co3Sn2 13m 92

Cobalt tin oxide, Co2Sn04 15m 30

Cobalt tin vanadium, Co2SnV 15m 174

Cobalt tin zirconium, Co2SnZr 15m 175

Cobalt titanium oxide, CoTiOs 4m 13

Cobalt titanium silicide,

Coi6Ti6Si7 14m 104

Cobalt tungsten oxide, C0WO4 4m 13

Cobalt vanadium silicide, Co2VSi .. 15m 176

Copper, Cu 1 15

Copper ammine selenate,

Cu(NH3)4Se04 10m 87

Copper ammine sulfate hydrate,

Cu(NH3)4S04-H20 10m 90

Copper antimony oxide, CuSb20e .... 5m 27

Copper arsenate (trippkeite)

,

CUAS2O4 16m 120

Copper(I) bromide, CuBr 4 36

Copper(l) chloride (nantokite)

,

CuCl 4 35

Copper fluoride hydrate, CuF2*2H20 11m 25

Copper hydrogen phosphite hydrate,

CuHP03-2H20 11m 83

Copper hydroxide carbonate,

azurite, Cu3(0H)2 (C03)2 10 30

Copper hydroxide carbonate

(malachite), Cu2(0H)2C03 10 31

Copper(I) iodide (marshite) , Cul .. 4 38

Copper lead hydroxide sulfate,

linarite, CuPb (OH) 2 (SO4) 16m 34

Copper(I) oxide (cuprite), CU2O ... 2 23

Copper(II) oxide (tenorite) , CuO .. 1 49

Copper phosphate, Cu(P03)2 14m 15

Copper phosphate, a-Cu2P207 7m 113

Copper sulfate (chalcocyanite)

,

CUSO4 3m 29

Copper(II) sulfide (covellite), CuS 4 13

Copper uranium oxide, CUUO4 10m 93

Dichlorotetraaquochromium (III)

chloride dihydrate , [Cr (H2O) 4CI2]

C1-2H20 16m 31

Dysprosium arsenate, DyAs04 3m 30

Dysprosium arsenide, DyAs 4m 53

Dysprosium gallium oxide,

DysGagOig 2m 15 Dysprosium gold, DyAu 5m 66

Dysprosium nitride, DyN 4m 53

Dysprosium oxide, Dy203 9 30

Dysprosium silver, DyAg 5m 66

Dysprosium telluride, DyTe 4m 54

Dysprosium vanadium oxide, DyV04 .. 4m 15 Erbium arsenate, ErAs04 3m 31

Erbium arsenide, ErAs 4m 54

Erbium gallium oxide, Er3Ga50i2 •• lTM 12 Erbium manganese oxide, ErMnOs .... 2m 16

Erbium nitride, ErN 4m 55

169
Vol. or

Sec . Page

Erbium oxide, Er203 8 25

Erbium phosphate, ErP04 9 31

Erbium silver, ErAg 5m 67

Erbium telluride, ErTe 4m 55

Erbium vanadium oxide, ErV04 5m 29

Europium arsenate, EUASO4 3m 32

Europium(III) chloride, EUCI3 Im 13

Europium chloride oxide, EuClO .... Im 13

Europium gallium oxide,

EusGagOig 2m 17 Europium nitride, EuN 4m 56

Europium oxide, EuO 4m 56

Europium phosphate, EUPO4 11m 26

Europium(III) vanadium oxide, EUVO4 4m 16

Gadolinium arsenate, GdAs04 4m 17 Gadolinium arsenide, GdAs 4m 57

Gadolinium chloride hydrate,

GdCl3-6H20 7m 118

Gadolinium chloride oxide, GdClO .. Im 17 Gadolinium fluoride, GdF3 Im 14 Gadolinium gallium oxide,

Gd3Ga50i2 2m 18

Gadolinium indium, Gdin 5m 67

Gadolinium nitride, GdN 4m 57

Gadolinium oxide, Gd203 Im 16

Gadolinium silver, GdAg 6m 87

Gadolinium titanium oxide, Gd2Ti05 8m 32

Gadolinium vanadium oxide, GdV04 .. 5m 30

Gallium, Ga 2 9 Gallium arsenide, GaAs 3m 33

Gallium lutetium oxide, GasLu30i2 2m 22

Galli'im magnesium, Ga2Mg 12m 48

Gallium magnesium, Ga5Mg2 12m 51

Gallium neodymium oxide, Ga5Nd30j^2 1TM 34

Gallium oxide, C(-Ga203 4 25

Gallium phosphate (a-quartz type)

,

GaP04 8 27 Gallium phosphate hydrate,

GaP04-2H20 8m 34

Gallium samarium oxide, Ga5Sm30i2 In ^2

Gallium ytterbium oxide, Ga5Yb30;i2 Im 49

Gallium yttrium oxide, Ga5Y30i2 •-• lTM 50

Germanium, Ge 1 18

Germanium iodide, Gel2 4m 58

Germanium(lV) iodide, Gel4 5 25

Germanium oxide, Ge02 (hexagonal)

(low form) 1 51

Germanium oxide, Ge02

(tetragonal) (high form) 8 28

Gold, Au 1 33

Gold chloride, AuCl 16m 37

Gold(I) cyanide, AuCN 10 33

Gold holmium, AuHo 5m 68

Gold magnesium, AuMg 6m 83

Gold niobium, AuNbs 6m 16

Gold potassium cyanide, AuK(CN)2 .. 8m 36

Gold tin, AuSn 7 19 Gold titanium, AuTi3 6m 17 Gold vanadium, AUV3 6m 18

Hafnium, Hf 3 18

Holmium arsenate, H0ASO4 3m 34

Holmium fluoride, H0F3 10m 23

Holmium nitride, HoN 4m 58

Holmium oxide, H02O3 9 32

Holmium selenide, HoSe 4m 59

Holmium silver, HoAg 5m 68

Holmium vanadium oxide, H0VO4 4m 18

Vol. or

Sec. Page

Hydrogen amidosulfate , H2NSO3H 7 54

Hydrogen arsenate, H5AS3O10 7m 84

Hydrogen borate, p-HB02 (monoclinic) 9m 71

Hydrogen borate (metaborite)

,

HBO2 (cubic) 4m 27 Hydrogen iodate, HIO3 5 28

Hydrogen iodate, HI3O8 8m 104

Hydrogen phosphate hydrate,

H3P04-0.5H20 12m 56

Hydrogen tellurate, HgTeOg 12m 34

Indium, In 3 12 Indium arsenide, InAs 3m 35

Indium oxide, In203 5 26

Indium phosphate, InP04 8 29

Indium sulfide, In2S3 11m 30

Iodine, I2 3 16

Iridium, Ir 4 9 Iridium niobium, IrNbs . . 6m 19

Iridium oxide, Ir02 4m 19

Iridium titanium, IrTi3 6ra 20

Iridium vanadium, IrV3 6m 21

Iron, a-Fe 4 3 Iron arsenide, FeAs Im 19

Iron arsenide (loellingite) , FeAs2 10 34

Iron bromide, FeBr2 4m 59

Iron carbonate, siderite, FeCOs ... 15m 32

Iron chloride hydrate, FeCl2-2H20 11m 32

Iron fluoride hydrate, FeF2-4H20 11m 90

Iron hydroxide sulfate hydrate,

butlerite, Fe(0H)S04 •2H2O 10m 95

Iron iodide, Fel2 4m 60

Iron(Il,IlI) oxide (magnetite),

Fe304 5m 31

Iron phosphate, FeP04 15m 33

Iron phosphate hydrate (vivianite)

,

Fe3(P04)2-8H20 16m 38

Iron sulfate, Fe2(S04)3 16m 39

Iron sulfate hydrate (melanterite)

,

FeS04-7H20 8m 38

Iron sulfide (pyrite) , FeS2 5 29

Iron thorium, Fei7Th2 12m 67

Iron titanium oxide (ilmenite)

,

FeTiOg I5m 34

Lanthanum arsenate, LaAs04 3m 36

Lanthanum arsenide, LaAs 4m 60

Lanthanum borate, LaBOs Im 20

Lanthanum chloride, LaCl3 Im 20

Lanthanum chloride oxide, LaClO ... 7 22

Lanthanum fluoride, LaY^ 7 21

Lanthanum magnesium, LaMg 5m 69

Lanthanum niobium titanium oxide,

LaNbTiOg 3m 37

Lanthanum nitrate hydrate,

La(N03)3-6H20 8m 40

Lanthanum nitride, LaN 4m 61

Lanthanum oxide, La203 3 33

Lanthanum phosphide, LaP 5m 69

Lanthanum selenide, LaSe 4m 61

Lanthanum titanium oxide, La2Ti207 15m 35

Lanthanum zinc, LaZn 5m 70

Lead, Pb 1 34

Lead borate, PbB407 4m 19 Lead bromide, PbBr2 2 47 Lead bromide chloride, PbBrCl 11m 33

Lead bromide fluoride, PbBrF 10m 25

Lead bromide hydroxide, PbBr(OH) .. 16m 40

Lead bromide oxide, Pb302Br2 5m 32

0
Vol. or

Sec.

Lead carbonate (cerussite) , PbCOs 2 Lead chloride (cotunnite) , PbClz 12m

Lead chloride fluoride (matlockite)

,

PbClF 13m

Lead chromium oxide, PbzCrOs 14m

Lead fluoride, a-PbFz

(orthorhombic) 5 Lead fluoride, p-PbFz (cubic) 5 Lead fluoride iodide, PbFI 10m

Lead hydrogen arsenate (schultenite)

,

PbHAs04

..

14m

Lead hydrogen phosphate, PbHP04.... 15m

Lead hydroxide phosphate,

PbsOH(P04)3 8 Lead(II) iodide, Pbiz 5 Lead molybdenum oxide (wulfenite)

,

PbMo04 7 Lead nitrate, Pb(N03)2 5 Lead oxide (litharge), PbO (red,

tetragonal) 2 Lead oxide (massicot), PbO (yellow,

orthorhombic) 2 Lead(II,III) oxide (minium), Pb304 8 Lead oxide sulfate, Pb505S04 10m

Lead selenido (clausthalite) , PbSe 5 Lead strontium nitrate,

Pt'.33Sr.67(N03)2 12m

Lead strontium nitrate,

Pb.67Sr.33(N03)2 12m

Lead sulfate (anglesite), PbS04 ... 3 Lead sulfide (galena), PbS 2 Lead tin oxide, Pb2Sn04 10m

Lead titanium oxide (macedonite)

,

PbTi03 5 Lead tungsten oxide (stolzite)

,

PbW04 (tetragonal) 5m

Lead uranium oxide, Pb3U0e 8m

Lithium aluminum fluoride,

a-LiaAlFg 8m

Lithium arsenate, Li3As04 2m

Lithium azide, LiH^ 8m

Lithium barium fluoride, LiBaFs ... 5m

Lithium beryllium fluoride, Li2BeF4 7m

Lithium borate, Li2B407 8m

Lithium bromide, LiBr 4 Lithium calcium aluminum boron

hydroxy silicate, liddicoatite

,

Ca(Li,Al)3AlsB3Si6027(0,0H)3(0H,F) 16m

Lithium carbonate, Li2C03 8m

Lithium chlorate hydrate,

LiC104-3H20 8 Lithium chloride, LiCl 1 Lithium chromium oxide hydrate,

Li2Cr04-2H20 16m

Lithium fluoride, LiF 1 Lithium gallium oxide, LiGa02 10m

Lithium hydroxide hydrate, LiOH-H20 11m

Lithium iodate, LiI03 (hexagonal) 7 Lithium iodate, LiI03 (tetragonal) 10m

Lithium molybdenum oxide, Li2Mo04

(trigonal) Im Lithium niobium oxide, LiNbOs 6m

Lithium nitrate, LiN03 7 Lithium oxide, Li20 Im Lithium phosphate hydrate,

Li3P309-3H20 2m

Vol. or Page Sec. Page

56 Lithium phosphate, low form

23 21

Lithium phosphate, high form.

