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( NBS

PUBLICATIONS

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NBS TECHNICAL NOTE 1 229

^f'fEAU 0* "^ /

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

-QC

100

.U5753

No. 1229

1986

C.2

Crystal Data

Version 1.0

Database Specifications

Judith K. Stalick and Alan D. Mighell
Tm he National Bureau of Standards' was established by an act of Congress on March 3, 1901. The

gf Bureau's overall goal is to strengthen and advance the nation's science and technology and facilitate their effective application for public benefit. To this end, the Bureau conducts research and provides: (1) a

basis for the nation's physical measurement system, (2) scientific and technological services for industry and

government, (3) a technical basis for equity in trade, and (4) technical services to promote public safety.

The Bureau's technical work is performed by the National Measurement Laboratory, the National

Engineering Laboratory, the Institute for Computer Sciences and Technology, and the Institute for Materials

Science and Engineering

.

The National Measurement Laboratory

Provides the national system of physical and chemical measurement;

coordinates the system with measurement systems of other nations and

furnishes essentiaJ services leading to accurate and uniform physical and

chemical measurement throughout the Nation's scientific community, in- dustry, and commerce; provides advisory and research services to other Government agencies; conducts physical and chemical research; develops,

produces, and distributes Standard Reference Materials; and provides

calibration services. The Laboratory consists of the following centers:

• Basic Standards^

• Radiation Research

• Chemical Physics

• Analytical Chemistry

The National Engineering Laboratory

Provides technology and technical services to the public and private sectors to address national needs and to solve national problems; conducts research in engineering and applied science in support of these efforts; builds and maintains competence in the necessary disciplines required to carry out this research and technical service; develops engineering data and measurement

capabilities; provides engineering measurement traceability services; develops

test methods and proposes engineering standards and code changes; develops

and proposes new engineering practices; and develops and improves

mechanisms to transfer results of its research to the ultimate user. The

Laboratory consists of the following centers:

Applied Mathematics

Electronics and Electrical Engineering^

Manufacturing Engineering

Building Technology

Fire Research

Chemical Engineering"^

The Institute for Computer Sciences and Technology

Conducts research and provides scientific and technical services to aid Federal agencies in the selection, acquisition, application, and use of computer technology to improve effectiveness and economy in Government

operations in accordance with Public Law 89-306 (40 U.S.C. 759), relevant Executive Orders, and other directives; carries out this mission by managing

the Federal Information Processing Standards Program, developing Federal ADP standards guidelines, and managing Federal participation in ADP

voluntary standardization activities; provides scientific and technological advisory services and assistance to Federal agencies; and provides the technical foundation for computer-related policies of the Federal Government. The Institute consists of the following centers:

• Programming Science and

Technology

• Computer Systems

Engineering

77?^ Institute for Materials Science and Engineering

Conducts research and provides measurements, data, standards, reference

materials, quantitative understanding and other technical information fundamental to the processing, structure, properties and performance of materials; addresses the scientific basis for new advanced materials technologies; plans

research around cross-country scientific themes such as nondestructive

evaluation and phase diagram development; oversees Bureau-wide technical programs in nuclear reactor radiation research and nondestructive evaluation; and broadly disseminates generic technical information resulting from

its programs. The Institute consists of the following Divisions:

Ceramics

Fracture and Deformation ^ Polymers

Metallurgy

Reactor Radiation

'Headquarters and Laboratories at Gaithersburg,

Gaithersburg, MD 20899. ^Some divisions within the center are located at Boulder, CO 80303. 'Located at Boulder, CO, with some elements at Gaithersburg, MD.

MD, unless otherwise noted; mailing address
NBS

RESEARCH

INFORMATION CENTER

duoo

NBS Technical Note 1229

SK^m^m^mB^mmKammnrrmviJiiAmv^'^-

Crystal Data

Version 1.0 Database Specifications

Judith K. Stalick and Alan D. Mighell

Reactor Radiation Division

Institute for Materials Science and Engineering

National Bureau of Standards

Gaithersburg, Md 20899

November 1986

U.S. Department of Commerce

Malcolm Baldrige, Secretary

National Bureau of Standards

Ernest Ambler, Director
National Bureau of Standards Technical Note 1 229

Natl. Bur. Stand. (U.S.), Tech. Note 1229, 72 pages (Nov. 1986)

CODEN: NBTNAE

U.S. GOVERNMENT PRINTING OFFICE

WASHINGTON: 1986

For sale by the Superintendent of Documents, U.S. Government Printing Office, Washington DC 20402
FOREWORD

The National Standard Reference Data System was established in 1963 to

promote the critical evaluation and dissemination of numerical data of the

physical sciences. The program is coordinated by the Office of Standard

Reference Data of the National Bureau of Standards but involves the efforts of

many groups in universities, government laboratories, and private industry. The

primary aim of the program is to provide compilations of critically evaluated

physical and chemical property data needed by the scientific and engineering

community.

In recent years, the use of computers in data activities has become very

important, both from an efficiency and from a technical viewpoint. This report

is a description of one major effort in this direction and provides an in-depth

overview of the NBS Crystal Data database. From this database, a wide variety

of products, both computer- oriented and published, will be made available.

David R. Lide , Jr., Director

Standard Reference Data

National Bureau of Standards

111
PREFACE

This report describes the format and specifications of the NBS Crystal Data

database, which contains the most comprehensive collection of crystallographic

and related chemical information in the world. The data have come from the six

published volumes of Crystal Data Determinative Tables (1972-1983), from newer data abstracted by the NBS Crystal Data Center and the Cambridge Crystallographic

Data Centre, and from collaboration with the JCPDS- -International Centre for

Diffraction Data (Swarthmore, PA), the Metals Data Center (Ottawa, Canada), and

the Inorganic Structural Data Center (Federal Republic of Germany)

The database contains many searchable parameters that do not appear in the

published works. All data have been reevaluated by the Editors of the NBS

Crystal Data Center with the aid of computer programs and errors or possible

errors are noted. At this time the rapidly- expanding database contains

information on more than 100,000 materials. Information on the availability of

Crystal Data products may be obtained from the JCPDS- -International Centre for

Diffraction Data, 1601 Park Lane, Swarthmore, PA 19081, USA.

The authors wish to acknowledge the numerous individuals at the National

Bureau of Standards and at the collaborating data centers who have made this

large collection of data possible, through over 30 years of abstracting and

evaluation of data entries. We recognize that it is this dedicated work that

actually results in the value of the database. In addition, we thank Dr.

Camden R. Hubbard of the National Bureau of Standards for his contributions to

the development of the database format and computer evaluation routines

IV
CONTENTS

FOREWORD iii

PREFACE iv

INTRODUCTION 1

The Data 2 Classification and Standardization of Cells 3 Applications 5

DATABASE SPECIFICATIONS 8

Record Type 1 Original cell parameters 9

Record Type 2 Cell parameter standard deviations 11

Record Type 3 Space group, Z, and density 13

Record Type 4 Crystal Data space group, Z, and

density 15

Record Type 5 Material , class, and registration

indicators 17

Record Type 6 Compound name 18

Record Type 7 Chemical formula (dot or structural

formula) 20

Record Type 8 Empirical formula 23

Record Type 9 Literature reference 24

Record Type A Structure type 26

Record Type B Comments 28

Record Type C Matrix for initial cell -> Crystal Data

cell 29

Record Type D Reduced cell 30

Record Type E Crystal Data cell 31

Record Type J Update or revision 32

Record Type K Processing history and entry

termination 33

REFERENCES 34

APPENDIX A. Choice and Orientation of the Crystal Data

Cell 35

APPENDIX B. Reduced Cells and Reduced Forms 37

APPENDIX C . Space Groups and Aspects 41

APPENDIX D. Organic Chemical Classes 57

APPENDIX E. Mineral Group and Subgroup Codes 60

APPENDIX F. Examples of Entries 65

CRYSTAL DATA

Version 1.0 Database Specifications

Judith K. Stalick and Alan D. Mighell

NBS Crystal Data Center, Reactor Radiation Division

,

National Bureau of Standards , Gaithersburg , MD 20899, USA

The NBS Crystal Data database is a file of crystallographic and

chemical data covering a broad spectrum of solid-state materials:

inorganics, minerals, metals, interme tallies , organics, and organometallics. To be included in the database the unit-cell parameters

of a material must be known. With the aid of computer programs, the

data were evaluated by the Editors for reasonableness and selfconsistency, and errors or possible errors are noted. The data items

have been formatted in a standard way to permit searches . Each entry

in the database contains unit-cell data (initial cell, conventional

Crystal Data cell, and reduced cell), space group or diffraction

aspect, formula units per cell, observed and calculated densities,

literature reference, chemical or mineral name, chemical formula,

empirical formula, and an indication of the extent to which the

atomic positional parameters have been determined. Additional

information may include structure type, locality for minerals,

crystal habit, color, melting point, temperature of data collection,

information on sub-, super-, or pseudocells, and an indication if

cleavage, twinning, or powder data is included in the original

literature reference. In addition to identification of unknowns by

lattice -matching techniques, the large size of the database along

with the combination of crystallographic, chemical, and physical

information make this file a valuable resource for all of solidstate science. Detailed format and content specifications are given.

Key words: chemical formula; computer database; crystallographic

data; identification; Inorganic materials; intermetallics ; minerals;

NBS Crystal Data Center; organic materials; organometallics ; unitcell dimensions.

INTRODUCTION

The NBS Crystal Data database is a large, formatted file of evaluated

crystallographic, chemical, and physical data. The data items have been
checked for legality and reasonableness, and, where necessary, transformed into

standard forms to facilitate computer searches. Additional data items have

been derived from the literature data, and strict adherence to specified formats

has been ensured by extensive computer evaluation of the database.

THE DATA

a. Substances included and data sources

The database contains data on organic and inorganic crystalline substances

for which cell parameters have been published. Also included are minerals,

metals, intermetallic compounds, and organometallic compounds. Many compounds

of biological interest are present, although proteins, high polymers, and solid

solutions are, in general, excluded. The only requirement for inclusion of a material in the database is that the lattice has been defined by unit-cell

dimensions; in over 50 percent of the cases, the data in an entry result from a full structure determination by single-crystal x-ray diffraction techniques.

The majority of information contained in this database has been abstracted

from over 1000 journals and, to a lesser extent, from collected conference

abstracts. A relatively small number of entries refer to Government and

industrial research reports, theses, and books. The data were abstracted

primarily by the NBS Crystal Data Center (inorganics, minerals, metals, and

interme tallies) and by the Cambridge Crystallographic Data Centre in Cambridge,

England (organics and organometallics) . Other data entries have originated from

collaboration with the JCPDS- -International Centre for Diffraction Data

(Swarthmore, PA), the Metals Data Center (Ottawa, Canada), and the Inorganic

Structural Data Center (Federal Republic of Germany) . All data entries have

been evaluated by the NBS Crystal Data Center.

b. Data in each entry

A variety of crystallographic, chemical, and physical data are given that can be used to characterize a material. In addition, bibliographic data and

indications of further information in the literature reference are given. The

data include:

Material classifications

• Inorganic

• Mineral

• Intermetallic (including the Pearson structure code)

• Organic (including chemical class designations)

Abstracted data

• Unit-cell dimensions and space group

• Z (number of formula units per unit cell)

• Calculated and observed densities

• Compound name and chemical formula

I
• Literature reference

• Indication of the degree to which the structure has been determined

• Additional information such as structure type, locality for minerals,

crystal habit, color, melting point, temperature of data collection,

information on sub-, super-, and pseudocells, and an indication if cleavage,

twinning, or powder data is included in the original literature reference

Derived data

• Crystal Data cell, space group, and Z

• Reduced cell and reduced form type

• Empirical formula and molecular weight

• Recalculated x-ray density

The detailed database contents are given in the Database Specifications.

c. Evaluation of the data

The scientific and numerical nature of the data permits extensive computer

analysis. The NBS Crystal Data Center has developed computer programs that

assist the Editors in building and evaluating the database, incorporating years

of editorial experience, the results of research in lattice theory, and

knowledge gained from analysis of the data as a set.

The FORTRAN program NBS*AIDS83, developed by NBS scientists and widely

distributed to the crystallographic community and to data centers, was designed

to build a database entry, transform data to standard settings, calculate

derived parameters, evaluate parameters for reasonableness and for consistency

within an entry, and check for required data items and proper formats. The

program also checks items for legality (e.g., space groups and chemical element

symbols) and performs cross-checks; for example, the inorganic chemical name

and formula must be consistent, the recalculated x-ray density must agree with

the reported densities (if any) and with a density approximated by average

atomic volumes , and the metric symmetry as determined by reduced form type is

compared with the reported crystal symmetry.

As the database now exceeds 100,000 entries, and is growing at the rate of

approximately 7,000 entries per year, the evaluation of data between entries is

becoming increasingly important. New analysis functions are being developed

through the use of independent programs or database management systems . Any

specified parameters may be examined using the entire database; for example, an analysis of the frequencies of occurrence for each of the 230 space groups has

revealed that many space groups are rarely occupied. Thus any compound reported

in a rare space group is a candidate for special editorial scrutiny.

CLASSIFICATION AND STANDARDIZATION OF CELLS

The various data items in each entry in the database have been rigorously

defined and standardized using the software described above. All types of

physical, chemical, and crystallographic data have been processed. Once the
data items have been standardized, it is possible to sort and classify the

materials in a variety of different ways depending on how one wishes to use the

database.