25 Ll3P'J4 3m 39

16 Lithium potassium sulfate, KLibU4 3m 43

Lithium rubidium fluoride, LiRbF2 /m TOO Izo

31 10m 100

j3 l^m 19 ZO Lithium silver bromide.

^^.2^&,8'^^ izm tr c JD

1 o io Lithium silver bromide,

3 / Li.4Ag.6Br Izm 55

Lithium silver bromide.

33 Li.6Ag.4Br 12m 55

34 Lithium silver bromide.

Li.8Ag.2Br 12m 55

23 Lithium sodium aluminum fluoride,

3d ym 23

Lithium sodium sulfate, LiNaS04 . .

.

om ZH

30 rom 26

Lithiuni sulfate hydrate

,

4m zz lUm 101

27 Lithium tantalum oxide, LilaU3 14m 20

38 10m 102

16m 45

J J Lithium tungsten oxide , Li2W04

im 0 c ZD

J J Lithium tungsten oxide hydrate

,

O / Tn -A c-u n zm O A zO

lis Lithium uranium fluoride, LiUF^ . .

.

"7 nr. /m 1 Jl

zy om 00

Lutetium manganese oxide, LuMnOa .

.

Zm Z j

39 4m 62

Lutetium oxide, LU2O3 im z7 34 Lutetium vanadium oxide, LUVO4 .... 5m 37

109 1 10

Magnesium aluminum oxide (spinel)

,

nil ill ngAl2U4 ym ZD

19 Magnesium aluminum silicate (low

113 cordierite), Mg2Al4Si5028

35 Im 0 0 28

126 Magnesium aluminum silicate

114 l,inaialitej ng2Al4bi sUj^g

30 Im 29

Magnesium aluminum silicate

(.pyropej, Mg3Al2 (.aiU4 ; 2 4m ZH

HZ lldglltriiX M ra*>n^O"» 11UUIm UOlTaLc, *~v v* 0 ^ M ^ D

^-'§2 2 5 HZ 4m ZD 4m DZ

34 Magnesiuni bromide hydrate,

OZ Mt>R*- .AH n Tim iim JD Magnesiuni carbonate (magnesite),

44 -7 ZO

61 Magnesium cerium nitrate hydrate.

31 r*^ /XT A ^ .0/11 r\ Mg3Le2(N03)i2 24H2O 10 20

92 Magnesium chlorate hydrate,

26 7m 30

33 Magnesium chloride (chloroJ. ±m Q A 23 Magnesiujii chloride hydrate,

22 MgCl2-12H20 7m 135

27 Magnesium chloride hydrate

25 (bischofite) , MgCl2-6H20 11m 37

Magnesium chromium oxide

20 (magnesiochromite) , MgCr204 9 34

171
Vol. or

Sec. Page

Magnesium chromium oxide hydrate,

MgCr04-5H20 15m 39

Magnesium fluoride (sellaite) , MgF2 4 33

Magnesium fluoride silicate

(humite), Mg7F2Si30i2 Im 30

Magnesium fluoride silicate

(norbergite) , Mg3F2Si04 10 39

Magnesium gallium oxide, MgGa204 .. 10 36

Magnesium germanium oxide,

Mg2Ge04 (cubic) 10 37

Magnesium germanium oxide,

Mg2Ge04 (orthorhombic) 10 38

Magnesium hydrogen phosphate

hydrate, newberyite, MgHP04-3H20 7m 139

Magnesium hydroxide (brucite)

,

Mg(0H)2 6 30

Magnesium iron hydroxide carbonate

hydrate, pyroaurite,

Mg6Fe2(0H)i6C03-4H20 (rhomb.) 10m 104

Magnesium iron hydroxide carbonate

hydrate, sjogrenite,

Mg6Fe2(0H)i6C03-4H20, (hexag.) ... 10m 103

Magnesium lanthanum nitrate

hydrate, Mg3La2(N03) 12 •24H20 Im 22

Magnesium manganese oxide, MgMn204 10m 35

Magnesium mercury, MgHg 6m 84

Magnesium molybdenum oxide, MgMo04 7m 28

Magnesium nickel oxide, MgNi02 .... 10m 36

Magnesium oxide (periclase) , MgO .. 1 37

Magnesium phosphate, Mg(P03)2 13m 26

Magnesium phosphate, cy-Mg2P207 •••• 9m 73

Magnesium selenide, MgSe 5m 70

Magnesium selenite hydrate,

MgSeO3-6H20 8m 116

Magnesium silicate, enstatite,

MgSi03 6 32

Magnesium silicate (forsterite)

,

Mg2Si04 1 83

Magnesium sulfate hydrate

(kieserite), MgS04-H20 16m 46

Magnesium sulfate hydrate

(epsomite), MgS04-7H20 7 30

Magnesium sulfide, MgS 7 31

Magnesium sulfite hydrate,

MgS03-6H20 9m 26

Magnesium tin, Mg2Sn 5 41

Magnesium tin oxide, Mg2Sn04 10m 37

Magnesium titanium oxide

(geikielite) , MgTi03 5 43

Magnesium titanium oxide, Mg2Ti04 12m 25

Magnesium tungsten oxide, MgW04 ... 13m 27

Manganese, Cf-Mn 7m 142

Manganese aluminum oxide (galaxite)

,

MnAl204 9 35

Manganese bromide, MnBr2 4m 63

Manganese (II ) carbonate

(rhodochrosite) , MnCOa 7 32

Manganese chloride (scacchite),

MnCl2 8m 43

Manganese chloride hydrate,

MnCl2-2H20 11m 38

Manganese chloride hydrate,

MnCl2-4H20 9m 28

Manganese cobalt oxide, MnCo204 ... 9m 30

Manganese fluoride, MnF2 10m 105

Manganese iodide, Mnl2 4m 63

Vol. or

Sec. Page

Manganese iron oxide (jacobsite),

y 00

MnO D

1 i<liig<3llC a C UAXUC ^ ^ y L U J. U.O X J J p llllUO 1XUIll flm J7

X XIli 7 J

Mn^O . XUIll JO

llClllgclll.CoC: UA-LUC: liyULUAXUC y gI.UU.LXUt::: y (Y-MnOOH X Xlll Q7

1 Am zx91

Mjinojin^^^^^ 'nVmQnhal"^ Mn^xP.,%.0^ 15m AlHX

iidiigdiicoc pxiu bpiid J iiiig v. / 2 * * • • 1 fim LlH 1 M ^T^f>^n£>0^ Mn ^ ^ 1xu(1 Al

iidLLgciiit:: b c biixxaUc; iiyciirdLc

1XOIll Am AQ

ilcillgcilltrbc bUXXXUc l^aXdUalLUl Lc J y (y-MnS 4 11

15m 42

Mangane se ( I I ) tungsten oxide

(huebnerite ) MnWO^^ 2m 24

1. la ll^a LLC btr VdilClUX LUU U A X UC y LILIO "2^7 / J iicLLULy duixuc: ciixux-XUc , ngi'in2*-'-i- . . • 1 flm An Mercury ammine chloride

,

"8lWW3.'2^-'-2 X im

lum lU / lum liU

-7/ 55

X jm

Mercury chloride (calomel)

,

1X jni '=lm ilcLCULy dlXOiXCltr bU-XXXUCj

rv-Ho«n Am0111 lift xxo

rn j-^ ^^ii'^XTi Tl I r^XT^ni TJ rt ( 1^ XT i _ 0"^^

M/a Y' c\ \ Y'\T iTTi fliinrnHfi Mo\* « 2m

M^a vr* 1 1 »*T7 ill "i/^H"i/l£» TTrtT 4 AQ

7m ' 32

Mercury(II) oxide (inontroydite) , Q

M^i ilCXLULy^XX vr* 1 1 1*\7 fTTl CAnAn~i/ia ll'iomannn't'oi J bCXClLXUC ^L.X dUdLlLl X ^ ^

Mf*T"r*iiTV cjiil "Fatf* H(>SO,t 16m

Mo *" r*i 1 "v*"!? cii 1 T a 1" H o

.

16m

liCLl^tXLyi^XXy Mtt TT'i 1 irxr iTTi cnl bUXXXUC "Ft/So i r'Tnnanavi k.^-^ IXiXd. Do. L J y 1 7 Mo v/^i 1 v"t7 iTTi oil! "Ft/Io imo'l'a^'inncinaT*! lie L \^11L y \ ± i. J bUXXXUc: ^lllC Ud V,XlJXX<lU£l X J y Ho*? ( riihi" r ^ 4 21

M/^ 1 \7nHoniim nr\ 20

Mrt 1 \rT^ i^oniim iavconn/lo M/^—Ao..^ 10m lis XXJ 6m 28

M/^ 1 ttT^ HoniifT) i*\viiHo im/^l t7 r» Hi't'oi Mnfi»» ilU Xy UUcillXlll UAXUC v."'*-' -Ly UU X L tr _^ y Li\J\J^ '30

M/^ n X7 n Homim ciiIFt/^o itti/~\I \7 n Hon"! 1" o 1 liu X y uuciiUJii buxxxuc v_iu»jxy uLiciixcc,/ y

''•)

M0S2 5 '47

XT A /~\ /IX riYi Til m ^ Vc 0n 0 "f" Mn A c (i . ''i8 4m ^^4

ro

1 m Q9J^

nJon/i\T¥iiT i^m 1 /\ v* t no nJni 1 Im Neodymium chloride oxide, NdOCl.... 8 '37

^36 'l6

8 Neodymium oxide, Nd203 4 11m Uo

5m

5m •^71 Neodymium vanadium oxide, NdV04 ... 4m

4m ^64

1 7'
Nickel aluminum oxide, NiAl204 .... Nickel arsenide (ranmielsbergite)

,

NiAs2

Nickel arsenic sulfide

(gersdorf f ite) , NiAsS

Nickel bromide, NiBr2

Nickel(II) carbonate, NiCOg

(trigonal)

Nickel chloride, NiCl2

Nickel chloride hydrate,

NiCl2-6H20

Nickel fluoride, Nir2

Nickel fluoride hydrate, NiF2'AH20

Nickel gallium oxide, NiGa204

Nickel germanium oxide, Ni2Ge04 ... Nickel iron oxide (trevorite)

,

NiFe204

Nickel nitrate hydrate,

Ni(N03)2-6H20

Nickel(ll) oxide (bunsenite) , NiO

Nickel phosphate, Ni(P03)2

Nickel phosphide, Ni]^2P5

Nickel silicon fluoride hydrate,

NiSir6-6H20

Nickel sulfate, NiS04

Nickel sulfate hydrate (retgersite)

,

NiS04-6H20

Nickel sulfide, millerite, NiS .... Nickel tungsten oxide, NiW04

Nickel yttrium, NisY

Niobium chloride oxide, NbClsO .... Niobium osmium, NbsOs

Niobium platinum, NbsPt

Niobium silicide, NbSi2

Niobium silicide, Of-NbsSis

Niobium silicide, p-NbsSis

Osmium, Os

Osmium titanium, OsTi

Palladium, Pd

Palladium hydride, PdHo.706

Palladium oxide, PdO

Palladium selenium (palladseite)

,

Pdl7Sei5

Palladium vanadium, PdVs

Phosphorus bromide, PBr7

Phosphorus oxide (stable form I),

P2O5 (orthorhombic)

Phosphorus oxide (stable form II),

P2O5 (orthorhombic)

Phosphorus oxide (metastable form)

,

P4O10 (rhombohedral)

Platinum, Pt Platinum titanium, PtTis

Platinum vanadium, PtVs

Plutonium arsenide, PuAs

Plutonium phosphide, PuP

Plutonium telluride, PuTe

Potassium aluminum sulfate,

KA1(S04)2

Potassium aluminum sulfate hydrate

(potash alum), KAl (SO4) 2 " I2H2O ... Potassium barium chromium oxide,

K2Ba(Cr04)2

Potassium barium iron titanium

oxide , Ki . leBao .72^60 . seTis

.

ss^is

Potassium barium molybdenum oxide,

K2Ba(Mo04)2

Vol. or Vol. or

Sec. Page Sec. Page

9 42 Potassium barium nickel nitrite.

K9BaNi(N0p)e 9m 32

10 42 Potassium borate hydroxide hydrate.

KoB40^(OH)4-2HoO 15m 46

Im 35 9 44

10m 119 7 38

Potassium bromide, KBr 1 66 Im 36 Potassium bromide chloride,

9m 81 8m 46

Potassium bromide iodide,

11m 42 11m 44

10m 121 Potassium bromide iodide,

11m 43 11m 45

10 45 Potassium cadmium fluoride, KCdFs 8m 47

9 43 Potassium cadmium sulfate.

K2Cd9(S04), 7m 34

10 44 Potassium calcium carbonate

(fairchildite) , K2Ca(C03)2 8m 48

12m 26 Potassium calcium chloride, KCaCls 7m 36

1 47 Potassium calcium fluoride, KCaFs 8m 49

14m 22 Potassium calcium magnesium sulfate.

9m 83 K2CaMg(S04)3 7m 37

Potassium calcium nickel nitrite.

8 38 K2CaNi(N02)6 9m 33

2m 26 Potassium calcium sulfate,

K2Ca2(S0^)3 7m 39

7 36 Potassium calcium sulfate hydrate

Im 37 (syngenite), K2Ca (SO4) 2 -HgO 14m 25

2m 27 Potassium cerium fluoride, p-KCeF4 12m 59

10m 123 3m 42

7m 148 Potassium chlorate, KCIO4 6 43

6m 30 Potassium chloride (sylvite), KCl 1 65

6m 31 Potassium chromium oxide, K3Cr08 .- 3m 44

8 39 Potassium chromium oxide (lopezite)

,

15m 43 K2Cr207 15m 47 15m 44 Potassium chromium oxide sulfate.

4 8 K2(Cr04) 33(304) 67 12m 28

6m 85 Potassium chromium oxide sulfate,

1 21 K2(Cr04) 67(304) 33 12m 27

5m 72 Potassium chromium sulfate.

4 27 KCr(S04)2 16m 58

Potassium chromium sulfate hydrate,

16m 139 KCr(S04)2-12H20 6 39

6m 32 Potassium cobalt(II) fluoride,

7m 150 KC0F3 6m 37

Potassium cobalt fluoride, K2C0F4 11m 46

9m 86 Potassium cobalt nitrite.

K3Co(N02)6 9 45

9m 88 Potassium cobalt(II) sulfate.

K2C02(S04)3 6m 35

9m 91 Potassium copper chloride, KCUCI3 7m 41

1 31 Potassium copper chloride hydrate

6m 33 (mitscherlichite) , K2CuCl4-2H20 .. 9m 34

6m 34 Potassium copper(ll) fluoride,

4m 65 KCuFg 6m 38

4m 65 7 39

4m 66 1 77

1 64

9m 31 Potassium germanium fluoride.

K2GeF6 6 41

6 36 Potassium hydrogen arsenate.

KH2ASO4 Im 38

14m 23 Potassium hydrogen phosphate.

KH2PO4 3 69

16m 147 Potassium hydroxide, KOH at 300 °C 4m 66

Potassium iodate, KIO3 15m 48

14m 24 7 41

173
Potassium iodide, KI Potassium iron chloride hydrate

(erythrosiderite) , K2FeCl5-H20 ... Potassium iron cyanide, K3Fe(CN)e

Potassium iron(II) fluoride, KFeFs

Potassium iron fluoride, KsFeFg ... Potassium iron sulfate (yavapaiite)

,

KFe(S04)2

Potassium lead chloride, KPb2Cl5 .. Potassium lead chromium oxide,

K2Pb(Cr04)2

Potassium lead molybdenum oxide,

K2Pb(Mo04)2

Potassium lead phosphate,

K2Pb(P03)4

Potassium lead selenate

,

K2Pb(Se04)2

Potassium lead sulfate (palmierite)

,

K2Pb(S04)2

Potassium magnesium chloride

hydrate (carnallite), KMgCl3-6H20

Potassium magnesium chromium oxide,

K2Mg2(Cr04)3

Potassium magnesium fluoride, KMgF3

Potassium magnesium fluoride,

K2MgF4

Potassium magnesium selenate

hydrate, K2Mg(Se04) 2 •6H2O

Potassium magnesium sulfate

(langbeinite) , K2Mg2(S04)3

Potassium magnesium sulfate hydrate

(picromerite) , K2Mg(S04) 2 * 6H2O

Potassium manganese(II) fluoride,

KMnF3

Potassium manganese oxide, KMn04

Potassium manganese(II) sulfate

(manganolangbeinite) , K2Mn2(S04)3

Potassium molybdenum oxide, K2M0O4

Potassium molybdenum oxide phosphate hydrate, K3 (M0O3) 12PO4 •4H2O

Potassium nickel fluoride, KN!iF3

Potassium nickel fluoride, K2NiF4

Potassium nickel(ll) sulfate,

K2Ni2(S04)3

Potassium niobium fluoride, K2NbF7

Potassium nitrate (niter), KNO3 ... Potassium nitrite, KNO2

Potassium nitrosyl ruthenium

chloride, K2NORUCI5

Potassium oxide, K2O

Potassium platinum bromide, K2PtBr6

Potassium platinum chloride,

KsPtClg

Potassium platinum fluoride,

K2PtF6

Potassium rhenium chloride, K2ReCl6

Potassium rhenium oxide, KRe04 .... Potassium rubidium chloride,

Ko.5RtiO.5Cl

Potassium rubidium chromium oxide,

KRbCr04

Potassium ruthenium chloride,

K2RUCI6

Potassium ruthenium oxide chloride

hydrate, K4RU2OCI *H20

Potassium selenate, K2Se04

Potassium selenide, K2Se

Potassium selenium bromide, K2SeBre

Vol. or Sec

.

J. age

1 68

lAm 27 9m 35

6m 39

9m 37

16m 59

13m 33

14m 28

14m 29

15m 50

15m 52

14m 30

8m 50

8m 52

6m 42

10m 42

10m 43

6m 40

8m 54

6m 45

7 42

6m 43

15m 53

8 43

7m 42

10m 45

6m 46

8m 120

3 58

9m 38

16m 61

10m 125

8 40

13m 34

6 42

2m 28

8 41

8m 76

12m 29

10 46

10 47 9m 41

10m 126

8 41

Vol. or

Sec. Page

Potassium silicon fluoride

(hieratite), K2SiF6

Potassium silver cyanide, KAg(CN)2

Potassium sodium aluminum fluoride

(elpasolite) , K2NaAlF6

Potassium sodium bromide,

K^NagBr

Potassium sodium bromide,

K,4Na.6Br

Potassium sodium bromide,

K,6Na.4Br

Potassium sodium bromide,

KgNagBr

Potassium sodium chloride,

K,2Na.8Cl

Potassium sodium chloride,

K.4Na.6Cl

Potassium sodium chloride,

K.6Na,4Cl

Potassium sodium chloride,

K.8Na,2Cl

Potassium sodium sulfate,

K.syNai .33SO4

Potassium sodium sulfate, KNaS04 .. Potassium sodium sulfate

(aphthitalitej , K3Na(S04)2

Potassium strontium chromium oxide,

K2Sr(Cr04)2

Potassium strontium selenate,

K2Sr(Se04)2

Potassium strontium sulfate

(kalistrontite) , K2Sr(S04)2

Potassium sulfate, K2S2O7

Potassium sulfate (arcanite) , K2SO4

Potassium sulfide, K2S

Potassium telluride, K2Te

Potassium thiocyanate, KCNS

Potassium tin chloride, K2SnCle . .

.

Potassium titanium fluoride, K2TiF6

Potassium tungsten oxide, K2WO4 ... Potassium vanadium oxide, KV3O8 ... Potassium zinc bromide hydrate,

KZnBr3-2H20

Potassium zinc fluoride, KZnFs .... Potassium zinc fluoride, K2ZnF4 ... Potassium zinc iodide hydrate,

KZnl3-2H20

Potassium zinc sulfate, K2Zn2(S04)3

Potassium zinc sulfate hydrate,

K2Zn(S04)2-6H20

Potassium zinc vanadium oxide

hydrate, K2Zn2Vio028 ' I6H2O

Potassium zirconium fluoride,

K3ZrF7

Praseodymium arsenate, PrAs04

Praseodymium arsenide, PrAs

Praseodymium chloride, PrCl3

Praseodymium chloride oxide, PrOCl

Praseodymium fluoride, PrFs

PraseodymiurQ sulfide, PrS

Praseodymium vanadium oxide, PrV04

Praseodymium zinc, PrZn

Rhenium, Re Rhodium, Rh

Rhodium vanadium, RhV3

Rubidium aluminum sulfate

hydrate, RbAl(S04)2-12H20

5 50

8m 78

9m 43

12m 62

12m 62

12m 62

12m 62

12m 63

12m 63

12m 63

12m 63

6m 48

6m 50

6m 52

15m 57

15m 58

14m 31

9m 99

3 62

10m 127

10m 128

8 44

6 38

7 40

11m 47 8m 56

11m 104

5 51

10m 46

11m 107

6m 54

7m 43

3m 45

q 46

4m

4m 67 Im 39

5 52

4d. 67

5m 40

5m 72

2 13

3 9 6m 56

6 44

174
Rubidium amide, RbNH2

Rubidium barium chromium oxide,

Rb2Ba(Cr04)2

Rubidium barium molybdenum oxide,

Rb2Ba(Mo04)2

Rubidium bromate, RbBrOs

Rubidium bromide, RbBr

Rubidium cadmium chloride, high

form, RbCdCls (tetragonal)

Rubidium cadmium chloride,

low form, RbCdCls (orthorhombic)

Rubidium cadmium sulfate,

Rb2Cd2(S04)3

Rubidium calcium chloride, RbCaCl3

Rubidium calcium fluoride, RbCaFs

Rubidium calcium sulfate,

Rb2Ca2(S04)3

Rubidium chlorate, RbClOs

Rubidium chlorate, RbC104

Rubidium chloride, RbCl

Rubidium chromium oxide, Rb2Cr04 .. Rubidium chromium oxide, Rb2Cr207

Rubidium chromium sulfate hydrate,

RbCr(S04)2-12H20

Rubidium cobalt(II) chloride,

RbCoCls

Rubidium cobalt fluoride, RbCoFs .. Rubidium cobalt sulfate,

Rb2C02(S04)3

Rubidium copper chloride hydrate,

Rb2CuCl4-2H20

Rubidium copper sulfate hydrate,

Rb2Cu(S04)2-6H20

Rubidium fluoride, RbF

Rubidium iodate, RblOs

Rubidium iodate, Rbl04

Rubidium iodide, Rbl

Rubidium iron chloride hydrate,

Rb2FeCl5-H20

Rubidium iron sulfate hydrate,

Rb2Fe(S04)2-6H20

Rubidium lead chromium oxide,

Rb2Pb(Cr04)2

Rubidium lead molybdenum oxide,

Rb2Pb(Mo04)2

Rubidium magnesium chromium oxide,

Rb2Mg2(Cr04)3

Rubidium magnesium chromium oxide

hydrate, Rb2Mg(Cr04) 2 •6H2O

Rubidium magnesium sulfate,

Rb2Mg2(S04)3

Rubidium magnesium sulfate

hydrate, Rb2Mg(S04)2 •6H2O

Rubidium manganese(ll) fluoride,

RbMnF3

Rubidium manganese sulfate,

Rb2Mn2 (504)3

Rubidium nickel(Il) chloride,

' RbNiClg .. Rubidium nickel sulfate,

' Rb2Ni2(S04)3

'^Rubidium nickel sulfate hydrate,

^- Rb2Ni (304)2 •6H2O

-Rubidium nitrate, RbNOs (trigonal)

«^Rubidium platinum chloride,

d< RbgPtCls

Rubidium platinum fluoride, Rb2PtFe

Vol . or Vol. or Sec

.