In particular, many practical applications result when materials are classified on the basis of the Crystal Data cell and the reduced cell. Computer

programs now exist to transform any cell of the lattice to these standard cells

(Mighell, Hubbard, and Stalick, 1981). In fact, many automated commercial x-ray

diffractometers routinely calculate the reduced cell and a cell that is the same

as, or closely related to, the Crystal Data cell.

a. The Crystal Data cell

The Crystal Data cell is a uniquely- defined primitive or centered cell,

with cell parameters assigned on the basis of the symmetry elements of the

crystal system. Reduction procedures are used to select the cell parameters not

fixed by symmetry (i.e., a, c, and y3 in the monoclinic system and a, b, c, a, yS

,

and 7 in the triclinic system)

.

A classification of materials based on the Crystal Data cell is used if one wishes to compare lattices within a crystal system. This cell can conveniently

be used for comparing similar materials, for identifying unknown substances,

for locating isostructural materials, and for studying systematic changes in

related materials where the cell orientation remains the same. The Crystal Data

cell also provides an ideal conventional cell orientation for the reporting of

unit cells in the literature. The complete rules for choice and orientation of

the Crystal Data cell are given in Appendix A.

b. The reduced cell

The reduced cell is a unique, primitive cell based on the three shortest

lattice translations. If the initial lattice is defined by a centered (F, I,

A, B, C) cell, then this cell is converted to a primitive cell which is then

reduced.

A classification of materials based on the reduced cell is ideal for

identification by lattice -matching techniques (Mighell, 1976), since all cells

are defined by the same rules that are independent of the crystal symmetry and

cell centering. This method of classification enables one to locate related

lattices in spite of certain experimental errors or subtle changes in symmetry.

For example, the reduced cell remains invariant even if the experimenter misses

the true symmetry of the lattice or if the lattice symmetry varies with site

substitution (a common occurrence for minerals)

.

Once classified by reduced cell, one can determine the metric S3nnmetry of

the lattice. It has been shown that for over 95 percent of the entries in the

database, the metric symmetry is the same as the crystal symmetry reported by

the authors (Mighell and Rodgers , 1980). Thus a convenient procedure to

determine the crystal symmetry starts with the determination of any cell

defining the lattice. This is followed by transformation to a reduced cell,

determination of the reduced form, transformation of the reduced cell to the
conventional cell, and verification of crystal syiranetry by checking equivalent

intensities

The mathematical conditions necessary to define the reduced cell and

the transformation matrices that relate the reduced cell to the conventional

Bravais lattice are given in Appendix B, along with the classification of

reduced forms

APPLICATIONS

The information contained in the database is of interest to scientists in

many diverse disciplines, as it includes data from the entire spectrum of wellcharacterized solid-state materials. These disciplines include analytical

chemistry, materials science, crystallography, mineralogy, ceramics, metallurgy,

organic chemistry, biochemistry, physical chemistry, and inorganic chemistry.

The database may be searched to find one or several materials with specified

physical or chemical properties; alternatively, known or measured properties

may be used to identify an unknown material.

a. Searching the database

The NBS Crystal Data database is a highly evaluated, standardized, and

organized collection of formatted scientific data. It is therefore possible to

carry out searches on all of the data parameters using computer programs. To

perform a wide variety of sophisticated searches, it is most convenient to put

the entire database under a database management system. The general search

strategy using such a system is based on Boolean operations, and consists of

three basic steps: 1) the search question is analyzed and framed into the form

of several discrete search parameters; 2) for each parameter, the database is

searched and the subset of data consisting of the "hits" is saved; and 3) to

find the answer, the subsets of data are intersected using Boolean 'AND', 'OR',

and 'NOT' operations. If the resulting data subset is not sufficiently

specific, additional search parameters may be formulated to find the desired

answer. Surprisingly, several "rough" or rather limited pieces of information

(e.g., a partial chemical analysis, a single cell parameter, and an approximate

density determination) are commonly sufficient to solve the problem. Typical

searches are:

• Find all rare earth binary oxides that crystallize in the hexagonal or monoclinic crystal systems.

• Find all references within the years 1977-1983 that contain data on antibiotics with greater than 30 carbon atoms in the molecule.

• Find all materials with a density between 3.0 and 4.0, with a cell volume in

the range 900-1000 A^ , and with only Co, S, and one other chemical element in

the formula.

• Find all organic substances that have the character string 'pen' in the

chemical name, that have three Ni atoms in the molecule, and that crystallize

in the anorthic (triclinic) or monoclinic crystal systems.

• Find all compounds with an a- cell parameter (from electron diffraction) in

the range 3.5-3.7 A that contain Pm and 0.
• Find all references to steroids in the monoclinic space group P2]^ that have

four molecules in the asymmetric unit (to search for hydrogen bonds between

molecules not sjmunetrically related)

.

• Find all materials containing Na and S that have calculated densities 15%

greater than the density estimated by formula alone.

• Find the space group frequencies for binary oxides.

• Find references to all cyclophosphamides that have had the full structure

determined.

• Find all organic compounds in the 40 least-populated space groups.

The above examples illustrate that, using the database along with a database management system, one can carry out a great variety of highlyselective searches. The search capability can be greatly broadened if the

database management system is coupled with scientific software designed

specifically for the type of data in the database.

b. Compound identification by lattice matching

The database is a valuable resource for compound characterization and

identification, as all of the lattices for materials in the database have been

classified on the basis of the reduced cell and the Crystal Data cell. An

unknown may be identified by matching the unknown lattice against all of the

lattices in the database. For a discussion of the theory of lattice -matching

techniques see Himes and Mighell (1985) , and for a historical discussion of

identification based on cell parameters see the Introduction to the third

edition of Crystal Data Determinative Tables (Donnay and Ondik, 1972, 1973).

Several recent developments have converged to make identification based

on lattice matching even more attractive for routine use in both industrial and

analytical laboratories. These include: (a) the large and rapidly expanding

file of well-characterized compounds; (b) the high quality of cell data in the

file, especially the new data which have often been based on a least- squares

refinement; (c) the increasing use of automated diffractometers which makes it

easier to obtain a refined cell of the lattice; (d) the development of theory

and of computer algorithms to convert any given cell to a standard cell suitable

for identification; (e) the fact that low- symmetry organic and inorganic

compounds can conveniently be characterized and identified on the basis of their

cell parameters (a class of compounds for which the powder method has only

limited applicability)

.

In order to identify an unknown material in conjunction with the database,

the following sequence of steps may be used:

1. Mount the unknown crystal on the diffractometer

.

2. Determine any cell of the lattice.

3. Refine the cell.

4. Determine the reduced cell (or determine the crystal symmetry and

transform to the Crystal Data cell)

.

5. Check the database for a match.
To make an identification in spite of experimental errors and/or to find all

related materials, appropriate sub- and supercells should be calculated (Santoro

and Mighell, 1972) and checked for a match. The unit cell and crystal symmetry

may equally well be determined by other techniques, e.g., powder diffraction or single -crystal film methods. The identification may be confirmed based on known

chemical or physical properties. A computer program for lattice matching has

been developed (Himes and Mighell, 1985) for use in conjunction with a file

derived from the database.
DATABASE SPECIFICATIONS

The NBS Crystal Data database consists of one or more entries for each

substance included, and is divided into two separate files. The inorganic file

includes elements, inorganic substances, intermetallic compounds, and minerals.

Also included are a few classes of materials containing carbon (i.e., carbonates,

carbides, cyanides, cyanates , carbonyls , and carbon-bearing minerals). Solid

solutions are, in general, excluded. The organic file contains information on organic compounds, organometallic compounds, and metal complexes containing

organic ligands. Solid solutions, proteins, and high polymers are excluded.

Each entry in the database consists of up to 16 record types, beginning

with record type 1 and ending with record type K. All records contain units of

80 ASCII characters , and some contain multiple units . The following table gives

a summary of record types, with the maximum number of units for each type.

Information in the Record

Maximum

Record Number

Type of Units

1 1

2 1

3 1

4 1

5 5

6 5

7 5

8* 1

9 10

A* 1

B* 20

C 1

D 1

E 1

J* 5

K 1

•^-Optional

Original cell parameters

Cell parameter standard deviations

Space group, Z, and density

Crystal Data space group, Z, and density

Material, class, and registration indicators

Compound name Chemical formula (dot or structural formula)

Empirical formula

Literature reference

Structure type

Comments

Matrix for initial cell -* Crystal Data cell

Reduced cell

Crystal Data cell

Update or revision

Processing history and entry termination

The format for each record type and a complete description of the record

contents follow.
RECORD TYPE 1 Original cell parameters

Character FORTRAN

Numbers Format

*l-9 F9.5

*10-18 F9.5

*19-27 F9.5

*28-35 F8.3

*36-43 F8.3

*44-51 F8.3

*52 Al

53-64

*65

66

*67

68

*69

12X

Al

IX

Al

IX

Al

Item

a (original data) in Angstroms (1 A = 10" ^°m)

b

c

a (original data) in degrees

Editorial code for cell

Blank = cell given by author; normal temperature and

pressure

E = cell inserted by Crystal Data editor

C = cell is Crystal Data cell (not necessarily the

author's original cell)

T = cell data is at high or low temperature

P = cell data is at high pressure (may also be at

high or low temperature)

Blank

Radiation of study

Blank = not speci fied

X = x-ray

N = neutron

E = electron

G = gamma

Blank

Source of unit cell data

Blank = not specified

S = single crystal

P = powder diffraction

R = Rietveld or profile fit analysis

Blank

Structure code

N = no information about structure is given

L = limited structure information is given (partial

structure determined or assigned by type)

T = total structure determined (excluding H atoms)
70-71 2X Blank

*72-78 7A1 Crystal Data reference code

*19 Al Crystal system code

A = anorthic (triclinic)

M = monoclinic

= orthorhombic

T = tetragonal

H = hexagonal

R = rhombohedral (hexagonal or rhombohedral axes)

C = cubic

*80 Al 1 (Record Type 1)

Notes

(1) Data items for character numbers preceded by an asterisk {*) on this and

all subsequent record types are input from the literature reference; all

other data items are generated by computer analysis.

(2) The cell parameters are, in general, those given by the authors,

maintaining the reported significance; angles in degrees and minutes have

been converted to decimal degrees.

(3) Only those cell parameters required to define the cell are given:

anorthic a, b, c, a, P,

monoclinic (a-unique) a, b, c

a monoclinic (b-unique) a, b, c P

monoclinic (c-unique) a, b, c orthorhombic a, b, c tetragonal a c hexagonal a c rhombohedral (H axes) a c rhombohedral (R axes) a a cubic a

(4) The Crystal Data reference code and the crystal system code for character

numbers 72-79 are repeated on all subsequent data record types for the

entry

10
RECORD TYPE 2 Cell parameter standard deviations

Character FORTRAN

Numbers Format Item

*l-9 F9.5

*10-18 F9. 5

*19-27 F9. 5

*28-35 F8. 3

*36-43 F8. 3

*44-51 F8.,3

52 IX

53-56 14

57 Al

59-60 A2

61-71 IIX

72-79 8A1

*80 Al

cr(a)

a(b)

a(c)

o(a)

a(y)

Blank

Average error in axial lengths in parts per 10^

Editorial code for average error Blank = standard deviations reported by the authors

E = editorial errors assigned (see notes)

Quality index code for cell

Blank

Crystal Data reference and system codes (see Record Type 1)

2 (Record Type 2)

Notes

:

(1) Only those standard deviations reported by the authors are given.

(2) If no errors are reported by the authors, then a standard deviation of 5 in the least significant digit of the axial lengths is assumed in the

calculation of the average error and the quality index code; an 'E' is

then inserted for character number 57.

11
(3) The quality index code is assigned as follows:

Average error (parts per 10^) 01 code

0-1 A

2-5 A6-10 B

11 - 50 B- (typical single-crystal

dif fractometer data)

51 - 100 C

101 - 500 C501 - 1000 D

1001 - 5000 D5001 - 9999 F

(4) The maximum average error stored in the database is 9999.

12
RECORD TYPE 3 Space group, Z, and density

Character FORTRAN

Numbers Format

*l-8

*9

10

11

12-14

15

16-19

*20-25

*26

27-29

*30-35

36-37

*38-43

44-60

61-69

70-71

72-79

*80

8A1

Al

IX

Al

13

Al

4X

F6.0

Al

3X

F6.3

2X

F6.3

17X

F9.2

2X

8A1

Al

Item

Author's space group, aspect in Laue class, or cell

centering (left- justified)

Editorial code for space group

Blank = space group given by author

E = space group inserted by Crystal Data editor

T = space group orientation corresponds to that of

the Crystal Data cell (rare; orthorhombic only)

Blank

Aspect code

Blank = normal

* = aspect number has been assigned

Space group or aspect number (see notes)

Orientation code for space group or aspect

Blank

Z (number of formula units per unit cell)

Editorial code for Z

Blank = Z given by author

E = Z has been inserted by the Crystal Data editor

G = Z has been guessed

Blank

Dm (author's measured density) in Mg/m^ (g/cm^)

Blank

Dx (author's calculated density) in Mg/m^

Blank

Input cell volume

Blank

Crystal Data reference and system codes (see Record Type 1)

3 (Record Type 3)

13
Notes

(1) The space groups are given in the Hermann-Maugin notation (International

Tables for X-ray Crystallography , 1969) . Space groups and aspects are written with subscripts appearing on the line (no spaces) , and with bars

over numbers represented by a minus sign (-) preceding the number.