Pa ee Sec

.

Page

5m 73 Rubidium selenate, Rb2Se04 9m 44

Rubidium silicon fluoride, Rb2SiFg 6 49

14m 32 Rubidium strontium chloride.

RbSrCl3 7m 54

15m 59 Rubidium strontium chromium oxide,

8 45 Rb2Sr(Cr04)2 15m 64

7 43 Rubidium strontium sulfate,

Rb2Sr(S04)2 15m 65

5m 43 Rubidium sulfate, Rb2S04 8 48

Rubidium tellurium bromide.

5m 41 Rb2TeBr6 8 46

Rubidium tellurium chloride,

7m 45 Rb2TeCl6 8 48

7m 47 Rubidium tin chloride, Rb2SnClg ... 6 46. 8m 57 Rubidium zinc fluoride, RbZnF3 .... 7m 57

Rubidium zinc sulfate hydrate,

7m 48 Rb2Zn(S04)2 '61120 7m 55

8 47 Ruthenium, Ru 4 5 2m 30 Ruthenium titanium, RuTi 6m 86

4 41 Samarium arsenate, SmAs04 4m 33

3m 46 4m 68

15ra 60 Im 40

Samarium chloride oxide, SmOCl .... Im 43

6 47 Im 41

Samarium oxide, Sm203 (cubic) 4m 34

6m 57 Samarium silver, SmAg 5m 73

8m 58 Samarium tin oxide, Sm2Sn207 8m 77 Samarium vanadium oxide, SmV04 .... 5m 47 8m 59 Scandium arsenate, SCASO4 4m 35

Scandium arsenide ScAs 4m 68

10m 47 3 27 Scandium phosphate , SCPO4 8 50

8m 61 Scandium silicate (thortveitite)

,

8m 63 ScoSioO-? 7m 58

15m 62 Selenium, Se 5 54

2m 31 Selenium oxide (selenolite) , Se02 7m 60

4 43 13m 35

Silicon, Si (reference standard) .. 12m 2 14m 33 Silicon nitride, p-Si3N4 14m 116

Silicon oxide (0 or low

8m 64 cristobalite) , Si02 (tetragonal) 10 48

Silicon oxide (0 or low

14m 34 cristobalite), Si02 (tetragonal)

(calculated pattern) 15m 180

15m 63 Silicon oxide (cx or low quartz),

3 24

8m 66 Silicon oxide (p or high

cristobalite) , Si02 (cubic) 1 42

8m 68 Silver, Ag 1 23

Silver, Ag (reference standard) . .

.

8m 2 7m 50 5 56

Silver arsenic sulfide.

8m 70 xanthoconite , Ag3AsS3 8m 126

Silver bromate, AgBr03 5 57

5m 44 Silver bromide (bromargyrite) , AgBr 4 46

13m 36

7m 52 Silver chlorate, AgC103 7 44

Silver chloride (chlorargyrite)

,

6m 58 AgCl 4 44

Silver chromium oxide, Ag2Cr04 . . .

.

12m 30

8m 72 Silver cyanide AgCN 9m 48

Silver fluoride Ag2F 5m 53

8m 74 Silver iodate , AgI04 9 49

5m 45 Silver iodide (iodargyrite) , Agl

8 51

5 53 Silver iodide, y-AgI (cubic) 9 48

6 48 Silver manganese oxide, AgMn04 .... 7m 155

175
Vol. or

Sec. Page

Silver molybdeniun oxide, Ag2Mo04 .. 7 45

Silver nitrate, AgNOg 5 59

Silver nitrite, AgNOg 5 60

Silver oxide, Ag20 Im 45

Silver(II) oxide nitrate, AgyOgNOa 4 61

Silver phosphate, Ag3P04 5 62

Silver rhenium oxide, AgRe04 8 53

Silver selenate, Ag2Se04 2m 32

Silver sodium chloride,

Ag0.sNa0.5Cl 8m 79

Silver sulfate, Ag2S04 13m 37 Silver sulfide (acanthite) , Ag2S .. 10 51

Silver terbium, AgTb 5m 74

Silver thiocyanate, AgCNS 16m 62

Silver thulium, AgTm 5m 74

Silver yttrium, AgY 5m 75 Sodium, Na 9m 105

Sodium aluminum chloride silicate,

sodalite, Na8Al6Cl2 (Si04) g 7m 158

Sodium aluminum fluoride (chiolite),

Na5Al3Fi4 16m 63

Sodium aluminum sulfate hydrate

(soda almn), NaAl(S04)2 •I2H2O 15m 68

Sodium azide, a-NaNs , at -90 to -100 °C 8m 129

Sodium azide, p-NaNg 8m 130

Sodium beryllium calcium aluminum

fluoride oxide silicate, meliphanite,

(Nao.63Cai.37)Be(Alo.i3Sii.87)

(I'o.7506.25) 8m 135

Sodium beryllium calcium fluoride

silicate, leucophanite

,

NaBeCaFSigOg 8m 138

Sodium borate, Na2B407 I6111 64

Sodium borate, Na2B80]^3 7m 160

Sodium borate hydroxide hydrate

(borax), Na2B405 (OH) 2 • SHgO 16m 66

Sodium boron hydride, NaBH4 9 51

Sodium bromate, NaBr03 5 65

Sodium bromide, NaBr 3 47 Sodium bromide chloride,

NaBr.33Cl.67 11m 49

Sodium bromide chloride,

NaBr.67Cl.33 11m 50

Sodium calcium aluminum fluoride

hydrate, thomsenolite

,

NaCaAlFg-HgO 8m 132

Sodium calcium carbonate hydrate,

pirssonite, Na2Ca (CO3) 2 •2H2O 9m 106

Sodium calcium phosphate, p-NaCaP04 15m 69

Sodium calcium silicate, Na2CaSi04 10m 48

Sodium calcium sulfate (glauberite)

,

Na2Ca(S04)2 6m 59

Sodium carbonate hydrate (thermonatrite), Na2C03-H20 8 54

Sodium carbonate sulfate, Na4C03S04 11m 51

Sodium carbonate sulfate (burkeite),

Na6C03(S04)2 llm 52

Sodium carbonate sulfate,

Na6C03(S04)2 llm 53

Sodium carbonate sulfate,

Na6(C03)2S04 llm 54

Sodium chlorate, NaC103 3 51

Sodium chlorate, NaC104

(orthorhombic) 7 49

Sodium chloride (halite), NaCl 2 41

Sodium chromium oxide, Na2Cr04 .... 9m 48

Vol. or Sec. Page

Sodium chromium oxide hydrate

,

Na2Cr04-4H20 9m 50

Sodium chromium oxide hydrate,

Na2Cr207-2H20 7m 62

Sodium chromium oxide sulfate,

Na4(Cr04)(S04) llm 55

Sodium cobalt nitrite, Na3Co(N02)6 15m 70

Sodium cobalt(II) sulfate hydrate,

Na2Co(S04)2-4H20 6m 61

Sodium cyanate, NaCNO 2m 33

Sodium cyanide, NaCN (cubic) 1 78

Sodium cyanide, NaCN (orthorhombic)

at 6 °C 1 79

Sodium fluoride (villiaumite) , NaF 1 63

Sodium hydrogen carbonate hydrate,

trona, Na3H(C03)2 •2H2O 15m 71 Sodium hydrogen fluoride, NaHF2 ... 5 63

Sodium hydrogen phosphate,

Na3H(P03)4 10m 130

Sodium hydrogen silicate hydrate,

Na2H2Si04-4H20 7m 163

Sodium hydrogen sulfate hydrate,

NaHS04-H20 9m 52

Sodium hydroxide, NaOH at 300 °C . . 4m 69

Sodium iodate, NalOs 7 47

Sodium iodate, NaI04 7 48

Sodium iodide, Nal 4 31

Sodium iron fluoride, Na3FeF6 9m 54

Sodium lanthanum fluoride silicate,

(Na2La8)F2(Si04)6 7m 64

Sodium lanthanum molybdenum oxide,

NaLa(Mo04)2 10m 49

Sodium magnesium aluminum boron

hydroxide silicate, dravite,

NaMg3Al6B3(0H)4Si6027 3m 47

Sodium magnesium carbonate

(eitelite), Na2Mg(C03)2 Hm 56

Sodium magnesium sulfate

(vanthoffite) , Na6Mg(S04)4 15ra 72

Sodium magnesium sulfate hydrate,

bloedite, Na2Mg(S04)2 •4H2O 6m 63

Sodium magnesium sulfate hydrate

(loeweite), Na i2Mg7 (SO4) 13 • I5H2O 14iii 35

Sodium manganese(II) fluoride,

NaMnFs 6m 65

Sodium manganese sulfate hydrate,

Nai2Mn7(S04)i3-15H20 14m 37

Sodium mercury (II) chloride hydrate,

NaHgCl3-2H20 6m 66

Sodium molybdenum oxide, Na2Mo04 .. Im 46

Sodium molybdenum oxide, Na2Mo207 9m 110

Sodium neodymium fluoride silicate,

(Na2Nd8)F2(Si04)6 7m 66

Sodium nickel(ll) sulfate hydrate,

Na2Ni(S04)2-4H20 6m 68

Sodium nitrate (soda niter) , NaN03 6 50

Sodium nitrite, NaN02 4 62

Sodium oxide, Na20 10m 134

Sodium phosphate, Na3P309 3m 49

Sodium phosphate hydrate,

Na3P309-H20 3m 50

Sodium phosphate hydrate,

a-Na4P40i2 •4H2O (monoclinic) 13m 39 Sodium phosphate hydrate,

p-Na4P40i2-4H20 (triclinic) 2m 35

Sodium phosphate hydrate,

Na6P60i8-6H20 5m 54

176
Vol. or

Sec. Page

Sodium praseodymium fluoride

silicate, (Na2Pr8)F2(Si04)6 7m 68

Sodium selenate, Na2Se04 9m 55

Sodium selenide, Na2Se 10m 135

Sodium silicate, a(IIl), Na2Si205 8m 141

Sodium silicate, p-Na2Si205 10m 136

Sodium silicon fluoride

(malladrite) , Na2SiF6 16m 68

Sodium sulfate, Na2S04 11m 57

Sodium sulfate (thenardite) , Na2S04 2 59

Sodium sulfide, Na2S 10m 140

Sodium sulfite, Na2S03 3 60

Sodium telluride, NagXe 10m 141

Sodium tin fluoride, NaSn2F5 7m 166

Sodium titanium oxide, Na2Ti307 ... 16m 69

Sodium tungsten oxide, Na2W04 Im 47 Sodium tungsten(VI) oxide hydrate,

Na2W04-2H20 2m 33

Sodium zinc fluoride, NaZnFs 6m 74

Sodium zinc sulfate hydrate,

Na2Zn(S04)2-4H20 6m 72

Sodium zirconium fluoride,

Na72r6F3i 8m 144

Strontium aluminum hydroxide,

Sr3Al2(0H)i2 10m 50

Strontium aluminum oxide, Sr3Al20e 10m 52

Strontium arsenate, Sr3(As04)2 .... 2m 36

Strontium azide, Sr(N3)2 8m 146

Strontium borate, SrB204 3m 53

Strontium borate, SrB407 4m 36

Strontium bromide fluoride, SrBrF 10m 54

Strontium bromide hydrate,

SrBr2-6H20 4 60

Strontium carbonate (strontianite)

,

SrCOs 3 56

Strontium chloride, SrCl2 4 40

Strontium chloride fluoride, SrClF 10m 55

Strontium chloride hydrate,

SrCl2-2H20 11m 58

Strontium chloride hydrate,

SrCl2-6H20 4 58

Strontium chloride hydroxide

phosphate, SrgCl _ gs (OH) ^ 35 (PO4) 3 11m 60

Strontium chromium oxide, Sr2Cr04 16m 71

Strontium fluoride, Srr2 5 67

Strontium hydroxide, Sr(0H)2 13m 41

Strontium hydroxide hydrate,

Sr(0H)2-H20 13m 42

Strontium hydroxide hydrate,

Sr(0H)2-8H20 13m 43

Strontium indium hydroxide,

Sr3ln2(0H)i2 6m 76

Strontium iodide hydrate,

Srl2-6H20 8 58

Strontium manganese oxide,

SrMnOs (cubic) 10m 56

Strontium manganese oxide,

SrMn03 (hexagonal)

..

10m 58

Strontium molybdenum oxide, SrMo04 7 50

Strontium nitrate, Sr(N03)2 12m 31

Strontium oxide, SrO 5 68

Strontium oxide, Sr02 6 52

Strontium oxide hydrate, Sr02-8H20 11m 61

Strontium phosphate, 0(-Sr2P207 .... 11m 62

Strontium phosphate, C(-Sr3(P04)2 11m 64

Strontium scandium oxide hydrate,

Sr3Sc206-6H20 6m 78

Vol. or

Sec. Page

Strontium silicate, SrsSiOs 13ra 44

Strontium sulfate (celestite)

,

SrS04 2 61

Strontium sulfide, SrS 7 52

Strontium telluride, SrTe 4m 69

Strontium tin oxide, SrSnOs 8m 80

Strontium titanium oxide, SrTi03 .. 3 44

Strontium tungsten oxide, SrW04 ... 7 53

Strontium tungsten oxide, Sr2W05 .. 12m 32

Strontium vanadium oxide, Sr3(V04)2 15m 73

Strontium zirconium oxide, SrZrOs 9 51

Sulfamic acid, H2NSO3H 7 54

Sulfur, S (orthorhombic) 9 54

Tantalum, Ta 1 29

Tantalum silicide, TaSi2 8 59

Tellurium, Te 1 26

Tellurium(IV) oxide (paratellurite)

,

Te02 (tetragonal) 7 56

Tellurium(IV) oxide, paratellurite,

Te02 (tetragonal) 10 55

Tellurium(IV) oxide, tellurite,

TeOg (orthorhombic) 9 57

Terbium arsenate, TbAs04 3m 54

Terbium arsenide, TbAs 5m 75 Terbium nitride, TbN 4m 70

Terbium phosphide, TbP 5m 76

Terbium selenide, TbSe 5m 76

Terbium sulfide, TbS 5m 77 Terbium telluride, TbTe 5m 77 Terbium vanadium oxide, TbV04 5m 56

Thallium, a-Tl 16m 73

Thallium aluminum sulfate hydrate,

T1A1(S04)2-12H20 6 53

Thallium(I) arsenate, TI3ASO4 2m 37

Thallium azide, TIN3 8m 82

Thallium(I) bromate, TlBrOg 8 60

Thallium bromide, TlBr 7 57 Thallium cadmium sulfate,

Tl2Cd2(S04)3 8m 83

Thallium(l) chlorate, TICIO4 2m 38

Thallium(I) chlorate, TICIO3 8 61

Thallium(I) chloride, TlCl 4 51

Thallium chromium oxide, Tl2Cr04 .. 3m 54

Thallium chromium sulfate hydrate,

TlCr(S04)2-12H20 6 55

Thallium cobalt sulfate,

Tl2Co2(S04)3 8m 85

Thallium cobalt sulfate hydrate,

Tl2Co(S04)2-6H20 7m 70

Thallium copper sulfate hydrate,

Tl2Cu(S04)2-6H20 7m 72

Thallium fluoride, TIF 16m 74

Thallium gallium sulfate hydrate,

TlGa(S04)2-12H20 6 57

Thallium(I) iodate, TIIO3 8 62

Thallium(I) iodide. Til

(orthorhombic) 4 53

Thallium iron sulfate hydrate,

Tl2Fe(S04)2-6H20 8m 87

Thallium lead sulfate,

Tl2Pb(S04)2 15m 74

Thallium magnesium chromium oxide,

Tl2Mg2(Cr04)3 8m 89

Thallium magnesium sulfate hydrate,

Tl2Mg(S04)2-6H20 7m 74

Thallium manganese sulfate,

Tl2Mn2(S04)3 7m 76

7
Thallium nickel sulfate hydrate,

Tl2Ni(S04)2-6H20

Thalliumd) nitrate, TINO3

Thallium oxide (avicennite) , TI2O3

Thallium(lll) oxide, TI2O3

Thalliura(l) phosphate, TI3PO4

Thallium(III) phosphate, TIPO4

Thallium platinum chloride,

Tl2PtCl6

Thallium silicon fluoride, Tl2SiF6

Thallium strontium sulfate,

Tl2Sr(S04)2

Thallium(I) sulfate, TI2SO4

Thallium(I) thiocyanate, TICNS .... Thallium tin chloride, Tl2SnCl6 ... Thallium(I) tungsten oxide, TI2WO4

Thallium zinc sulfate hydrate,

Tl2Zn(S04)2-6H20

Thorium arsenide, ThAs

Thorium oxide (thorianite) , Th02 .

Thulium arsenate, TmAs04

Thulium arsenide, TmAs

Thulium nitride, TmN

Thulium oxide, Tm203

Thulium telluride, TmTe

Thulium vanadium oxide, TmV04

Tin, Of-Sn (cubic)

Tin, p-Sn (tetragonal)

Tin arsenide, SnAs

Tin arsenide, Sn^ g^^s

Tin(II) fluoride, 'SnF2

Tin hydrogen phosphate, SnHP04 .... Tin(lV) iodide, Snl4

Tin(II) oxide (romarchite) , SnO ... Tin(IV) oxide (cassiterite) , Sn02

Tin sulfide (berndtite) , p-SnS2 ... Tin(Il) telluride, SnTe

Titanium, Ti

Titanium(III) oxide, TiO^^s^^s

Titanium oxide (anatase) , Ti02 .... Titanium oxide, brookite, Ti02

(orthorhombic)

Titanium oxide (rutile) , Ti02

Titanium silicide, Ti5Si3

Titanium sulfide, TiS2

Titanium sulfide, Ti2S

Tungsten, W

Tungsten, W (reference standard) .. Tungsten sulfide (tungstenite) , WS2

Uranium oxide, UO

Uranium oxide (uraninite) , UO2 .... Uranium selenide, USe

Uranium telluride, UTe

Vanadium, V Vanadium(V) oxide (shcherbinaite)

,

V2O5

Vanadium sulfide, a-V^^S Vanadium sulfide, P-V3S

Ytterbium arsenate, YbAs04

Ytterbium arsenide, YbAs

Ytterbium nitride, YbN

Ytterbium oxide, Yb203

Ytterbium selenide, YbSe

Ytterbium telluride, YbTe

Ytterbium(III ) vanadium oxide,

YbV04

Yttrium arsenate, YASO4

Vol. or Vol. or Sec

.

Page Sec

.

Page

V "t" VT 1 1 m 0 v" 0 £^ n 1 VA c 4m 1

L

7ft / 0 1xmm Di^ 1 0 Do 00

9 ft zo

1 Am 77 Yttriuni phosphate (xenotime) , YPO4 Q 0 / z Zo9ft Dm oUftA 7 Do=;ft 4m 7R/D

/ Jy Yttrium titanium oxide, Y2Ti05 .... 11m xxm 1XiD1 Q Dm Dy

cJ / u X

1xoA

D D D

7r\ AT n z DOQC

7q/ D

7 T ¥^ Q mm ~\ \\ >" r\ rr» 1 ^ / I Wl4 * 1 H V* ZiXlll- dtlUilXLLtr ULUUlJ-LlC^ iill ^INilo J 9 2

1X 1XUlm Aft 00

0 Dy Zinc ammine chloride, Zn (NH3 ) 2

2

xum Dy

Q0 4m QQ DH um Aft

int /. ft HO Zinc carbonate, smithsonite, ZnC03 00 oy Zinc chlorate hydrate,

7m/m ftA OK) 7r» /Tin « Aw n 1xomAm 7Q/ y

4(0 7n 9m Dy

1

J.

c: 7 X UiU

0111 JO 7*^ 71 D Am 71/ J. Zinc fluoride hydrate, Znp2*AH20 .

.

X XUl AQoy

Q Do xu1 A DO'^A Am 79/ Z Zinc hydroxide silicate hydrate

,

Olu "^7 Uciu J.I1IU rp11 J. Lc , iiii^ ^uri^ 2 2 7 ^2 • * 0 62

0Z IZ Q AAOU

"11. 9A LtLll\^ i-Lxjll UaXCJc ^1Lc11L1\.J.X11XUc^,

4m "57 D / Qmym AnOU

j-DBl 7A/ D Zinc manganese oxide (hetaerolite)

D J. 7nMri «n 1 Am AlU X 13m 46 £iXiic uiu X y u u cii Luii 'jAxuc , £jU2'--^'-'3 8 • • • 7m 173

5 71 LtA^LiK. IlXULal-Ci liyULdL-Cz, 4 28 12m 36

]^ SA 9c. 9S 9m 57 16m 80

7 61 7in*~ -nhncr»ha1-*=> R-7n-. ^'Pfl . ^ 16m 81

4 7 n n T> r\ c* TA ri o Q 7 _ f Pil 1 — 16m 00

Qy J y Zinc phosphate hydrate (hopeite)

,

7m/ 111 0£. 7r> /"pn • Au n 1 Am ft'^ D

9*^ Dm "^7 D / Zinc silicate (willemite), Zn2Si04 7 A9DZ 7m OD Zinc silicon fluoride hydrate.