Examples: P2i/c -* P21/c P4i2i2i -* P412121

R3m -> R-3m P3cm -+ P-3cm

(2) Diffraction aspects are those in the Laue class as given by Donnay and

Kennard (1964) and reprinted in Supplement II of the third edition of

Crystal Data Determinative Tables, Volumes 1 and 2 (Donnay and Ondik, 1972,

1973).

Exceptions: The four aspects that begin with the Laue group symmetry have

been rewritten so that the lattice type appears first, e.g.

IP* -* P*,-l 3P* -* P*,-3 3mP*cl -* P*cl,-3m 3mP*lc -* P*lc,-3m

(3) If no space group or aspect is given, but the cell centering is known,

the appropriate symbol (P, C, F, etc.) is given under space group. If no centering is indicated, a primitive cell is assumed for cell reduction

and transformation, although this may not be correct.

(4) Space group numbers and orientation codes are given in Appendix C. Aspects

are given the number corresponding to the highest possible symmetry space

group, with a '*' for character number 11.

(5) The value given for Z corresponds to the chemical and empirical formulas

given.

14
RECORD TYPE 4 Crystal Data space group, Z, and densityCharacter FORTRAN

Numbers Format

1-8 8A1

9 Al

10 IX

11 Al

12-14 13

15 Al

16-19 4X

20-25 F6.0

26 Al

27-29 3X

30-34 F5.2

35 Al

36-37 2X

38-43 F6.3

44 Al

45-50

51-5J

6X

F8.2

Item

Crystal Data space group, aspect, or cell centering

(left- just if led)

Editorial code for space group

Blank = normal

E = original space group (Record Type 3) is editorial

Blank

Aspect code

Blank = normal

* = aspect number assigned

Space group or aspect number

Orientation code for space group or aspect

Blank

Z for Crystal Data cell

Editorial code for Crystal Data Z

Blank = normal

E = original Z (Record Type 3) is editorial

G = original 'Z (Record Type 3) is guessed

Blank

Density approximated by atomic volumes in Mg/m^

A (editorial code for approximate density)

Blank

Dx (program calculated density) in Mg/m^

Editorial code for Dx

Blank = normal

G = Dx is questionable due to guessed or missing

Z, or to approximation of empirical formula

Blank

Molecular or formula weight

15
59 Al Editorial code for molecular weight

Blank = normal

G = molecular weight is questionable due to

approximation of empirical formula

60 IX Blank

61-69 F9.2 Volume of Crystal Data cell

70-71 2X Blank

72-79 8Al Crystal Data reference and system codes (see Record Type 1)

80 Al 4 (Record Type 4)

Notes

(1) If no value for Z is given on Record Type 3, a value of 1 for the Crystal

Data Z is assumed for the calculation of Dx, and a 'G' is given for

character number 44. The Crystal Data Z is left blank in the database.

(2) For the rhombohedral crystal system, if no space group, aspect, or cell

centering is given on Record Type 3, an 'R' will be inserted for character

number 1

(3) See notes 1-4 for Record Type 3 for information on space group numbers and

orientation codes

(4) The approximate density in character numbers 30-34 is based solely on the

empirical formula given on Record Type 8, using average atomic volvunes

derived from the database. It may be compared, with caution, with the

crystallographic calculated density to assess the validity of the cell,

formula, and Z; similar materials should show similar agreement.

(5) The program calculated density in character numbers 38-43 is calculated

using a value of 6.0220943 x 10^^ mole"^ for Avogadro's number (Deslattes

et al . , 1974) and the atomic weights of the lUPAC Commission on Atomic

Weights (1979) . More recent published values for the atomic weights (Holden

and Martin, lUPAC Commission on Atomic Weights and Isotopic Abundances,

1984) would not, with very few exceptions, result in a noticeable change in

the program calculated density. New recommended values for fundamental

constants are expected to be available in the Fall of 1986 through a CODATA

report, and these values will be used in future data processing.

16
RECORD TYPE 5 Material, class, and registration indicators

Character FORTRAN

Numbers Format

*1

53

*54-64

65-70

kjl

72-79

*80

Al

*2 Al

*3 Al

*4 Al

5-24 2 OX

*25-52 7(A1,A3)

IX

Item

I for inorganic material (blank if not)

for organic material (blank if not)

M for mineral (blank if not)

A for alloy, metal, intermetallic material (blank if not)

Blank

Chemical class indicators (organic) or mineral group

codes (inorganic) (see notes)

Blank

I6,1H-,2A1, Chemical Abstracts Service (CAS) registry number

IH- ,A1

6X

II

8A1

Al

Blank

Sequence number n (1,2 . .), maximum 5 Blank if only one unit of Record Type 5 exists (normal)

'n' if more than one unit of Record Type 5 exists

because of multiple CAS registry numbers

Crystal Data reference and system codes (see Record Type 1)

5 (Record Type 5)

Notes

:

(1) The chemical class indicators for organic materials consist of two parts,

where the Al field indicates the residue number of the corresponding

chemical formula (see Record Type 7) and the A3 field gives the number of

the associated chemical class. For example, 1023 indicates chemical class

23 for residue 1. Up to 7 classes may be assigned for a single substance.

Appendix D gives a listing of the 86 chemical classes currently defined by

the Cambridge Crystallographic Data Centre.

(2) The mineral codes are those defined by the JCPDS- -International Centre

for Diffraction Data and are given in Appendix E. If an 'm' is given in

the Al field then a mineral group code follows in the A3 field; if an 's' is given in the Al field then a mineral subgroup code follows

.

17
RECORD TYPE 6 Compound name

Character FORTRAN

Numbers Format

*l-67

68

*69

*70

*71

72-79

*80

67A1

IX

Al

Al

II

8A1

Al

Item

Compound name (left justified)

Blank

Index code

Blank = Crystal Data index name M = mineral name

N = chemical name for a mineral

C = common or trivial name

D = name to be omitted from index

Continuation code

Blank = no continuation unit

C = compound name is continued on the next unit

(character numbers 1-67)

Sequence number n (1, 2 . .), maximum 5 Blank if only one unit of Record Type 6 exists

'n' if more than one unit of Record Type 6 exists due to

continuations or multiple names (see notes)

Crystal Data reference and system codes (see Record Type 1)

6 (Record Type 6)

Notes

(1) An entry may have more than one name for a given compound.

(2) A mineral name will be given (character number 69 = 'M') only if the

mineral indicator (Record Type 5, character number 3) is 'M'

(3) Most inorganic chemical names have been rewritten to facilitate searching

as follows:

1. Numbers are separated from the components of the chemical name. The

chemical name for BaCl2 in this scheme is Barium chloride (l''2) , where

the relative proportions of the constituents are given within the

parentheses, separated by the symbol ' "^

' .

2. Ligands are named alphabetically following the central atom and are separated by commas. For example, Co(CN) 2(NH3)4 is named

Cobalt , ammine , cyano (1,4,2).

18
3. Oxygen "llgands" are treated differently. These ligands are given only

as a number added to the number of central atoms, e.g., (P30g) = phosphate (3+9) and (PO3S) = phosphate , thio (1+3,1); if the normal

number of oxygen ligands is present, it is not indicated, e.g.,

Potassium sulfate (2^1), not (2^1+4).

4. Prefixes such as di , iso, etc. are separated from the chemical group

name by a slash, e.g.. Potassium chromate/di (2^1).

5. Mixed-site occupancy is indicated by a dash, e.g., (Al,Si)2Nd = Aluminum- silicon neodymium (2^1)

.

6. The central atoms in heteropoly anions are separated by an asterisk,

e.g., K3 (SiW]^2^039) • I2H2O = Potassiiom silicate*tungsto hydrate

(8"1,11+39"12).

(4) Organic compound names are generally those assigned by the authors,

provided that they are correct and conform reasonably well to accepted

nomenclature rules. In some cases, systematic names have been devised

or synonyms are given to cater for trivial and alternative names. In

the database, superscripts and subscripts are bracketed by the symbols

'#' and '$', where '#' indicates 1/2-line down and '$' indicates 1/2-line

up; Greek letters are spelled out, e.g., a = alpha.

(5) Names in the inorganic file (Record Type 5, character number 1 = 'I') are continued at word breaks only; thus blanks may occur at the end of the

first unit for the continued name. Organic names are concatenated without

respect to word breaks and the first unit uses the full 67 -character field.

(6) Example of continuation and sequencing for the inorganic file:

12345678901234567890123456789012345678901234567890123456789012345678901234567890

Afghanite M 1 000001M6

Sodium- calcium chloride -sulfate -carbonate silicate-aluminate NC2 000001M6

hydrate (12^4"16+34^1) N 3 000001M6

(7) Example of continuation and sequencing for the organic file:

12345678901234567890123456789012345678901234567890123456789012345678901234567890

bis(mu#2$-Glutarato) -octacarbonyl- tetrakis( tri-n-butylphosphine) - te CI 000002M6

tra- ruthenium 2 000002M6

19
RECORD TYPE 7 Chemical formula (dot or structural formula)

Character FORTRAN

Numbers Format Item

->l-67

*68

>t69

*70

67A1

Al

Al

Al

Chemical formula (left justified)

Formula approximation code

Blank = normal

G = editor has simplified formula or composition

is approximate (e.g. for minerals)

Index code

Blank = normal

A = formula is absent

D = omit from index

X = pseudo-empirical formula index (organic only)

P = permuted formula index (organic only)

Continuation code

Blank = no continuation unit

C = formula will be continued on the next unit

*71

*80

II

72-79 8A1

Al

Sequence number n (1, 2 . .), maximum 5 Blank if only one unit of Record Type 7 exists

'n' if more than one unit of Record Type 7 exists due to

continuations or to multiple formulas

Crystal Data reference and system codes (see Record Type 1)

7 (Record Type 7)

Notes

(1) More than one formula may be given for a compound.

(2) The first formula given is used to calculate the empirical formula unless

the empirical formula on Record Type 8 has an 'E' for character number 69,

(3) Organic chemical formulas are expressed in terms of residues, e.g.

03^0^8^02' •C]^]^H]^5N20"'" for the complex between indole- 3 -acetic acid and

5-methoxytryptamine . The arrangement of symbols within a residue is that

used by Chemical Abstracts: carbon atoms first, followed by hydrogen

atoms (if present) and other elements in alphabetic sequence, typically

C^UyAgB]-, . . . , followed if necessary by the net charge on the residue.

Postmultipliers are reserved for polymeric residues, e.g. (C]^QH]_4Cd04)^.

20
(4) The formula is expressed by a sequence of discrete units. Each unit ends

with a space. The following symbols are allowed:

1. Chemical element and number. Each element-number unit is terminated

with a space. If the number of atoms of a given element is 1, the 1

is omitted.

Ba C12 Na2 S 04

2. Parentheses. A left parenthesis is always preceded and followed by a blank. A right parenthesis is always preceded by a blank and may be

followed by a multiplier.

A12 ( S 04 )3 Co ( C )6 ( N H4 ) 2 S 04

3. Brackets. These are treated the same as parentheses.

Ni3 [ Co ( C N )6 ]2 Mg3 [B(0H)4]2F(0H)S04

4. Exclamation point. This symbol is used to indicate a center dot. It

may be followed by a multiplier.

Rb2 Zn ( Be F4 )2 !6 H2 2 ( N H4 ) 2 S 04 ! H2

5. Comma. A comma is used to indicate mixed- site occupancy, and is

always preceded and followed by a space

( Cu , Ge )2 Ho K3 Sc ( , H )10

6Charges . A + or - charge is always preceded by a space and may be

followed by a multiplier.

C17 H31 N7 Ni +2 !2 ( C24 H20 B -

) ! C2 H3 N

(5) The variable subscripts or multipliers x and z are used.

Na2 S 04 !x H2 Fe2-x S W Cx Nx-z

(6) The polymer subscript n is used; for the calculation of the empirical

formula n = 1 is assumed.

( C14 H14 Cd N2 05 )n !2n ( H2 )

(7) The symbols Ln or TR may be used for unspecified rare earth elements.

(8) A formula may be continued on more than one unit (character numbers 1-67).

No breaks are made between an element and its multiplier or a symbol and

its multiplier. Thus zero or more blanks at the end of the formula field of

the first unit should always be interpreted as one blank.

21
Example of continuation and sequencing:

12345678901234567890123456789012345678901234567890123456789012345678901234567890

( Mg , Na , Ca , K )2 ( Mg , Al , Fe , Ti )5 ( Si , Al )8 022 ( GDCl 000003H7

H )2 GD 2 000003H7

( Mg , Na )2 ( Mg , Al )5 ( Si , Al )8 022 ( H )2 G 3 000003H7

22
RECORD TYPE 8 Empirical formula.

Character FORTRAN

Numbers Format Item

*l-67

*68

*69

70-71

72-79

67A1

Al

Al

*80

2X

8A1

Al

Empirical formula (left justified)

Approximation code for empirical formula

Blank = normal

G = formula is approximate or simplified

Editorial code for empirical formula

Blank = empirical formula was generated from the

chemical formula given on Record Type 7 E = empirical formula inserted by editor

Blank

Crystal Data reference and system codes (see Record Type 1)

8 (Record Type 8)

Notes

(1) The empirical formula is automatically generated from the chemical formula

given on Record Type 7 unless the variable subscripts x or z are present, or

if the empirical formula is input by the Crystal Data editor with an 'E' for character number 69. When mixed-site occupancy is given on Record Type

7, e.g. ( Mo , W ), the empirical formula is based on the first element

only, e.g. Mo, and a 'G' is given for character number 68.

(2) The empirical formula is consistent with Z, and uses the same conventions

as the chemical formula on Record Type 7 except that only the chemical

element and number units are allowed.