Q0 0*+ 7r,'^^v -AW n ft0 7n 4m 72 ZjXIIU blXXXaLc l_^XilR.Ut>XUC^ , LiiXO\J ^ ... 7 64 Am0111 1 AQ Zinc sulfate hydrate (goslarite)

,

j- 28 7nCn «7M„n g 7X 8m 2 ZiXUi- 7-iT^/^ ciil-f-iHo bUXXXLlC 1^WU.L T.Tj i>"'h'7"i't"<ai L^XLC fv— 7n^ ^ , U £jI1lII 3 65 2 14

jm 7ft Zinc sulfide (sphaelerite) , p~ZnS

Z DO z9 ^m 7ft / 0 Dm^m J 0 4m 7*^

/ D 1xumAm Qmym DO 1X Qmjm

1 9m ^7J / Q0 Ou Zinc tungsten oxide (sanmartinite)

,

1x*+ui Am lift J- J. 0 40

1 Am 2 ]^]^ 4m ^ft Do J111 60uu 4m 7'^

/ D 1XIUm SI 4m 7/. IH Rm OU

6m 80 5m 81

5m 79 4m 75 5m 79 Zirconium silicate , zircon , ZrSi04 4 68

Zirconium sulfate hydrate

5m 58 (zircosulfate) , Zr(S04)2 •4H2O 7 66

2m 39

178
CUMULATIVE ORGANIC FORMULA INDEX

Vol. or

Sec. Page

CH4N20 Urea 7 61

CH5N02 Ammonium formate 11m 9 C2Ag204 Silver oxalate 9m 47

C2Fe04-2H20 Iron oxalate hydrate (humboldtine) 10m 24

Calcium formate 8 16

C2H204-2H20 Oxalic acid hydrate l6m 55

C2H204Pb Lead formate 8 30

C2H204Sr Strontium formate 8 55

C2H204Sr-2H20 Strontium formate hydrate (orthorhombic) 8 56

C2H3KO4 Potassium formate-formic acid complex 9m 93

CgHgNaOg-SHzO Sodium acetate hydrate 15m 66

C2H4N2O2 Glyoxime 8m 102

C2H7NO2 Ammonium acetate 8m 95

C2H8N204-H20 Ammonium oxalate hydrate (oxammite) 7 5 C2K204-H20 Potassium oxalate hydrate 9m 39

C2Li204 Lithium oxalate 10m 34

C2Na204 Sodium oxalate 6m 70

C204Rb2-H202 Rubidium oxalate perhydrate 9m 102

C3H7N02 L-Alanine 8m 93

C3H7N02S L-Cysteine 11m 86

C3H10C1N Trimethylammonium chloride 9iii 113

C4H4Ca0s-2H20 Calcium malate hydrate 10m 76

C4H4KNa06-4H20 Potassium sodium tartrate hydrate 15m 55

C4H4N08Y-H20 Ammonium yttrium oxalate hydrate 8m 97

C4H4Na206-2H20 Sodium D-tartrate hydrate 11m 110

C4H6Co04-4H20 Cobalt acetate hydrate 12m 19 C4H6Ni04-4H20 Nickel acetate hydrate 13m 31

^4^606 D-Tartaric acid 7m 168

C4H7N3O Creatinine 15m 31

C4H8N8O8 a-HMX 11m 100

C4H8N8O8 P-HMX 11m 102

C4H8N8O8 Octahydro-1 ,3,5 , 7-tetranitro-

- 1,3,5 , 7-tetrazocine , alpha

11m 100

C4H8N8O8 Octahydro-1 ,3,5 , 7-tetranitrol,3,5,7-tetrazocine,beta- 11m 102

C4H22B20 bis- (o-Dodecacarborane) 6m 7 C5H4N4O3 Uric acid, phase 1 (calc. pattern) 8m 154

C5H4N4O3 Uric acid, phase 1 16m 78

C5H7CuN04-2H20 Copper glutamate hydrate 7m 110

C5H7N04Zn-2H20 Zinc glutamate hydrate 7m 170

C6H3N3O7 Picric acid 16m 56

C6H5NO2 Nicotinic acid 16m 54

^6^602 7-Hydroquinone 8m 107

C6H8Cl2N4Zn Zinc diimidazole chloride 7m 123

^6^806 L-Ascorbic acid 8m 99

CgHi206 Dextrose 11m 28

^6^1206 Of-D-Glucose 11m 28

C6HisHo0i2S3'9H20 Holmium ethylsulfate hydrate Im 18

C6Hi5Nd0i2S3-9H20 Neodymium ethylsulfate hydrate 9 41

C7H5Br02 o-Bromobenzoic acid 16m 22

C7H5CIO2 m-Chlorobenzoic acid 16m 30

C7H5FO2 p-Fluorobenzoic acid 16m 36

C7H9NO2S Methyl sulfonanilide 9m 78

C7H12O4 Pimelic acid 7m 153

C8H4Hg204 Mercury o-phthalate 10m 113

C8H5KO4 Potassium hydrogen o-phthalate 4m 30

C8H5O4TI Thallium hydrogen phthalate 16m 75 C8H7N3O7 2 , A , 6-Tr initrophenetole 8m 152

C8H8O3 p-Anisic acid 16m 11 CgHgNO Acetanilide (calc. pattern) 14m 38

CgHgNO Acetanilide 16m 7 C8HiiN2Na03 Sodium barbital 16m 157

C8H12N2O3 Barbital, form I 15m 126

C8H12N2O3 Barbital, form II 15m 128

179
Vol. or

Sec. Page

C8H12N203 Barbital, form IV 15m 130

C9H14N203 Metharbital 15m 177

C 1± f)H \J 1x oNoOo £. £. 0 Allobarbital 14m 41

CioHisClNO (- ) -Ephedrine hydrochloride 16m 124

C11H16N2O3 Vinbarbital, form I 16m 162

C11H18N2O3 Amobarbital, form I 15m 114

Amobarbital , form II 15m 117

'-'12H10N2 Azobenzene 7m 86

C12H12N2O3 Phenobarbital , form III 16m 144

C12H16CI2CUN8 Copper tetrapyrazole chloride 8m 31

Ci2Hi6Cl2N8Ni Nickel tetrapyrazole chloride 8m 44

Ci2Hi6CuNio06 Copper tetraimidazole nitrate 13m 24

C12H16N2 (N,N)-Dimethyltryptamine 14m 109

C12H16N2O Bufotenine 15m 133

C12H16N2O Psilocin 16m 152

^12^22^1

1

Sucrose 11m 66

C12H26N2O4 Hexamethylenediammoniuni adipate 7m 121

C13H21CIN2O2 Procaine hydrochloride 16m 149

C13H21N2O4P Psilocybin methanolate 16m 154

C14H11FO 4-Acetyl-2' -f luorodiphenyl 8m 91

C14H20CIN3S Methapyrilene hydrochloride 14m 112

C15H12O2 Dibenzoylme thane 7m 115

C16H13CIN2O Diazepam 14m 106

C16H13N N-Phenyl-2-naphthylamine 6m 29

C17H19CIN2S Chlorpromazine 14m 60

Ci7H2oClN03-3H20 Morphine hydrochloride hydrate 16m 133

C17H22CINO4 L-Cocaine hydrochloride 16m 114

C17H26CIN Phencyclidine hydrochloride 16m 141

Ci8H22BrN03-2H20 Codeine hydrobromide hydrate 16m 117

Ci8H24CdNi406 Cadmium hexaimidazole nitrate 8m 23

Cl8H24Nl4Ni06 Nickel hexaimidazole nitrate 7m 27

C18H28N204S (+) -Amphetamine sulfate 15m 119

Ci9H22ClN04-2H20 Naloxone hydrochloride hydrate 16m 136

C19H25CIN2 Imipramine hydrochloride 16m 129

C20H26CINO3 Benactyzine hydrochloride 16m 92

^20^34 Of-Dihydrophyllocladene , hartite

(or bombiccite) 16m 122

C21H23CIFNO2 Haloperidol 16m 127

^2 lH3o02 Cannabidiol 16m 111

C22H30O4 A^-Tetrahydrocannabinolic acid B 16m 160

C24H32N202Pd Palladium bis- (N-isopropyl-3-

ethylsalicylaldiminate) 7m 144

C25H15N6 N-Methylphenazinium-7 ,7,8,8-

tetracyanoquinodimethanide 7m 146

C33H40N2O9 Reserpine 8m 123

180
CUMULATIVE ORGANIC NAME INDEX

Vol. or Sec

.

Page

Acetanilide CoHr.NO VjgiiQi'iu Cralr v^Laxi-. ^dUUCXll_^ natl-prn^ 14in 38

Acetan.il ide r^H^NO 8 9 16m 7 4~Acet.yl"'2 ' -f luorodiphenyl r H FO Sm 91

Alanine , L~ rH^CHNHnfO^H 1^ 1 1 O \^ J Hi llOVjWOll Sm 93

rti-iODaLDlLdX "-10"12"2"-'3 14m 41

nlUO U a. L U 1. K, a X y ±L>L1I1 ± ^ 1 1"1 8"2"-'3 15m 114

Ainu UaLU J-\~d L y LU LIU XJ. ^ 1 1"18"2'-'3 15m 117

A mm n T 1 1 m o t~ 3 't" nllllllU Hi- LUll d ^ tr Ud l^C NH^ -CHoCOo 8m 95

rlllUIiUIl J. LUll L U L Ilia lIll^llV-'V/O 11m 9

rtimilOIl 1 UIll OAdXaUtr IlyLlId Uc 1, U AdllllllX Lt; J V.i'<H(j 2 ^ 2 4 ^^2 7 5 Annuo nium y1 1 r iujn oxalate hyd ira te iNii^i v_Vj2^4/2 ^2 8m 97

Amphetamine sulfate, ("*")" r M M n <^ '-18'^2 8"2'-'4^ 15m 119

p ~ Ani s i c acid ^8"8'-'3 16m 11

Ascorbic acid, L- run om Azobenzene / lU 86

Barbital , form I

1 96

Barbital, form II ^8"12"2"-'3 128

iJdLUJ.Ud±, Ravr»"i't"al T*^ vm T \7 i.ULlll J.V ^8" 1 2^' 2^3 15m 130

Udilui- y Zj J. LLC iiyuj. x v_i ci *^2 0^^2 6*^-'-^^^3 16m 92

(J OLUlllUUCilZiUXv. dl-i.U VjyllCUl-WO 16m 22

^ 1 2 1 6^^ 2 15m 133

P^iHiTiiiim h p "i mi H A 7 rv 1 n i 1" tji 1" f CdCCoH^Nolc ('NOo'jo 8m 23

Ca 1 c iiim fo rrna te Ca(HC02)2 8 16

Palpiiim \j a X v.. X ixiii mal^i1"p iiicixcit-ci hvHi^^il'p LLy \s 1^ a Ca fOoC^o ? CHoCHOH") •2HoO 10m 76

d 1111 u L/ X vJ X ^ X ^2 1^30^2 16m 111

m—111 Phi V^ll X Ai"nbf>n7r»i U 1. U U Cll^ \J X pI., api d J. Hu \j yll^V_/XV./0 16m 30

PbO 11 1X n^ TTi 1- L/ irnma 1. Vi/lll<3^7 1Xll^ n p 14m 60

V.jUUdXU dL,t;L.dL.C IiyULdLC rnrr«H^nr.^^*4Hrtn 12m 19

Pr^ppinp hvH YTi 1 n Y" 1 rl p T — Q. iijci iiyuj.v^v.iixi-'i.xt-icz ,

J-i 1 7 22 4 16m 114

Li 1 3x1 2 2 3 *^-ii- 2 16m 117

Copper glutamate hydrate CuCOoOofHoNCHCHoCHo') •2HoO 7m 110

Coppg J- tetraimidazole nitrate CufCoH^.No ) v^Liv.^3 ^ CNOo'jo 4 2-'4'- 3.'2 13m 24

PfTnTiPV" 1"p1"T";m\7i"?i7ril J. y 1, u ^ U X pd fhl V,11XW1.XVJC r>i"T Hp 8m 31

Ptp^I" V-f i. C C3 nX ni11 X nplie r >h,n-,o 15m 31

Pv^it'Pifip oy iZ> L-^xii^ T.— , xj HSCHo llLJVjilO -CHrNHol ull^ 11 1 1 V / -COOH *—' w w1

1

11m 86

ripvl" yriQp 11m 28

ri"i i^xdfl^pnpm ^crjjciiii r , oCl NnO 14m 106

L/XUcil.iuy 1111 tr Llldllc: *.^6"5'^'-'-' 2*^"2 / m lis X X J

/Vu

— uri"iViTTHvAT\h\7l 1 f\ t^~\ aH/arifi Viavl""il"fi ( r\v ± iiy u L upiiy X xu I. X dutriitr , iidLUXLcr \,UL but./iiiux^^xi.'Cr Amb 1 r n 1" p ^

y '-20"34 16m 122

TN^ ii ,11N"1y — T)"i XJ xiii^ mpl"^Liy hvlX

1" Tvnl" y L/ ^diiix flmi npii^ 1 2^^ 16^2 14m 109

b i s ~ ( o~Dodecaca rborane

)

^4^20^22 6m 7 KDhpHynnp nx/HyAnblAyiHp I — 1 — xi^iici-ij.xiicz iiyUii.L^\_iixui.xvJc, \_ J r , „H, ^ri NO 16m 124

^ i X LIU L U U trll^ U X V_ d l_ X U '-7"5''^'-'2 Glucose ,tt-D*- CgH]^206 11m 28

Glyox ime HoCoCNOHio 1 1 0 \j 0 \ 11 w1 1 y Q 8m 102

Hal 1 lu X ATiPTi Vh' L/ 1. X Hnl ^\J X ^21"23^-'--'-"^2 16m 127

ntrAdiiic uiiyxciicux diiuiiuiix iiiii dUxpdLc i.^jn2 J 4K^'->2'^3'^ > 2 v^ii2 ) 6 7m/ m X191^ X a-HMX ^4"8''8"-'8 11m xuu 1 no R-HMY p IliiA P H M n iim 1 n9

HnlnTiiim IlV^ Xlll X U4I1 p1'b\7l<iii1'Fat'p vZL-liyXoLlXJ-dCC HxrHval'p liyUl-dL-C: no [ v^2"5 '-*^4 J 3 ^^2^ 1 m 18

iiy HvHi"nnnn L. ^^uixiiuiid nnnp Y llv/X-- C i 1 ^ Wll 8m 107

TTm j-iiixj^i-ciiiixiic: ny^mH np hvHrriphl iiy'iLL'v^iix^Ji.xvitr nr"i Hp '^19"2S^-'-"2 16m 1xz.9Qy

TT"Ari Xl.*-»11 Avalp1"p iJAdXclUC h\7Hvat"p LiyuxdUc ih i iml^ aIHI'ttipi ^ ilUJllU <J X U U XlIC ) Ff>r„n rtrVj2^4 -PHoO ^ri2^ 1J.U111 Dm

T P a H "Fa ym a 1~ a PhfHPn "1 o Q0

T.i1"hiiim l-i X 1-11 X LUll AValai"^! L/AdXdI-C T p„n 2 2 4

1 Om

Mfa>"r"iiy\7 lll3l.L.LlXy A\J — piiL.lLdXdUC^ T*Ht'hQl al"^ P H ^'Pn^Ho'^-. '-6"4 >.^'-'2"8-' 2

1xumOm 11"^ i X J Methapyrilene hydrochloride C, ^Ho/iClNoS 14m 112

Metharbital C9H14N2O3 15m 177

Methyl sulf onanilide C6H5NHSO2CH3 9m 78

N-Methylphenazinium-7 , 7 , 8 , 8- tetracyanoquinodimethanide C25Hl5N6 7m 146

Morphine hydrochloride hydrate Ci7H2oClN03-3H20 16m 133

Naloxone hydrochloride hydrate Ci9H22ClN04-2H20 16m 136

181
Vol. or Sec

.

Page

2-Naphthylaniine , N-phenyl- C10H7NHC6H5 6m 29

Neodymium ethylsulfate hydrate Nd[ (C2Hs)S04]3-9H20 9 41

Nickel acetate hydrate Ni(C2H302)2 •4H2O 13m 31

Nickel hexaimidazole nitrate Ni(C3H4N2)6(N03)2 7m 27 Nickel tetrapyrazole chloride Ni(C3H4N2)4Cl2 8m 44

Nicotinic acid C6H5NO2 16m 54

Octahydro-1 , 3,5 , 7-tetranitrol , 3 ,5 , 7-tetrazocine (a-HMX) C4H8N8O8 11m 100

Octahydro-1 ,3,5 , 7-tetranitrol , 3 , 5 , 7-tetrazocine (p-HMX) C4H8N8O8 11m 102

Oxalic acid hydrate C2H204-2H20 16m 55

Palladium bis- (N-isopropyl-3-

ethylsalicylaldiminate) Pd(Ci2Hi6N0)2 7m 144

Phencyclidine hydrochloride C17H26CIN 16m 141

Phenobarbital , form III 16m 144

Picric acid C6H3N3O7 16m 56

Pimelic acid (CH2)5(C02H)2 7m 153

Potassium formate-formic acid complex KOgCH-HOaCH 9m 93

Potassium hydrogen o-phthalate CsH4(C00H) (COOK) 4m 30

Potassium oxalate hydrate K2C204-H20 9m 39

Potassium oxalate perhydrate K2C2O4 'H2O2 9m 96

Potassium sodium tartrate hydrate C4H4KNa06 •4H2O 15m 55

Procaine hydrochloride C13H21CIN2O2 16m 149

Psilocin C12H16N2O 16m 152

Psilocybin methanolate C13H21N2O4P 16m 154

Reserpine C33H40N2O9 8ra 123

Rubidium oxalate perhydrate Rb2C204-H202 9m 102

Silver oxalate Ag2C204 9m 47

Sodium acetate hydrate C2H3Na02-3H20 15m 66

Sodium barbital C8HiiN2Na03 16m 157

Sodium D-tartrate hydrate (CH0H-C02Na)2-2H20 11m 110

Sodium oxalate Na2C204 6m 70

Strontium formate Sr(CH02)2 8 55

Strontium formate hydrate Sr(CH02)2 "21120 (ortho rhombic) 8 56

Sucrose C12H22O11 11m 66

Tartaric acid, D- (CH0HC02H)2 7m 168

A^-Tetrahydrocannabinolic acid B •^22^3004 16m 160

Thallium hydrogen phthalate C8H5O4TI 16m 75 Trimethylammonium chloride (CH3)3NHC1 9m 113

2,4, 6-Trinitrophenetole C2H50C6H2(N02)3 8m 152

Urea C0(NH2)2 7 61

Uric acid, phase 1, (calc. pattern) C5H4N4O3 8m 154

Uric acid (phase 1) C5H4N4O3 16m 78

Vinbarbital, form I C11H16N2O3 16m 162

Zinc diimidazole chloride Zn(C3H4N2)2Cl2 7m 123

Zinc glutamate hydrate Zn(02CCHNH2CH2CH2C02) •2H2O 7m 170

182
CUMULATIVE MINERAL INDEX

Vol. or

Sec. Page

Acanthite, AgaS 10 51

Aeschynite CeNbTiOg 3nn 24

Alabandite, MnS 4 11 Anatase, TiOg 7m 82

Andradite, CagFegSiaOig 9 22

Anglesite, PbS04 3 67

Anhydrite, CaS04 4 65

Antarcticite, CaClg -61120 12m 16

Antimony, Sb 3 14

Aphthitalite, K3Na(S04)2 6m 52

Aragonite, CaCOa 3 53

Aragonite, CaCOs (calculated pattern) 14m 44

Arcanite, K2SO4 3 62

Arsenic, As 3 6 Arsenolite, AS2O3 1 51

Aurostibite, AuSb2 7 18

Avicennite, Tl20-j 16m 77 "Azurite, Cug (OH) 2 (CO3) 2 10 30

"Bahianite, AI5 _ gsFeo . 09Sb2 . 95O16 - l^m 87

Baryte, BaS04 10m 12

Berlinite, AIPO4 10 3 Berndtite, SnS2 9m 57

"Beryl, Be3Al2Si60i8 9 13

Bischofite, MgCl2'6H20 11m 37 Bismite, a-Bi203 3m 17 Bismoclite, BiOCl 4 54

Bismuth, Bi 3 20

Bismuthinite , 61283 5m 13

Bixbyite, a-MngOg 11m 95

"Bloedite, Na2Mg(S04)2 •4H2O 6m 63

Boehmite, AlgOg-HgO 3 38

"Bombiccite, C20H34 16m 122

Borax, Na2B40s (OH) 2 -SHzO 16m 66

Bromargyrite , AgBr 4 46

Bromellite, BeO 1 36

"Brookite, Ti02 3m 57

Brownmillerite, Ca4Al2Fe20io 16m 28

Brucite, Mg(0H)2 6 30

Bunsenite, NiO 1 47 Burkeite, Na6C03(S04)2 11m 52

"Butlerite, Fe(0H)S04 •2H2O 10m 95

Cadmoselite, CdSe 7 12

Calcite, CaC03 2 51

Calomel, HgzCla 13m 30

Carnallite, KMgCl3-6H20 8m 50

Carobbiite, KF 1 64

Cassiterite, Sn02 1 54

Celestite, SrS04 2 61

Cerianite, Ce02 1 56

Cerussite, PbCOg 2 56

Cervantite, Sb204 10 8 Chalcokyanite, CUSO4 3m 29

Chernovite, yAs04 2m 39

Chiolite, NasAl3Fi4 16m 63

Chloraluminite, A1C13-6H20 7 3 Chlorargyrite , AgCl 4 44

Chloromagnesite , MgCl2 11m 94

Chromatite, CaCr04 7 13

Chrysoberyl, BeAl204 -9 10

Cinnabar, HgS 4 17 Claudetite, AS2O3 3m 9 Clausthalite, PbSe 5 38

Vol. or

Sec. Page

Clinobisvanite , BiV04 3m 14

Copper, Cu 1 15 Cordierite, Mg2Al4Si50i8 Im 28

Corundum, AI2O3 9 3 Cotunnite, PbCl2 12m 23

Covellite, CuS 4 13

Cristobalite (a or low) Si02

(tetragonal) 10 48

Cristobalite (a or low) Si02

(tetragonal, calculated pattern) 15m 180

Cristobalite (p or high) SiOz (cubic) 1 42

Cryolithionite , Li3Na3Al2F]^2 9m 23

Cryptohalite, (NH4)2SiF6 5 5 Cuprite, CU2O 2 23

"Derbylite, SbFe4Ti30i3(0H) 16m 89

""Diamond, C 2 5 '-Diaspore, A1203-H20 3 41

Diopside, CaMg(Si03)2 5m 17 "Dravite, NaMg3Al6B3Si6027 (OH) 4 ... 3m 47 Eitelite, Na2Mg(C03)2 11m 56