(3) The elements appear in alphabetical order, except for organics where

C, H, D, and T appear first.

C12 H18 N2 03 S (organic) As3.72 Fel.95 H 09 (inorganic)

23
RECORD TYPE 9 Literature reference

Character FORTRAN

Numbers Format Item

*l-6 6A1 Journal CODEN as given by Chemical Abstracts

*7-10 4A1 Journal volume number (right justified)

^ll-lS 5A1 Journal page number (right justified)

16 IX Blank

*17-20 4A1 Year of journal reference

21 IX Blank

*22-67 46A1 Authors (left justified)

*68-69 2A1 Code for reference

Blank = primary journal reference

CD = reference from Volume 1 or 2 of Crystal Data

Determinative Tables

*70 Al Continuation code

Blank = no continuation unit

C = authors will be continued on the next unit

(character numbers 22-67)

*71 II Sequence number n (1, 2 . .). maximum 10

Blank if only one unit of Record Type 9 exists

'n' if more than one unit of Record Type 9 exists due to

continuations or to multiple references . For

sequence number 10, n = 0.

72-79 8A1 Crystal Data reference and system codes (see Record Type 1)

*80 Al 9 (Record Type 9)

Notes:

(1) The database contains only the journal CODEN as given by Chemical Abstracts

or as assigned by the Crystal Data editors when no published CODEN was available. A file of CODEN vs. journal name accompanies the database; names in the file are abbreviated according to the conventions of Chemical

Abstracts or the Bibliographic Guide for Editors and Authors, published in

1974 by the American Chemical Society.

24
(2) For the primary reference, all authors' names are given, in the following

format: Smith, W.G., Brown, R. , Green, P.W.R.C.

(3) If an author has no initials, the name is terminated with a period, e.g.

Vovan Tien., Tran-Qui-Duc

(4) No umlauts or accent marks are indicated.

(5) Words are not split between one unit and the next. Extra blanks will, in

general, be left at the end of the first unit and are to be interpreted

as one blank.

(6) Example of continuation and sequencing:

12345678901234567890123456789012345678901234567890123456789012345678901234567890

IVNMAW 4 899 1968 Baranov, I. A., Bychov, Yu.F., Evstyukhin, Cl 000005C9

A.I., Kruglov, V.S., Rastov, N.N. 2 000005G9

ZSTKAI 7 461 1966 Voronkov, A.A. , Shumyatskaya , N.G., Pyatenko

,

C3 000005C9

Yu.A. 4 000005C9

25
RECORD TYPE A Structure type

Character FORTRAN

Nvimbers Format Item

*l-9

*10

11-17

*18-67

2A1 , F7 .

Al

7X

50A1

68-71 4X

72-79 8A1

*80 Al

Pearson symbol for alloys, metals, and Intermetallics

Editorial code for Pearson symbol

Blank = normal (generated from empirical formula and Z)

E = Pearson symbol inserted by Crystal Data editor

Blank

Structure type (formula, name, or Strukturbericht

designation)

Blank

Crystal Data reference and system codes (see Record Type 1)

A (Record Type A)

Notes

(1) The Pearson symbol (Pearson, 1967) consists of three parts: the crystal

system code (lower case) for character number 1, the lattice centering code

(upper case) for character number 2, and the number of atoms per unit cell

(character numbers 3-9). Numbers of atoms greater than 9999.99 are set to

9999.99. The following symbols are allowed:

Crystal System Code Centering

Anorthic a P

Monoclinic m P, C

Orthorhombic o P, c, F,

Tetragonal t P, I Hexagonal h P

Rhombohedral h R

Cubic c P, F, I

When only the centering is unknown, the symbol '?' is used for the

lattice centering code.

Note that for the rhombohedral crystal system, the number of atoms per

unit cell is based on the primitive rhombohedral cell.

Examples: mP 128.00 cF 96.00 oC 16.00

26
(2) The structure type given will usually be the formula or name of the

isostructural type material. Formulas are enclosed in back slashes (\)

e.g. \Cr23 C6\. Note that more than one type of designation may be given,

e.g. E8(l), pyrochlore.

27
RECORD TYPE B Comments

Character FORTRAN

Numbers Format Item

*l-67 67A1 Comments

68-69 2X Blank

*70 Al

*71

72-79

*80

II

8A1

Al

Continuation code

Blank = no continuation unit

C = comments will be continued on the next unit

(character numbers 1-67)

Sequence number n (1, 2 . .), maximum 20

Blank if only one unit of Record Type B

'n' if more than one unit of Record Type B occurs due to

continuations. For sequence numbers > 9, the last

digit only is used for 'n' (e.g., for sequence

number 14, n = 4)

Crystal Data reference and system codes (see Record Type 1)

B (Record Type B)

Notes

(1) The following types of information might be included: solid state form,

locality for minerals, temperature of cell determination, habit, color,

melting point, chemical analysis, information on optics, cleavage,

twinning, and powder data, and information on sub-, super-, and pseudocells .

(2) Formulas are enclosed in back slashes (\) , e.g. \Cu Pt C16 !6 H2 0\ , and

space groups are enclosed in back apostrophes ('), e.g. 'R-3mV

(3) Words are not split between one unit and the next. Extra blanks will, in

general, be left at the end of the first unit.

(4) Example of continuation and sequencing:

12345678901234567890123456789012345678901234567890123456789012345678901234567890

From Sar-e-Sang, Badakhshan Province, Afghanistan. Bluish, CI 000006AB

transparent. Cleavage and optical data given. Powder data C2 000006AB

indexed. Chem. anal. Cell is very close to a quadruple multiple C3 000006AB

of the cancrinite cell. 4 000006AB

28
RECORD TYPE C Matrix for initial cell -> Crystal Data cell

Character FORTRAN

Numbers Format Item

1-4 F4.2 Determinant of transformation matrix

5 IH :

6 IX Blank

7-24 3(F5.2,1X) First row of transformation matrix

25 IH /

26-43 3(F5.2,1X) Second row of transformation matrix

44 IH /

45-62 3(F5.2,1X) Third row of transformation matrix

63-71 9X Blank

72-79 8A1 Crystal Data reference and system codes (see Record Type 1)

80 Al C (Record Type C)

29
RECORD TYPE D Reduced cell

Character FORTRAN

Numbers Format Item

1-8 F8 .

a (reduced cell) in Angstroms (A)

9-16 F8.3 b

17-24 F8.3 c

25-31 F7.2 a (reduced cell) in degrees

32-38 F7.2 ^

39-45 F7.2 7

46-54 F9.2 Volume (reduced cell)

55-65 IIX Blank

66-67 12 Reduced form number

68 Al Metric symmetry code

Blank = normal

X = metric symmetry exceeds crystal symmetry

69-71 3X Blank

72-79 8A1 Crystal Data reference and system codes (see Record Type 1)

80 Al D (Record Type D)

Note: See Appendix B for the definition of the reduced cell, the classification

of reduced forms, and the assignment of reduced form numbers.

30
RECORD TYPE E Crystal Data cell

Character FORTRAN

Numbers Format

1-8 F8.3

9-16 F8.3

17-24 F8.3

25-31 F7.2

32-38 F7.2

39-45 F7.2

46-54 F9.4

55-62 F8.4

63-71 9X

72-79 8A1

80 Al

Item

a (Crystal Data cell) in Angstroms (A)

b

c

a (Crystal Data cell) in degrees

First determinative ratio

Second determinative ratio

Blank

Crystal Data reference and system codes (see Record Type 1)

E (Record Type E)

Notes:

(1) The first determinative ratio is a/b for the anorthic, monoclinic, and

orthorhombic crystal systems; c/a for the tetragonal, hexagonal, and

rhombohedral (H axes) systems; and a for the cubic system. The second

determinative ratio is c/b for the anorthic, monoclinic, and orthorhombic

systems; it is blank for the tetragonal, hexagonal, rhombohedral, and

cubic systems.

(2) See Appendix A for the rules defining the Crystal Data cell.

31
RECORD TYPE J Update or revision

Character FORTRAN

Numbers Format

*l-8

*71

72-79

*80

8A1

9 IX

*10-12 3A1

13 IX

*14-68 55A1

69 IX

*70 Al

II

8A1

Al

Item

Revision date (year/month/day)

Blank

Initials (revision by)

Blank

Information on items revised or corrected

Blank

Continuation code

Blank = no continuation unit

C = information is continued on the next unit

(character numbers 14-68)

Sequence number n (1,2 . .), maximum 5 Blank if only one unit of Record Type J exists

'n' if more than one unit of Record Type J exists due to

continuations or to multiple revisions

Crystal Data reference and system codes (see Record Type 1)

J (Record Type J)

Note: This Record Type is for internal database management use only and should

be ignored for all other purposes.

32
RECORD TYPE K Processing history and entry termination

Character FORTRAN

Numbers Format Item

*l-8

9-10

19

23

38

41

50

8A1

2X

^-11-18 8A1

IX

^^-20- 22 3A1

IX

24-31 8A1

32-34 13

35-37 13

IX

39-40 12

IX

42-49 8A1

IX

*51-57 7A1

IX

*59-66 8A1

67-71 5X

72-79 8A1

*80 Al

Entry date (Inorganic) or accession date (organic) in

the form year/month/day (e.g. 86/03/15)

Blank

Keyboarding date (inorganic) or modification date

(organic) (year/month/day)

Blank

Initials of keyboarder

Blank

Processing date (year/month/day)

Number of warnings

Number of errors

Blank

NBS*AIDS83 revision number

Blank

Revision date (year/month/day)

Blank

PDF number (reference to the Powder Diffraction File of

the JCPDS- -International Centre for Diffraction Data)

Blank

Alternate reference code (Cambridge code, metals code, or inorganic structural code)

Blank

Crystal Data reference and system codes (see Record Type 1)

K (Record Type K)

33
REFERENCES

Crystal Data Determinative Tables, third edition, Vol. 1 (1972), Vol. 2 (1973),

Vols. 3-4 (1978), Vols. 5-6 (1983). U. S. Department of Commerce, National

Bureau of Standards, and the JCPDS- -International Centre for Diffraction

Data, Swarthmore , PA.

Deslattes, R. D., Renins, 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.

Donnay, J. D. H. (1943). Amer. Mineral. 28, 313; 28, 470.

Donnay, J. D. H. and Kennard, 0. (1964). Acta Crystallogr . , 17, 1337.

Donnay, J. D. H. and Ondik, H. M. (1972). Crystal Data Determinative Tables,

third edition, Vol. 1 (1972), Vol. 2 (1973). U. S. Department of Commerce,

National Bureau of Standards, and the Joint Committee on Powder Diffraction

Standards, Swarthmore, PA.

Gruber, B. (1973). Acta Crystallogr. Sect. A, 29, 433.

Himes, V. L. and Mighell, A. D. (1985). NBS*LATTICE: A Program to Analyze

Lattice Relationships. Nat. Bur. Stand. (U.S.) Tech. Note 1214.

Holden, N. E. and Martin, R. L. , lUPAC Commission on Atomic Weights and Isotopic

Abundances (1984). PureAppl. Chem. , 56, 653.

International Tables for X-ray Crystallography (1969). Vol. I, third edition.

Kynoch Press, Birmingham, England.

lUPAC Commission on Atomic Weights (1979). Pure Appl . Chem. 51, 407.

Kennard, 0., Watson, D. G., Allen, F. H., Bellard, S. A. (1984). Molecular

Structures and Dimensions , Vol. 15. D. Reidel Publishing Company,

Dordrecht , The Netherlands

Mighell, A. D. (1976). J. Appl. Crystallogr. , 9, 491.

Mighell, A. D., Hubbard, C. R. , and Stalick, J. K. (1981). NBS*AIDS80: A

FORTRAN Program for Crystallographic Data Evaluation. Nat. Bur. Stand.

(U.S.) Tech. Note 1141.

Mighell, A. D., and Rodgers , J. R. (1980). Acta Crystallogr. Sect. A, 36, 321.

Niggli, P. (1928). Handbuch der Experimentalphysik, Vol. 7, Part 1.

Akademische Verlagsgesellschaft , Leipzig.

Pearson, W. B. (1967). Handbook of Lattice Spacings and Structures of Metals,

Vol. 2. Pergamon Press.

Santoro, A. and Mighell, A. D. (1970). Acta Crystallogr. Sect. A, 26, 124.

Santoro, A. and Mighell, A. D. (1972). Acta Crystallogr. Sect. A, 28, 284.

34
APPENDIX A

CHOICE AND ORIENTATION OF THE CRYSTAL DATA CELL

General Rules-- The cell chosen to define the lattice should obey the

following rules (Donnay, 1943) , to be applied in the sequence given:

(1) Whenever possible the cell edges should coincide with symmetry

directions^ of the lattice and the cell should have the same symmetry

as the lattice.

(2) Sjnimie try- equivalent edges should be chosen, if possible.

(3) The cell should be the smallest possible cell that obeys conditions

(1) and (2).

(4) Cell edges that cannot be symmetry directions should be the shortest

possible lattice translations.

(5) A cell edge parallel to a single 2-fold axis of the lattice is called

b. A cell edge parallel to a principal unique axis (n > 3) is called

c. Cell edges not governed _by the lattice symmetry should obey the

inequalities c < a < b

(6) The axes of coordinates should be directed, along the cell edges, so as to form a right-handed system with nonacute interedge angles a and

/3. (Angle 7 can vary from 60° to 120°, both values included; angles

a and /3 cannot exceed 120° .

These rules hold for all crystal systems, whenever applicable.

In the anorthlc (triclinic) system Rule 1 does not apply as symmetry

directions do not exist. The point- group sjrmmetry of the lattice is 1; every

cell is centre symmetric. Rule 2 does not apply. The cell chosen should be

primitive (P) to comply with Rule 3. Its edges must be the shortest three

noncoplanar lattice translations (Rule 4) that define the reduced cell (Niggli,

1928; Santoro and Mighell, 1970). The cell edges are labeled so as to have

c < a < b (Rule 5) and oriented so tht the angles a and /3 are nonacute (Rule 6) ,

The point-group symmetry of a monoclini'c lattice is 2/m. There is one symmetry direction, which (Rule 1) fixes one cell edge, conventionally labeled

b. Rule 2 does not apply. The shortest two translations in the net

perpendicular to b, together with b, define a cell that obeys Rule 3. Take

angle ^ nonacute (Rule 4) and c < a (Rule 5). The resulting cell may be

primitive (P) or centered (C, A, or I).

^By definition a sywmetrj direction is either a syinmetry axis, or the normal to

a symmetry plane (1/m =2), or both. This concept is used in dealing with

point-group symmetries, of either polyhedra or lattices. In lattices the

possible symmetry directions are: 2/m, 4/725, 6/ra, 3. Note that we use the word

lattice in the sense given to it by Bravais , namely a spatial assemblage of

points that are the termini of the vectors L(uw) = ua + vb + wc , where u, V, and w are integers positive, negative, or zero.

35
The point-group synmietry of an orthorhombic lattice is 2/m 2/m 2/m. The

three syiiunetry directions fix the three cell edges (Rule 1) . Rule 2 does not

apply. The cell, in accordance with Rule 3, is the smallest possible one that

obeys the first rule. All interedge angles are 90°, fixed by symmetry, so that

Rule 4 does not apply. Take c < a < b (Rule 5) . The resulting cell may be

primitive (P) , one-face centered (A, B, or C) , body centered (I), or all-face

centered (F) . Note also that point group nmi2 may have to be oriented as 2nm or m2m.

The point- group symmetry of the tetragonal lattice is 4/m 2/m 2/m. Of the

five symmetry directions, one is perpendicular to a plane containing the other

four. This unique direction must be taken as a cell edge (Rule 1); it is

conventionally labeled c. The remaining cell edges must (Rules 1 and 2)

coincide with two equivalent 2-fold axes, either those of the first or those of

the second kind, so that all angles are right angles by symmetry. The axes of

the first kind must be chosen, as they lead to the smaller cell (Rule 3) . Rules

4 and 5 do not apply. The resulting cell may be primitive (P) or body-centered

(I).

The point-group symmetry of the hexagonal lattice is 6/m 2/m 2/m. Of the seven symmetry directions , one is perpendicular to a plane containing the other

six. This unique direction must be taken as a cell edge (Rule 1); it is

conventionally labeled c. The remaining cell edges must (Rules 1 and 2)

coincide with two equivalent 2-fold axes, of either the first or second kind.

Two 2 -fold axes of the first kind are chosen, as they give the smaller cell

(Rule 3). Angles a and /3, fixed by symmetry, are equal to 90°; angle 7 is taken

equal to 120° in preference to 60°. Rules 4 and 5 do not apply. The resulting

cell is primitive (P, formerly designated C)

The rhombohedral lattice, which has point-group symmetry 3 2/m, is here

described by a cell referred to hexagonal axes (Bravais axes). Of the four

symmetry directions, one is perpendicular to a plane containing the other three.

This unique direction must be taken as a cell edge (Rule 1) ; it is

conventionally labeled c. The remaining cell edges must (Rules 1 and 2)

coincide with two of the three 2 -fold axes, so that all angles are fixed by

symmetry (7 = 120°, a = ^9 = 90°). The resulting cell satisfies Rule 3. Rules

4 and 5 do not apply. The R cell is a triple cell; the additional nodes are chosen at 1/3 2/3 2/3 and 2/3 1/3 1/3.

The point- group symmetry of a cubic lattice is U/m 3 2/m. The three

4- fold axes are the symmetry directions taken as edges of the cubic cell. The

cell may be primitive (P) , body centered (I) , or face centered (F)

36
APPENDIX B

REDUCED CELLS AND REDUCED FORMS

The reduced cell (Nlggli, 1928) is defined as a unique, primitive cell that

is based on the three shortest noncoplanar vectors of the lattice and satisfies

a specified set of mathematical conditions. These conditions are given in

Table 1. The main conditions assure that one has a cell based on the three

shortest lattice translations, while the special conditions assure that the cell

is unique. The user should be aware that not all reduction algorithms currently

in use satisfy the special conditions given in Table 1. It has been shown that

in some lattices more than one cell is based on the three shortest lattice

translations (Santoro and Mighell, 1970); Gruber (1973) has shown that at most

five different cells of this type may exist in the same lattice. Techniques to

obtain the reduced cell from an unreduced cell that is based on the three

shortest translations are given in Himes and Mighell (1985)

The reduced form is defined by the vector dot products of the reduced cell: a-a b*b c-c / b-c a-c a-b. From the reduced form, the reduced form type (1-44)

may be assigned. Table 2 gives the conditions for the 44 reduced forms, as well

as the matrices relating each reduced form to a corresponding conventional cell

of the Bravais lattice. In order for the reduced form type to be properly

assigned, it is essential that the experimental cell of the lattice be

determined as accurately as possible. Also, if the reduced form exhibits more specialization than is required to define the lattice type, it may signify that

a subcell of the lattice has been determined or that the material is twinned.

37
Table 1. Conditions for a reduced cell

The reduced cell is specified by three noncoplanar vectors a, b, and c. To be reduced, the cell must be in a normal representation (type I or II) and

all the main and special conditions for the given cell type must be satisfied.

The main conditions are used to establish that a cell is based on the three

shortest lattice translations. The special conditions are used to select a unique cell when two or more cells in the lattice have the same numerical

values for the cell edges

A. Positive reduced form, type I cell, all angles < 90°

Main conditions

a-a < b-b < c-c ; b*c < h b*b ; a-c < h a-a ; a-b < h a-a

Special conditions: (a) if a-a = b-b

(b) if b-b = c-c

(c) if b-c = h b-b

(d) if a-c = h a-a

(e) if a-b = h a-a

then b-c < a-c

then a-c < a-b

then a-b < 2 a-c

then a-b < 2 b-c

then a-c < 2 b-c

B. Negative reduced form, type II cell, all angles > 90'

Main conditions

(a) a-a < b-b < c-c ; Ib-c| < h b-b ; |a-c| < h a-a ; |a-b| < h a-a

(b) ( |b-c| + |a-c| + |a-b| ) < h ( a-a + b-b )

Special conditions (a) if a-a = b-b

(b) if b-b = c-c

(c) if |b-c| = h b-b

(d) if |a-c| = H a-a

(e) if |a-b| = h a-a

then I b • c I < | a • c

|

then I a - c I < | a - b

|

then a-b =

then a-b =

then a - c =

(f) if ( |b-c| + |a-c| + |a-b| ) = H ( a-a + b-b ) then a-a < 2 |a-c| + |a-b|

38
Table 2. Metric classification of the 44 reduced forms*

Reduced Form

No.

Reduced Form Matrix Reduced Form

Type

Bravais

Lattice

Cell Transformation Reduced -»• Conventional

First Row Second Row

a-a b'b c*c b-c a-c a-b

a = b=c

1 a-a a*a a*a

a-a2a-a2

a-a2

+ Cubic F 111/111/111

2 a*a a*a a-a b-c b-c b-c + Rhombohedral hR iio/ioi/iii

3 a-a a-a a«a - Cubic P 100/010/001

4 a*a a>a a*a -Ib-cl -Ib-cl -Ib-cl - Rhombohedral hR 110/101 /iii

5 a-a a-a a-a

a-a3

a-a3

a-a3

- Cubic 1 101/110/011

6 a-a a-a a-a -a-a + la-bl 2

-a-a-^la-bl 2

-Ia-b| - Tetragonal 1 011/101/110

7 a-a a-a a-a -Ib-cl -a-a + |b-c| 2

-a-a + lb-cl 2

- Tetragonal 1 101/110/011

8 a-a a-a a-a -Ib-cl -la-cl -(|a-a|-|b-c|-|a-c|) - Orthorhombic 1 iio/ioi/oii

a = b

9 a-a a-a c-c

a-a2

a-a2

a-a2 + Rhombohedral hR 100/110/113

10 a-a a-a c-c b-c b-c a-b + Monodinic C** 110/110/ooi

11 a-a a-a c-c - Tetragonal P 100/010/001

12 a-a a-a c-c

a-a2

- Hexagonal P 100/010/001

13 a-a a-a c-c -la-bl - Orthorhombic C 110/110/001

14 a-a a-a c-c -Ib-cl -Ib-cl -la-bl - Monodinic C** 110/110/001

15 a-a a-a c-c

a-a2a-a2

- Tetragonal 1 100/010/112

16 a-a a-a c-c -Ib-cl -Ib-cl -(a-a-2|b-c|) - Orthorhombic F iio/iio/112

17 a-a a*a c-c -Ib-cl -la-cl -(a-a-jb-cl-la-cl) - Monodinic I''"'' ioi/ii 0/011

b=c

18 a-a b-b b-b

a-a4

a-a2a-a2 + Tetragonal 1 oii/iii/ioo

19 a-a b-b b-b b-c

a-a2a-a2 + Orthorhombic 1 ioo/oi 1/111

20 a-a b-b b-b b-c a-c a-c + Monodinic C+ 011/011/100

21 a-a b-b b-b - Tetragonal P 010/001/100

22 a-a b-b b-b

b-b

2

- Hexagonal P 010/001/100

23 a-a b-b b-b -Ib-cl - Orthorhombic C 011/011/100

24 a-a b-b b-b

h.h

''" b-b- —

2

a-a3a-a

" 3

- Rhombohedral hR 121/011/100

25 a-a b-b b-b -Ib-cl -la-cl -la-cl - Monodinic C' 011/011/100

39
Table 2. Metric classification of the 44 reduced forms (continued)

Reduced Form

No.

Reduced Form Matrix Reduced Form

Type

Bravais

Lattice

Cell Transformation Reduced -> Conventional

First Row+tt Second Row

a-a b*b cc b-c a-c a-b atb^c

26 a-a b'b c*c

a-a4

a-a2

a-a2

+ Orthorhombic F 100/120/102

27 a*a b-b c*c b-c

a-a 2a-a2

+ Monoclinic !*** oTi/ioo/ili

28 a-a b'b cc

a-b

2

a-a 2

a-b + Monodinic C 100/102/010

29 a*a b'b cc

a-c2

a-c

a-a2

+ Monoclinic C 100/120/001

30 a-a b-b c-c b-b

2

a-b

2

a-b + Monoclinic C 010/012/iOO

31 a-a b-b c-c b-c a-c a-b + Tridinic P 100/010/001

32 a-a b-b cc - Orthorhombic P 100/010/001

33 a-a b-b cc -la-cl - Monodinic P 100/010/001

34 a-a b-b c-c -la-bl - Monoclinic P 100/001/010

35 a-a b-b c-c -Ib-cl - Monodinic P oio/ioo/ooi

36 a-a b-b cc

a-a

' 2

- Orthorhombic C 100/102/010

37 a-a b-b c-c -Ib-cl

a-a

" 2

- Monoclinic C* 102/100/010

38 a-a b-b cc

a-a

" 2

- Orthorhombic C 100/120/001

39 a-a b-b c-c -Ib-cl

a-a

" 2

- Monodinic C** 120/100/001

40 a-a b-b c-c b-b

2

- Orthorhombic C 010/012/100

41 a-a b-b c-c b-b

2

-la-cl - Monoclinic C* 012/010/iOO

42 a-a b-b c-c b-b

2

a-a

" 2

- Orthorhombic 1 iOO/010/112

43 a-a b-b c-c b-b-la-bl

2

a-a-|a-b|

2

-la-bl - Monodinic 1 100/112/010

44 a-a b-b c-c -Ib-cl -la-cl -|a-b| - Tridinic P 100/010/001

+ If a-a<4|a-c| \

* If b-b<4|b-c| > Premultiply Table Matrix by 001/010/101 (i centered) ** If cc<4|b-c| ) ++ If 3a-a<c-c + 2|a-cl ) - - ... IX ou u ^ ^ oi.. ,1 Premultiply Table Matrix by 101/010/100 (C centered) ***lf 3b-b<c-c + 2|b-c| ) ttt No required relationships between symmetrical scatars for reduced forms 26-44.

^Reprinted from Mlghell and Rodgers (1980). Based on Table 5.1.3.1 of the

International Tables for X-ray Crystallography (1969) and published revisions,

40
APPENDIX C

SPACE GROUPS AND ASPECTS

The following tables give the space groups and diffraction aspects , along

with the space group and aspect numbers, that appear in the NBS Crystal Data

database. Although additional orientations may be used on Record Type 3 for the

authors' space group or aspect, only those listed in these tables (in addition

to cell centering symbols) will appear on Record Type 4 for the Crystal Data

space group or aspect. If no space group or aspect is given, or if the

orientation of the authors' space group or aspect is unusual, a space group

number of is assigned.

Part I (Space Groups)

The space group numbers correspond to those given in the International

Tables for X-ray Crystallography (1969) . The assigned number is followed by an orientation code when more than one orientation is permitted for a given space

group in the monoclinic or orthorhombic crystal systems. These codes are A, B,

and C for the monoclinic system ( 5 -unique )

; D, E, and F for the monoclinic

system (c-unique, used on Record Type 3 only); and A, B, C, D, E, and F for the

orthorhombic system.