Elpasolite, KzNaAlFg 9m 43

"Enstatite, MgSiOg 6 32

Epsomite, MgS04-7H20 7 30

Erythrosiderite, KaFeClg-HaO 14m 27 Eskolaite, Cr203 5 22

Ettringite, CagAlgSsOig OlHgO 8 3 Fairchildite, K2Ca(C03)2 8m 48

Fluorapatite, Ca5F(P04)3 3m 22

Fluorite, CaFa 1 69

Forsterite, Mg2Si04 1 83

Franklinite, ZnFe204 9m 60

Fresnoite, Ba2TiSi20g 9m 14

Gahnite, ZnAl204 2 38

Galaxite, MnAl204 9 35

Galena, PbS 2 18

Gaspeite, NiC03 Im 36

Geikielite, MgTi03 5 43

Gersdorf fite, NiAsS Im 35

Glauberite, Na2Ca(S04)2 6m 59

Gold, Au 1 33

Goslarite, ZnS04-7H20 8 71

Greenockite, CdS 4 15 "Groutite, MnO(OH) 11m 97

Halite, NaCl 2 41

"Hartite, C20H34 16ra 122

Hausmannite, Mn304 10m 38

*Hemimorphite, Zn4(0H)2Si207-H20 .. 2 62

Hetaerolite, ZnMn204 10m 61

'•Hexahydroborite, Ca [B(0H)4] 2 •2H2O 16m 104

Hieratite, K2SiFe 5 50

Hopeite, Zn3(P04)2 •4H2O 16m 85

Huebnerite, MnW04 2m 24

Humboldtine, FeC204-2H20 10m 24

Humite, Mg7F2Si30i2 Im 30

Hydrophilite, CaCl2 11m 18

Ilmenite, FeTi03 15m 34

Indialite, Mg2Al4Sis0i8 Im 29

lodargyrite, Agl 8 51

Iron, a-Fe 4 3 Jacobsite, MnFe204 9 36

^'Julgoldite

,

Ca2Fe3Si30io(OH,0)2(OH)2 10m 72

Kalistrontite, K2Sr(S04)2 14m 31

Natural mineral

183
Kieserite, MgS04-H20

Kremersite, (NH4 ,K) 2FeCl5 •H2O

Langbeinite, K2Mg2(S04)3

Lautarite, 03(103)2

Lead, Pb

"Leucophanite , NaCaBeFSi20e

""Liddicoatite , Ca(Li ,Al)3Al6B3Sig027

(0,0H)3(0H,F)

Lime , CaO

Lime, CaO (calculated pattern) .... "Linarite, CuPb (OH) 2 (SO4)

Litharge, PbO (red)

Lithiophosphate , Li3P04

Loellingite, FeAs2

Loeweite, Na^gMg? (SO4 ) j 3 • I5H2O

Lopezite, K2Cr207

"'Loveringite , Ca , 72RE 33 (Y ,Th ,U, Pb) .0sTi12.48Fe3.38Cr2.24Mg.92

Zr.58Al.39V.21Mn.04O.38

Macedonite, PbTiOg

Magnesiochromite , MgCr204

Magnesite, MgCOs

Magnetite, Fe304

Malachite, Cu2(0H)2C03

Malladrite, Na2SiFg

Manganolangbeinite , K2Mn2(S04)3 ... Manganosite, MnO

Marshite, Cul

Mascagnite, (NH4)2S04

Massicot, PbO (yellow)

Matlockite, PbFCl

Matteuccite, NaHS04-H20

Mayenite , Ca22Ali4033

Melanterite, FeS04-7H20

"'Meliphanite

,

Na.63Cai .3 7BeAl. isSi^ .8706.25^^.75

Metaborite, HBO2

Metacinnabar , HgS

Miargyrite, AgSbS2

-"Millerite, NiS

Minium, Pb304

Mitscherlichite, K2CuCl4-2H20

Molybdenite, M0S2

Molybdite, M0O3

Monteponite, CdO

Montroydite, HgO

Mullite, Al6Si20i3

Nantokite, CuCl

"Newberyite, MgHP04 -31120 Niter, KNO3

Nitrammite, NH4NO3

Nitrobarite, 63(^3)2

Norbergite, Mg3F2Si04

Oldhamite, CaS

Otavite, CdC03

Oxammite, (NH4) 2C2O4 -1120 Palladium, Pd

Palladseite, Pdi7Sei5

Palmierite, K2Pb(S04)2

"Paratellurite, Te02

Paratellurite, TeOg

Periclase, MgO

Perovskite, CaTiOg

''Phenakite , Be2Si04

Picromerite, K2Mg(S04)2 •6H2O

"Pirssonite, Na2Ca(C03)2 •2H2O

Platinum, Pt

Vol. or Vol. or

Sec. Page Sec. Page

16in 46 Portlandite, Ca(0H)2 1 58

14m 8 Potash alum, KAl (SO4 ) 2 • I2H2O 6 36

6m 40 Powellite, CaMo04 6 22

14m 12 Pyrargyrite, Ag3SbS3 5m 51

1 34 Pyrite, FeS2 5 29

8m 138 "Pyroaurite, Mg6Fe2C03(0H) i6"^H20 10m 104

Pyrolusite, p-Mn02 10m 39

16m 42 Pyrope, Mg3Al2 (8104) 3 4m 24

1 43 Pyrophanite, MnTi03 15m 42

14m 49 "'Quartz, Si02 (a or low) 3 24

16m 34 10 42

2 30 Retgersite, NiS04-6H20 7 36

4m 21 Rhodochrosite , MnC03 7 32

10 34 4 28

14m 35 "''Roscherite , (monoclinic) , Be2Ca

15m 47 (Fe.3Mg.7)2A1.67(P04)3-2H20 16m 96

"'Roscherite, (triclinic) , Be4Ca2

(Mn3.9iMg.04Ca.05)(Al.i3Fe 4:2^^.12 ) 16m 106 (P04)6(0H)4-6H20 16m 100

5 39 Rutile, TiOg 7m 83

9 34 Safflorite, CoFeAs4 10 28

7 28 1 59

5m 31 Sanbornite, p-BaSi205 13m 10

10 31 2m 40

16m 68 Scacchite, MnClg 8m 43

6m 43 "'Scheelite, CaW04 6 23

5 45 Schultenite, PbHAs04 14m 18

4 38 5 54

9 8 Selenolite, Se02 7m 60

2 32 Sellaite, MgF2 4 33

13m 25 Senarmontite , Sb203 3 31 9m 52 8 66

9 20 -'Siderite, FeC03 15m 32

8m 38 Silver, Ag 1 23

Silver, Ag (reference standard) . .

.

8m 2 8m 135 *Sj bgrenite , MggFeaCOa (OH) j g • 4H2O 10m 103

4ra 27 Skutterudite , C0AS3 10 21

4 21 8 69

5m 49 Soda alum, NaAl (SO4) 2 • I2H2O 15m 68 Im 37 --Sodalite, Na8SieAl6024Cl2 7m 158

8 32 6 50

9m 34 10 24

5 47 Sphalerite, ZnS 2 16

3 30 Spinel, MgAl204 9m 25

2 27 Stibnite, Sb2S3 5 6

9 39 Stilleite, ZnSe 3 23

3m 3 Stolzite, PbW04 5m 34

4 35 3 56

7m 139 Struvite, MgNH4P04 -eHgO 3m 41

3 58 Sulfur, S (orthorhombic) 9 54

7 4 Sylvite, KCl 1 65

11m 14 Syngenite, K2Ca(S04)2 -HgO 14m 25

10 39 Szimike, MnS04-H20 16m 49

7 15 Tellurantimony , Sb2Te3 3m 8

7 11 ^Tellurite, Te02 9 57

7 5 Tellurium, Te 1 26

1 21 Tellurobismuthite , Bi2Te3 3m 16

16m 139 1 49

14m 30 Teschemacherite, NH4HCO3 9 5 10 55 Thenardite, Na2S04 2 59

7 56 Thermonatrite, Na2C03-H20 8 54

1 37 -'Thomsenolite, NaCaAlF6-H20 8m 132

9m 17 Thorianite, Th02 1 57

8 11 Thortveitite, Sc2Si207 7m 58

8m 54 7 35

9m 106 2 12

1 31 Tin, p-Sn (tetragonal) 1 24

184
Vol. or

Sec. Page

Vol. or

Sec. Page

*Topaz, Al2Si04(F,0H)2 Im 4 Trevorite, NiFe204 10 44

Trippkeite, CUAS2O4 16m 120

"Trona, Na3H(C03)2 •2H2O 15m 71

Tschertnigite, NH4A1(S04)2*12H20 ... 6 3 Tungstenite, WS2 8 65

Unnamed mineral, Kj ^ ig^^ . 72^^ .36

Tis.ssOis '. 16m 147

Uraninite, UO2 2 33

Uvarovite, Ca3Cr2(Si04)3 10 17 *Valentinite, Sb203 10 6 Vanthoffite, Na6Mg(S04)4 15m 72

Villiaumite, NaF 1 63

Vivianite, Fe3(P04)2*8H20 16m 38

Wakefieldite, YVO4 5m 59

Willemite, Zn2Si04 7 62

Witherite, BaCOa 2 54

Wulfenite, PbMo04 7 23

Wurtzite, ZnS 2 14

-'Xanthoconite , AgsAsSa 8m 126

Xenotime, YPO4 8 67

Yavapaiite, KFe(S04)2 16m 59

Zinc , Zn 1 16

Zincite, ZnO 2 25

Zinkosite, ZnS04 7 64

"Zircon, ZrSi04 4 68

Zircosulfate, Zr(S04)2*4H20 7 66

185
NBS-114A (REV. 9-78)

U.S. DEPT. OF COMM.

BIBLIOGRAPHIC DATA

SHEET

1. PUBLICATION OR REPORT NO. NBS

Monograph 25 - Section 16

2.Gov*t Accessicn No, 3. R«:Cipir •>t' , A'-cessioii No.

4. TITLE AND SUBTITLE

Standard X-ray Diffraction Powder Patterns

Section 16 - Data for 86 Substances

5. Publication Date October 1979

I. P^ormilfitg Organization Code

7. AUTHOR(S) M. C. Morris, H. F. McMurdie, E. H. Evans,

J. H. de Groot, B. Paretzkin, C. R. Hubbard, S. J. Carmel

8. Performing Organ. Report No.

9. PERFORMING ORGANIZATION NAME AND ADDRESS

NATIONAL BUREAU OF STANDARDS

DEPARTMENT OF COMMERCE

WASHINGTON, DC 20234

18, Pro|ect/task/Work Unit No.

JCPDS--International Centre

for Diffraction Data

Swarthmore, PA 19081

11. Contract/Grant No.

12. SPONSORING ORGANIZATION NAME AND COMPLETE ADDRESS rs(ree<. City, State, ZIP)

Same as above

13. Type of Report & Period Covered

Final

14. Sponsoring Agency Code

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15. SUPPLEMENTARY NOTES

Library of Congress Catalog Card Number: 53-61386

I i Document describes a computer program; SF-185, FIPS Software Summary, is attached.

16. ABSTRACT (A 200-word or teas tactual eummery of moat aignificant information. II document includes a significant bibliography or

literature survey, mention it here.)

Standard x-ray diffraction patterns are presented for 87 substances.

Fifty-nine of these patterns represent experimental data and 28 are calculated

The experimental x-ray powder diffraction patterns were obtained with an x-ray

dif f ractometer . All d-values were assigned Miller indices determined by com- parison with computed interplanar spacings consistent with space group extinctions. The densities and lattice constants were calculated and the refractive

indices were measured whenever possible. The calculated x-ray powder diffraction patterns were computed from published crystal structure data. Both peak

height and integrated intensities are reported for the calculated patterns.

t

i

17. KEY WORDS (six to twelve entriea; alphabetical order; capitalize only the first letter of the first key word unless a proper name;

separated by semicolons) (jj-ystal structure; integrated intensities; lattice constants; f peak intensities; powder patterns; reference intensities; standard; x-ray ; diffraction. )

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Cell dimensions, space group or diffraction aspect, the number of formula units per unit

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