Part II (Aspects)

The diffraction aspect is given when the space group is not uniquely

defined. The diffraction aspects for each Laue class have been given by Donnay

and Kennard (1964) and are reprinted in Supplement II of the third edition

of Crystal Data, Volumes 1 and 2 (Donnay and Ondik, 1972, 1973). The aspect

number, preceded by an asterisk {*) , corresponds to the number of the highest

syimnetry space group that is consistent with the diffraction aspect. The

aspects for enantiomorphic space groups (e.g. P4]^2]^2 and P432]^2) are assigned

the number corresponding to the lower -numbered space group of the pair. The

orientation codes for the monoclinic and orthorhombic systems are the same as those assigned to the space groups.

41
PART I

SPACE GROUPS

Space

Group

No.

1

2

Aspect

No.

2

2

PI

PI

Anorthic (Triclinic) System

Space Group Symbols

Monoclinic System

Space

Group

No.

Aspect

No. A* B

Space Group

C

Symbols

D E F

3 10 P2 P2

4 11 P2i P2i

5 12 C2 A2 12 B2 A2 12

6 10 Pm Pm

7 13 Pc Pa Pn Pb Pa Pn

8 12 Cm Am Im Bm Am Im

9 15 Cc Aa la Bb Aa la

10 10 P2/m P2/m

11 11 P2i/m P2i/m

12 12 C2/m A2/m I2/m B2/m A2/m l2/m

13 13 P2/c P2/a P2/n P2/b P2/a P2/n

14 P2i/c P2i/a P2i/n P2i/b P2i/a P2i/n

15 15 C2/C A2/a I2/a B2/b A2/a I2/a

'-'^Orientation code. For the monoclinic system, codes A, B, and C are for

5 -unique, and codes D, E, and F are for c -unique.

42
Orthorhombic System

Space

Group Aspect

No. No.

Space Group S5nBbols

C D

16 47 P222

17 P222i P2i22 P22i2

18 P2i2i2 P22i2i P2i22i

19 P2i2i2i

20 C222x A2i22 B22i2

21 65 C222 B222 A222

22 69 F222

23 71 1222

24 71 I2i2i2i

25 47 PinTn2 Pm2m P2nim

26 51 Pmc2i P2ima P2xam Pb2im Pcm2i Pm2]^b

27 49 Pcc2 Pb2b P2aa

28 51 Pma2 P2cin P2mb Pbm2 Pc2m Pm2a

29 57 Pca2i P2ica Pb2ia P2iab Pc2ib Pbc2i

30 53 Pnc2 Pcn2 Pn2b Pb2n P2na P2an

31 59 Pmn2i Pnm2i P2inm Pn2im Pm2in P2]_mn

32 55 Pba2 P2cb Pc2a

33 62 Pna2i Pbn2i P2icn P2inb Pn2ia Pc2in

34 58 Pnn2 Pn2n P2nn

35 65 Ciiun2 Bm2m A2imn

36 63 Cmc2]_ A2]^am A2]^ma Bm2ib Bb2;L'^ Ccm2x

37 66 Ccc2 A2aa Bb2b

38 65 Aiiun2 Am2m B2mni C2mm Bmm2 Cm2m

43
Orthorhombic System (cont.)

Space

Group

No.

Aspect

No. A B

Space Group

C

Symbols

D E F

39 67 Abin2 Bma2 C2ma Ab2m Cm2a B2ara

40 63 Aina2 C2cm Bbm2 B2mb Cc2m Am2a

41 64 Aba2 Ab2a C2ca B2ab Cc2a Bba2

42 69 Finm2 Fm2m F2nim

43 Fdd2 Fd2d F2dd

44 71 Inmi2 Im2m I2imn

45 72 Iba2 Ib2a I2aa

46 74 Ima2 Im2a Ibm2 I2am Ib2m I2ma

47 47 Piraran

48 Pnnn

49 49 Pccm Pmaa Pbmb

50 Pban Pncb Pcna

51 51 Pirnna Pmcm Pcmm Pmam Pbram Pmmb

52 Pnna Pnnb Pnan Pncn Pbnn Pcnn

53 53 Pmna Pncm Pbmn Pman Pcnm Pnmb

54 Pcca Pbaa Pbcb Pccb Pbab Pcaa

55 55 Pbam Pcma Pracb

56 Pccn Pbnb Pnaa

57 57 Pbcm Pcmb Pbma Pcam Pmab Pmca

58 58 Pnnm Pnmn Pmnn

59 59 Pirnnn Prunm Pmnm

60 Pbcn Pnab Pnca Pbna Pcan Pcnb

61 Pbca Pcab

44
Orthorhombic System (cont.)

Space

Group

No.

Aspect

No. A B

Space Group

C SymbolsD E F

62 62 Prima Pmnb Pbnm Pmcn Pcmn Pnam

63 63 Cmcm Bbmm Amam Amma Ccmm Bramb

64 64 Cmca Abam Ccma Abma Bmab Bbam

65 65 Cmmni Bmmm Ammm

66 66 Cccm Amaa Bbmb

67 67 Grama Abmm Bmam

68 Ccca Bbab Abaa

69 69 Fmmm

70 Fddd

71 71 Inuimi

72 72 lbam Imaa Ibma

73 Ibca

74 74 Imma Ibmm Imam

Tetragonal System

Space Space

Group Aspect Group

No. No. Symbols

75 83 P4

77 84 P42

79 87 14

81 83 P4

83 83 P4/m

85 P4/n

87 87 I4/m

Space Space

Group Aspect Group

No. No. Symbols

76 76 P4i

78 76 P43

80 I4i

82 87 14

84 84 P42/m

86 P42/n

88 I4i/a

45
Tetragonal System (cont.)

Space Space

Group Aspect Group

No. No. Symbols

89 123 P422

91 91 P4i22

93 P4222

95 91 P4322

97 139 1422

99 123 P4mm

101 132 P42cni

103 124 P4cc

105 131 P42mc

107 139 I4niin

109 122 I42^md

111 123 P42m

113 113 P42ira

115 123 P4m2

117 127 P4b2

119 139 I4m2

121 139 I42m

123 123 P4/innm

125 P4/nbm

127 127 P4/mbm

129 P4/niiim

131 131 P42/nraic

133 P42/nbc

Space Space

Group Aspect Group

No. No. Symbols

90 113 P42i2

92 92 P4i2i2

94 P422i2

96 92 P432i2

98 I4i22

100 127 P4bm

102 136 P42nm

104 128 P4nc

106 135 P42bc

108 140 I4cm

110 I4icd

112 131 P42c

114 P42ic

116 132 P4c2

118 136 P4n2

120 140 I4c2

122 122 14 2d

124 124 P4/mcc

126 P4/nnc

128 128 P4/mnc

130 P4/ncc

132 132 P42/mcm

134 P42/nnm

46
Tetragonal System (cont .

)

Space Space

Group Aspect Group

No. No. Symbols

135 135 P42/mbc

137 P42/rfflic

139 139 I4/niimn

141 I4]^/amd

Space Space

Group Aspect Group

No. No. Symbols

136 136 P42/mnm

138 P42/ncm

140 140 I4/mcm

142 I4]^/acd

Hexagonal and Rhombohedral Systems

Space Space

Group Aspect Group

No. No. Symbols

143 147 P3

145 144 P32

147 147 P3

149 162 P312

151 151 P3il2

153 151 P3212

155 166 R32

157 162 P31m

159 163 P31c

161 167 R3c

163 163 P31c

165 165 P3cl

167 167 R3c

169 169 P6i

171 171 P62

Space Space

Group Aspect Group

No. No. Symbols

144 144 P3l

146 148 R3

148 148 R3

150 164 P321

152 152 P3i21

154 152 P3221

156 164 P3ml

158 165 P3cl

160 166 R3m

162 162 P31m

164 164 P3ml

166 166 R3m

168 175 P6

170 169 P65

172 171 P64

47
Hexagonal and Rhomhohedral Systems (cont.)

Space Space Space Space

Group Aspect Group Group Aspect Group

No. No. Symbols

P63

No. No. Symbols

173 176 174 175 Po

175 175 P6/m 176 176 P63/m

177 191 P622 178 178 P6i22

179 178 P6522 180 180 P6222

181 180 P6422 182 P6322

183 191 P6iiiin 184 192 P6cc

185 193 P63cm 186 194 P63mc

187 191 P6ni2 188 193 P6c2

189 191 P62m 190 194 P62c

191 191 P6/iiinmi 192 192 P6/mcc

193 193 P63/mcm 194 194 P63/mmc

Cubic System

Space Space Space Space

Group Aspect Group Group Aspect Group

No. No. Symbols

P23

No.

196

No. Symbols

195 200 202 F23

197 204 123 198 P2i3

199 204 I2i3 200 200 Pm3

201 Pn3 202 202 Fm3

203 Fd3 204 204 Im3

205 Pa3 206 Ia3

207 221 P432 208 P4232

209 225 F432 210 F4i32

211 229 1432 212 212 P4332

48
Cubic System (cont.)

Space

Group

No.

Aspect

No.

Space

Group

Symbols

213

215

212

221

P4i32

P43m

Space

Group

No.

Aspect

No.

Space

Group

Symbols

214

216 225

I4]^32

F43m

217 229 I43m 218 223 P43n

219 226 F43c 220 I43d

221 221 Pm3m 222 Pn3n

223 223 Pm3n 224 Pn3m

225 225 Fm3m 226 226 Fm3c

227 Fd3m 228 Fd3c

229 229 Im3m 230 Ia3d

49
PART II

ASPECTS

Anorthic (Triclinic) System

Aspect Number Space Groups (Space Group Numbers)

P*,l 2 PI (2) , PI (1)

Monoclinic System

Aspect Number Space Groups (Space Group Numbers')

P2i/*

P2i/*

A*/*

I*/*

A*/*

I*/*

P*/c

PVa

P*/n

P*/b

P*/a

P*/n

10

lOD*

11

IID

12A

12B

12C

12D

12E

12F

13A

13B

13C

13D

13E

13F

P2/m (10), P2 (3) , Pm (6)

P2/m (lOD), P2 (3D), Pm (6D)

P2i/m (11)

P2i/m (IID), P2i (4D)

C2/m (12A)

A2/m (12B)

I2/m (12C)

B2/m (12D)

A2/m (12E)

I2/m (12F)

P2/C (13A)

P2/a (13B)

P2/n (13C)

P2/b (13D)

P2/a (13E)

P2/n (13F)

P2i (4)

C2 (5A)

A2 (5B)

12 (5C)

B2 (5D)

A2 (5E)

12 (5F)

Pc (7A)

Pa (7B)

Pn (7C)

Pb (7D)

Pa (7E)

Pn (7F)

Cm (8A)

Am (8B)

Im (8C)

Bm (8D)

Am (8E)

Im (8F)

*Orientation code. For the monoclinic system, codes A, B, and C are for

b- unique, and codes D, E, and F are for c- unique.

50
Monoclinic System (cont.)

Aspect Number

15A

Space GrouT:)S (J5pace

CVc C2/C (15A), Cc (9A)

A*/a 15B A2/a (15B), Aa (9B)

IVa 15C I2/a (15C), la (9C)

B*/b 15D B2/b (15D), Bb (9D)

A*/a 15E A2/a (15E), Aa (9E)

IVa 15F I2/a (15F), la (9F)

Orthorhomblc System

Aspect Number Space Groups (Space Group Numbers)

Pec*

P*aa

Pb*b

P**a

P*c*

Pc**

P*a*

Pb**

P**b

P*na

Pne*

Pb*n

P*an

Pen*

Pn*b

47

49C

51A

51B

51C

5 ID

51E

51F

53A

53B

53C

53D

53E

Pmmm

49A Pccm

49B Pmaa

Pbmb

Pmma

Pmcm

Pcmm

Pmam

Pbmm

Pmmb

Pmna

Pncm

Pbmn

Pman

Pcnm

53F Pnmb

47), P222 (16), Pmm2 (25A) , Pm2m (25B) , P2mm (25C)

49A

49B

49C

51A

51B

51G

51D

51E

51F

53A

53B

53C

53D

53E

53F

Pcc2 (27A)

P2aa (27G)

Pb2b (27B)

P2ima (26B) , Pm2a (28F)

Pmc2i (26A)

Pcm2i (26E)

P2iam (26G)

Pb2im (26D)

Pm2ib (26F)

P2na (30E)

Pnc2 (30A)

Pb2n (30D)

P2an (30F)

Pcn2 (30B)

Pn2b (30C)

P2cm (28B)

Pc2m (28E)

Pma2 (28A)

Pbm2 (28D)

P2mb (28C)

51
Orthorhombic System (cont.)

Aspect Number Space Groups ("Space Group Numbers)

Pba*

Pc*a

P*cb

Pbc*

Pc*b

Pb*a

Pea*

P*ab

P*ca

Pnn*

Pn*n

P*nn

P**n

Pn**

P*n*

Pn*a

P*nb

Pbn*

P*cn

Pc*n

Pna*

C*c*

Bb**

A*a*

57A

57B

57C

57D

57E

57F

58A

58B

58C

59A

59B

590

62A

62B

62C

62D

62E

62F

63A

63B

63C

Pbam (.55A)

Pcma (:55B),

Pmcb (;55G),

Pbcm ('57A)

Pcmb (:57B),

Pbma ('57C),

Pcam (:57D),

Pmab ('57E),

Pmca (>57F),

Pnnm (:58A)

Pnmn (:58B)

Pmnn (:58G),

Pirnnn (:59A),

Pnmm (;59B)

Pmnm (:59G) ,

Prima :62A),

Pmnb :62B),

Pbnm :62G),

Pmcn :62D),

Pcmn :62E),

Pnam :62F),

Cmcm :63A),

Bbmm :63B),

Amara :63C),

Pba2 :32A)

Pc2a :32C)

P2cb :32B)

Pbc2i (29F)

Pc2ib (29E)

Pb2ia (29G)

Pca2i (29A)

P2iab (29D)

P2xca (29B)

Pnn2 (;34A)

Pn2n (:34B)

P2nn :34G)

Pm2in (31E), P2imn (31F)

Pnm2x (31B), Pn2im (31D)

Pmn2x (31A), P2inm (31C)

Pn2ia (33E)

P2inb (33D)

Pbn2i (33B)

P2icn (33C)

Pc2in (33F)

Pna2i (33A)

Cmc2i (36A), G2cm (40B)

Bb2im (36E), Bbm2 (40C)

A2]^am (36B), Ama2 (40A)

52
Orthorhombic System (cont .

)

Aspect Number

63D

Spac<

A**a Anuna

Cc** 63E Cciran

B**b 63F Bmmb

C*ca 64A Cmca

Aba* 64B Abam

Cc*a 64C Ccma

Ab*a 64D Abma

B*ab 64E Bmab

Bba* 64F Bbam

c*** 65A Cnunm

B*** 65B Bminm

A*** 65C Ammm

Ccc* 66A Cccm

A*aa 66B Araaa

Bb*b 66C Bbmb

C**a 67A Cinina

Ab** 67B Abimn

B*a* 67C Bmaiii

F*** 69 Fmnun

I*** 71 Iiruiun Im2m

Iba* 72A Ibam

I*aa 72B Imaa

Ib*a 72C Ibma

63D

63E

63F

64A

64B

64C

64D

64E

64F

65A

65B

65C

66A

66B

66C

67A

67B

67C

69)

71)

44B

72A

72B

72C

, Cimn2 (35A), C2mm (38D) , Cm2m (38F)

, Bm2m (35B) , B2mm (38C) , Bmm2 (38E)

, A2imn (35C) , Amm2 (38A) , Aiii2m (38B)

A2ima (36C) , Am2a (40F)

Ccm2]_ (36F) , Cc2m (40E)

Bm2ib (36D), B2mb (40D)

C2ca (41C;

Aba2 (41A

Cc2a (41E

Ab2a (41B

B2ab (41D

Bba2 (41F

C222 (21A

B222 (21B

A222 (21C

Ccc2 (37A

A2aa (37B

Bb2b (37C

C2ma (39C

Abm2 (39A

Bma2 (39B

F222 (22),

1222 (23),

, I2nun (44C

, Iba2 (45A

, I2aa (45C

, Ib2a (45B

, Cm2a (39E)

, Ab2m (39D)

, B2am (39F)

Fimn2 (42A) , Fm2m (42B) , F2nim (42C)

I2i2i2i (24), Iiran2 (44A)

,

53
Orthorhomhic System (cont.)

Aspect Number Space Groups (Space Group Numbers)

I**a 74A Imma (74A) , Im2a (46B) , I2ma (46F)

lb**

I*a*

74B Ibmm (74B) , Ibm2 (46C) , Ib2m (46E)

74C Imam (740), Ima2 (46A) , I2am (46D)

Aspect Number

P^l,3 76

P4/* 83

P42/* 84

14/* 87

P4i,322 91

P4i^32i2 92

P42i* 113

I4*d 122

P4/*** 123

P4/*cc 124

P4/*b* 127

P4/*nc 128

P4/**c 131

P4/*c* 132

P4/*bc 135

P4/*n* 136

14/*** 139

I4/*c* 140

Tetragonal System

Space Groups (Space Group Numbers)

P4i (76), P43 (78)

P4/m (83), P4 (75), P4 (81)

P42/m (84), P42 (77)

I4/m (87), 14 (79), 14 (82)

P4i22 (91), P4322 (95)

P4i2i2 (92), P432i2 (96)

P42im (113), P42i2 (90)

I42d (122), I4imd (109)

P4/mmm (123), P422 (89), P4mm (99), P42m (111), P4m2 (115)

P4/mcc (124), P4cc (103)

P4/mbm (127), P4bm (100), P4b2 (117)

P4/mnc (128), P4nc (104)

P42/mmc (131), P42mc (105), P42c (112)

P42/mcm (132), P42cm (101), P4c2 (116)

P42/mbc (135), P42bc (106)

P42/mnm (136), P42nm (102), P4n2 (118)

I4/mmm (139), 1422 (97), I4mm (107), I4m2 (119), I42m (121)

I4/mcm (140), I4cm (108), I4c2 (120)

54
Aspect

P3l,2

R*

P3*l

R**

R*c

Hexagonal and Rhombohedral Systems

Number Space Groups (Space Group Numbers)

144 P3]_ (144), P32 (145)

147 P3 (147), P3 (143)

148

P32^^2l2 151

P3i 221 152

P31* 162

164

166

167

P6i,5 169

P62,4 171

P6/* 175

P63/* 176

P6i_522 178

P62,422 180

-pe/*** 191

P6/*cc 192

P6/*c* 193

P6/**c 194

R3 (148), R3 (146)

P3il2 (151), P3212 (153)

P3i21 (152), P3221 (154)

P31m (162), P312 (149), P31m (157)

P*lc,3m 163 P31c (163), P31c (159)

P3ml (164), P321 (150), P3ml (156)

P*cl,3m 165 P3cl (165), P3cl (158)

R3m (166), R32 (155), R3m (160)

R3c (167), R3c (161)

P6i (169), P65 (170)

P62 (171), P64 (172)

P6/m (175), P6 (168), P6 (174)

P63/m (176), P63 (173)

P6i22 (178), P6522 (179)

P6222 (180), P6422 (181)

P6/mmm (191), P622 (177), P6mm (183), P6m2 (187), P62m (189)

P6/mcc (192) , P6cc (184)

P63/mcm (193), P63cm (185), P6c2 (188)

P63/imnc (194), P63mc (186), P62c (190)

55
Cubic System

Aspect Number Space Groups (Space Group Numbers')

P*3 200 Pm3 (200), P23 (195)

F*3 202 Fm3 (202), F23 (196)

1*3 204 Im3 (204), 123 (197), 12x3 (199)

P4i 332 212 P4332 (212), P4i32 (213)

P*3* 221 Pm3m (221), P432 (207), P43m (215)

P*3n 223 Pm3n (223), P43n (218)

F*3* 225 Fm3m (225), F432 (209), F43m (216)

F*3c 226 Fm3c (226), F43c (219)

1*3* 229 Im3m (229), 1432 (211), I43m (217)

56
APPENDIX D

ORGANIC CHEMICAL CLASSES

The classification of substances containing organic carbon, as developed

by the Cambridge Crystallographic Data Centre and given in Molecular Structures

and Dimensions (Kennard et al ., 1984), is given below.

1 Aliphatic carboxylic acids and their derivatives (cyclic acid derivatives,

e.g. anhydrides and lactones, are classified in the appropriate hetero

class)

2 Aliphatic carboxylic acid salts (ammonium, lA, IIA metals; in a few cases where the cation is organic, the anion is classified in class 2)

3 Aliphatic amines

4 Aliphatic (N and S) compounds (must contain -C-N-S or -C-S-N-)

5 Aliphatic miscellaneous

6 Enolates (aliphatic and aromatic)

7 Nitriles (aliphatic and aromatic)

8 Urea compounds (aliphatic and aromatic)

9 Nitrogen-nitrogen compounds (aliphatic and aromatic; must contain —C—N—N—

)

10 Nitrogen- oxygen compounds (aliphatic and aromatic; must contain -C-N-0-

or -C-0-N-)

11 Sulfur and selenium compounds

12 Carbonium ions, carbanions , radicals

13 Benzoic acid derivatives (cyclic acid derivatives, e.g. anhydrides and

lactones, are classified in the appropriate hetero class)

14 Benzoic acid salts (ammonium lA, IIA metals)

15 Benzene nitro compounds

16 Anilines

17 Phenols and ethers

18 Benzoquinones

19 Benzene miscellaneous

20 Monocyclic hydrocarbons (3, 4, 5-membered rings)

21 Monocyclic hydrocarbons (6-membered rings)

22 Monocyclic hydrocarbons (7, 8-membered rings)

23 Monocyclic hydrocarbons (9- and higher-membered rings)

24 Naphthalene compounds (fully unsaturated)

25 Naphthoquinones (fully unsaturated)

26 Anthracene compounds (fully unsaturated)

27 Polycyclic hydrocarbons (2 fused rings)

28 Polycyclic hydrocarbons (3 fused rings)

29 Polycyclic hydrocarbons (4 fused rings)

30 Polycyclic hydrocarbons (5 or more fused rings)

31 Bridged ring hydrocarbons

32 Hetero-nitrogen (3, 4, 5-membered monocyclic)

33 Hetero-nitrogen (6-membered monocyclic)

34 Hetero-nitrogen (7- and higher-membered monocyclic)

35 Hetero-nitrogen (2 fused rings)

36 Hetero-nitrogen (more than 2 fused rings)

37 Hetero-nitrogen (bridged ring system)

57
38 Hetero-oxygen

39 Hetero-sulfur and hetero- selenium

40 Hetero- (nitrogen and oxygen)

41 Hetero- (nitrogen and sulfur)

42 Miscellaneous heterocycles

43 Barbiturates

44 Pyrimidines and purines (the ring system must conform to the unmodified

pyrimidine or purine skeleton)

45 Carbohydrates

46 Phospates

47 Nucleosides and nucleotides

48 Alpha -amino -acids and peptides (reserved for peptides and a-amino-acids

whether or not the amino-acid possesses biological properties; thus a /3-amino-acid would be classified in the appropriate acid and amine classes)

49 Porphyrins and corrins

50 Antibiotics (a cross-reference to a structural class is always provided)

51 Steroids

52 Monoterpenes

53 Sesquiterpenes

54 Diterpenes

55 Sesterterpenes

56 Triterpenes

57 Tetraterpenes

58 Alkaloids

59 Miscellaneous natural products (a cross-reference to a structural class is

always provided)

60 Molecular complexes

61 Clathrates

62 Boron compounds

63 Silicon compounds

64 Phosphorus compounds

65 Arsenic compounds ^ 66 Antimony and bismuth compounds

67 Groups lA and IIA compounds (reserved for compounds containing covalently

bonded metals of groups lA and IIA)

68 Group III compounds

69 Germanium, tin, lead compounds

70 Tellurium compounds

71 Transition metal-C compounds

72 Metal 7r-complexes (open-chain)

73 Metal 7r-complexes (cyclopentadiene)

74 Metal 7r-complexes (arene)

75 Metal 7r-complexes (miscellaneous ring systems)

76 Metal complexes (ethylenediamine)

77 Metal complexes (acetylacetone)

78 Metal complexes (salicylic derivatives)

79 Metal complexes (thiourea)

80 Metal complexes (thiocarbamate or xanthate)

81 Metal complexes (carboxylic acid)

82 Metal complexes (amino-acid)

83 Metal complexes (nitrogen ligand)

58
84 Metal complexes (oxygen llgand)

85 Metal complexes (sulfur or selenium ligand)

86 Metal complexes (P, As, Sb ligand)

59
APPENDIX E

MINERAL GROUP AND SUBGROUP CODES

The mineral group and subgroup codes as defined by the JCPDS- -International

Centre for Diffraction Data are given below. For each mineral group with

subgroups, the subgroups are indented.

ADA Adamite

ADA Adamite

AND Andalusite

AEN Aenigmatite

RST Related structures

ALM Al urn ALN Alunite

ALN Alunite

BEU Beudantite

CRA Crandallite

DUS Dussertite

AMB Amblygonite

AMO Amorphous

NCR Noncrystalline

MTM Metamict

AMP Amphibole

GAM Orthoamphibole

AFM Fe-Mg-Mn

ACA Ca

ACN Ca-Na

ANA Na

RST Related structures

ANC Analcime

ANH Anhydrite

APA Apatite

APA Apatite

BRI Britholite

CES Cesanite

PYM Pyromorphite

VAN Vanadinite

RST Related structures

APO Apophyllite

RST Related structures

ARA Aragonite

RST Related structures

ART Arthur ite

ASS Arseniosiderite

AST Astrophyllite

AUT Autunite

AUT Autunite

URS Uranospinite

AXI Axinite

BAR Barite

BAS Bastnaesite

BAS Bastnaesite

PAR Parisite

SYN Synchysite

BEC Becquerelite

BEC Becquerelite

ecu Calciouranoite

MCU Metacalciouranoite

RST Related structures

BEN Benitoite

RST Related structures

BER Beryl

BET Betpakdalite

BIS Bischofite

BIX Bixbyite

BJA Bjarebyite

BOR Boracite

BOR Boracite

CON Congolite

D''A D'Ansite

HIL Hilgardite

PRH Parahilgardite

BOU Bournonite

BRA Bradleyite

BRK Brackebuschite

60
BRU Brucite

BRU Brucite

MLN Melonlte

BSM Bismutite

BUT Buttgenbachite

CAL Calcite

CAL Calcite

DOL Dolomite

RST Related strucutres

CAN Cancrinite

CAR Carnotite

CUR Curienite

RST Related structures

CCT Chalcanthite

CHC Chalcoalumite

CHL Chlorite

CDD Di/dioctahedral

CTD Tri/dioctahedral

CTT Tri/trioctaherdal

MLO Mixed- layer

CHP Chalcopyrite

CHP Chalcopyrite

STN Stannite

BUK Bukovite

RST Related structures

CLP Chlorophoenicite

CLP Chlorophoenicite

PHN Phoenicite

RST Related structures

CLV Calaverite

CNF Canfieldite

COL Columbite

AES Aeschynite

COL Columbite

IXI Ixiolite

STC Stibiocolumbite

COM Combeite

RST Related structures

COP Copiapite

COR Corundum

COR Corundum

ILM Ilmenite

CRD Cordierite

CRI Crichtonite

CRP Carpholite

CUB Cubanite

CYL Cylindrite

DAT Datolite

DES Descloizite

DIA Diaspore

DLF Delafossite

DUF Dufrenite

DUN Dundasite

EKA Ekanite

EPI Epidote

EPI Epidote

ZOI Zoisite

EPS Epsomite

ETT Ettringite

FAX Fairfieldite

FER Fergusonite

FLE Fleischerite

FLU Fluorite

FLU Fluorite

URN Uraninite

RST Related structures

FOR Fornacite

FSP Feldspar

ORT Orthoclase

PLC Plagioclase

PRC Paracelsian

RST Related structures

GAR Garnet

BRZ Berzeliite

CRL Cryolithionite

GAR Garnet

GOL Gold

RST Related structures

GYP Gypsum

61
HAL Halite

GAL Galena

HAL Halite

PER Periclase

RST Related structures

HEL Helvite

HEX Hexahydrite

HLT Halotrichite

HOG Hogbomite

HRZ Herzenbergite

HUM Humite

CHD Chondrodite

CLH Clinohumite

HUM Humite

LEU Leucophoenicite

NOR Norbergite

RST Related structures

IRN Iron

JAH Jahnsite

JOA Joaquinite

JOA Joaquinite

OJQ Orthojoaquinite

K-S Kaolinite- Serpentine

DI Dioctahedral

TRI Trioctahedral

MLR Mixed- layer

KIE Kieserite

LAN Lanthanite

LAZ Lazulite

LIL Lillianite

LIL Lillianite

RAM Ramdohrite

LUD Ludwigite

LUD Ludwigite

RST Related structures

MAR Marcasite

ASP Arsenopyrite

LOE Loellingite

MAR Marcasite

RST Related structures

MAT Matlockite

MCK Mckelveyite

MIC Mica

DI Dioctahedral

TRI Trioctahedral

MLO Mixed- layer

MIX Mixite

MLL Melilite

RST Related structures

MLT Melanterite

MOL Molybdenite

MON Monazite

CRO Crocoite

HUT Huttonite

MON Monazite

MTA Meta-autunite

MTA Meta-autunite

MTU Meta-uranospinite

MXL Mixed- layer

MLR Random

MLO Regular

NEP Nepheline

NIC Nickeline

RST Related structures

NOW Nowackiite

OLV Olivine

ARC Arcanite

CHR Chrysoberyl

OLV Olivine

SIN Sinhalite

TPH Triphylite

RST Related structures

OSU Osumilite

RST Related structures

OVE Overite

PEN Pentlandite

PHE Phenakite

PHF Phosphoferrite

PHM Pharmacosiderite

PHU Phosphuranylite

RST Related structures

PIC Picromerite

POL Polybasite

PRC Paracelsian

62
PRK Parker ite

PRV Perovskite

PRX Paravauxite

PSB Pseudobrookite

PUM Pumpellyite

PX2 Pyroxene

CPX Clinopyroxene

OPX Orthopyroxene

PXD Pyroxenoid

PX3 Dreierkette

PX4 Vlererkette

PX5 Funferkette

PX6 Secherkette

PX7 Siebenerkette

PXT Zwolferkette

PYA Pyrargyrite

PYC Pyrochlore

BTF Betafite

JIX Jixianite

MCR Mlcrolite

PYC Pyrochlore

STB Stibiconite

RST Related structures

PYR Pyrlte

CBT Cobaltite

PYR Pyrite

ULL Ullmannite

PYS Pyrosmalite

RST Related structures

QTZ Quartz

RET Retzian

REY Reyerite

RHB Rhabdophane

RSA Rosasite

RSA Rosasite

RST Related structures

RSL Roselite

RUT Rutile

RUT Rutile

DIR Dirutile

TRR Trirutlle

RST Related structures

SCA Scapolite

SCH Scheelite

SEI Seidozerite

RST Related structures

SEP Sepiollte

PAL Palygorskite

SEP Sepiolite

SJO Sjogrenite

COA Coalingite

HYD Hydro talc ite

PYA Pyroaurite

SJO Sjogrenite

STC Stichtite

RST Related structures

SME Smectite

DI Dioctahedral

TRI Trioctahedral

MLR Random mixed- layer

MLO Regular mixed- layer

SOD Sodalite

SOH Sohngeite

SOH Sohngeite

STT Stottite

RST Related structures

SPH Sphalerite

MIE Miersite

SPH Sphalerite

RST Related structures

SPL Spinel

LIN Linnaeite

SPI Spinel

RST Related structures

STB Stibnite

RST Related structures

STK Starkeyite

TAL Talc

DI Dioctaheral

TRI Trioctahedal,

MLR Mixed- layer

THO Thortveitite

TIL Tilasite

TOU Tourmaline

TPL Triplite

63
TRU Truscottite

TTD Tetradymite

ALE Aleksite

ARS Arsenic

HED Hedleyite

TEL Tellurium

TTD Tetradymite

JOS Joseite

TSU Tsumoite

WLK Wilkmanite

WOF Wolframite

WOH Wohlerite

TTH Tetrahedrite

GER Germanite

TTH Tetrahedrite

TUR Turquoise

TYC Tychite

URP Uranophane

VAL Valleriite

VIV Vivianite

RST Related structures

VRL Varulite

WTZ Wurtzite

lOD lodargyrite

MOI Moissanite

WTZ Wurtzite

ZNC Zlncite

RST Related structures

WYL Wyllieite

ZEO Zeolite

CHB Chabazite

ERI Erionite

HAR Harmotome

HEU Heulandite

MOR Mordenite

NAT Natrolite

UNC Unclassified

RST Related structures

VRS Variscite

PHS Phosphosiderite

VRS Variscite

WAR Wardite

WEE Weeks ite

ZIN Zinc

ZIP Zippeite

ZIR Zircon

XEN Xenotime

ZIR Zircon

64
Inorganic file:

APPENDIX F

EXAMPLES OF ENTRIES

5.797 4.803 7.514 112.68

P21/C 14A 4E 4.,330 4. 320

P21/a 14B 4E 4.,79A 4. 318

I A

Copper phosphide (l''2)

Cu P2

Cu P2

INOCAJ 17 283 1978 Odile, J. P., , Soled,, s. mP 12.00 \Pd P2\

Powder data only.

1.00: 0.00 0.00 1.00 / 0.00 -1.00 0. 00

4.803 5.797 7.514 112.68 90.00 90.

85E C

125.49

X P L

193.03

193.03

Castro, C.A. , Wold, A.

7.514

.00 0.00 0.00

193.03

4.803 5.797 90.00 112.68 90.00 1.5644 1.2070

86/04/18 JKS 86/04/18 10 85/12/26

40X

124007M1

124007M2

124007M3

124007M4

124007M5

124007M6

124007M7

124007M8

124007M9

124007MA

124007MB

124007MC

124007MD

124007ME

124007MK

6.297 6.464 6.565 74.14 61.58 61.26 X S N

.001 .001 .001 .01 .01 .01 15 BPl 1 1 2.690 2.670 205.72

PI 1 1 2.40A 2.671 330.89 205.72

I M mBOR

Cl-tyretsklte M 1 Calcium borate .hydroxo chloride ( 2^5+8, 2''l) N 2 Ca2 B5 08 ( H )2 CI G

B5 Cal.99 CI HI. 86 09.93 SrO.Ol E

KASTAL 7 165 1977 von Hodenberg, R. , Kuhn, R.

From nodules of the Boulby K mine, England. In rosette- like Cl

aggreggates . White. Powder data indexed. Chem. anal. Trimorphous C2

with hilgardite and parahilgardite

.

3 1.00: 0.00 -1.00 0.00 / 0.00 0.00 -1.00 / 1.00 0.00 0.00

6.297 6.464 6.565 74.14 61.58 61.26 205.72 31

6.464 6.565 6.297 118.42 118.74 74.14 .9846 .9592

86/04/18 JKS 86/04/18 1 10 85/12/26

127348A1

127348A2

127348A3

127348A4

127348A5

127348A6

127348A6

127348A7

127348A8

127348A9

127348AB

127348AB

127348AB

127348AC

127348AD

127348AE

127348AK

65
Organic file:

23.164 25.609 8.495

.010 .010 .006 50

Fdd2 43A 8 1.030 1.040

Fdd2 43A 8 1.05A 1.050 398.49

102810122003

Lithium acenaphthylene-di-ide bis(N,N,N' ,N' - tetramethyl-ethylenedia

mine)

C12 H8 -2 !2 ( C6 H16 N2 ) !2 ( Li + ) C24 H40 Li2 N4

JORCAI 134 139 1977 Rhine, W.E,

1.00: 1.00 0.00 0.00/0.00

8.495 12.336 13.491 83.78

23.164 25.609 8.495 90.00

77/12/13 84/03/13 86/04/18

, Davis, J.H., Stucky, G,

1.00 0.00/0.00 0.00

71.65 69.86 1259.82

90.00 90.00 .9045

10 85/12/26

X s T 50049301

B- 50049302

5039. 29 50049303

5039. 29 50049304

50049305

;hylenedia CI 50049306

2 50049306

50049307

50049308

50049309

.00 5004930C

26 5004930D

3317 5004930E

ACNYLI 5004930K

11.762 5.961

.002 .002

P21 4

P21 4

103.89

.01

1.169

1.171

19.363

.003

4

4 1 . 14A

1053

5alpha - Hydroxy -lObeta-selina- 1,4 (15) , 7- trien-6-one

Stemonolone

C15 H20 02

C15 H20 02

JCPRB4 937 1984 Phadnis , A.P

Acharya , K .

"Mp. 112-114deg.C. "Color: white,

plectranthoides (Desf . )

1.00: 0.00 0.00 1.00/0.00-1.00 0.00/1.00 0.00

5.961 11.762 19.363 103.89 90.00 90.00 1317.90

19.363 5.961 11.762 90.00 103.89 90.00 3.2483

85/03/02 85/03/02 86/04/18 10 85/12/26

22 B232.32

Patwardhan, S.A., Gupta, A

Tavale, S.S., Guru Row, T.: Source: Pogostemon

0.00

1.9732

X s T 553692M1

553692M2

1317. 90 553692M3

1317. 91 553692M4

553692M5

1 553692M6

2 553692M6

553692M7

553692M8

.S., CI 553692M9

N. 2 553692M9

CI 553692MB

2 553692MB

553692MC

35

UL

553692MD

553692ME

553692MK

66
N5S-n4A iREv. 2-ac) U.S. DEPT. OF COMM. BIBLIOGRAPHIC DATA

SHEET (See instructions)

1. PUBLICATION OR

REPORT NO.

NBS/TN-1229

2. Performinj Organ. Report No,

4. TITLE AND SUBTITLE

Crystal Data Version 1.0 Database Specifications

3. Publication Date November 1986

5. AUTH0R(S1

Judith k. Stallck and Alan D. Mlghell

S. PERFORMING ORGANIZATION (If joint or other Oian NBS, see instructions)

NATIONAL BUREAU OF STANDARDS

U.S. D^ARTMB^ OF COMMERCE

GAHHERSBURG, MD 20899

7. Contract/Grant No.

9. SPONSORING ORGANIZATION NAME AND COMPLETE ADDRESS (Street, City. State, ZIP)

Same as item §6.

t. Type of Report & Period Covered

Final

10. SUPPLEMENTARY NOTES

I I Document describes a computer program; SF-185, FlPS Software Summary, is attached.

11. ABSTRACT (A 200-word or less factual summary of most significant information. If document Includes a significant bibliography or literature survey, mention it here)

The NBS Crystal Data database is a file of crystallographlc and chemical data covering a broad spectrum of solid-state materials: inorganics, minerals, metals, intermetalllcs, organics, and ixaxganometallics . To be included in the database the unitcell parameters of a material must be known. With the aid of computer programs, the

data were evaluated by the Editors for reasonableness and self-consistency, and errors

or possible errors are noted. The data items have been formatted in a standard way tc

permit searches. Each entry in the database contains unit-cell data (initial cell,

convential Crystal Data cell, and reduced cell), space group or diffraction aspect,

formula units per cell, observed and calculated densities, literature reference,

chemical or mineral name, chemical formula, empirical formula, and an indication of

the extent to which the atomic positional parameters have been determined. Additional

information may include structure type, locality for minerals, crystal habit, color,

melting point, temperature of data collection, information on sub-, super-, or pseudocells, and an indication if cleavage, twinning, or powder data is included in

the original literature reference. In addition to identification of unkowns by

lattice-matching technqiues, the large size of the database along with the combination

of crystallographlc, chonlcal and physical information make this file a valuable

resource for all of solid-state science. Detailed format and content specifications

are given.

12. KEY WORDS fS/x to twelve entries; alphabetical order; capitalize only proper names; and separate key words by semicolons)

chemical formula; computer database; crystallographlc data; identification; inorganic

materials; intermetallies; minerals; NBS Crystal Data Center; organic materials;

organometallics; unit-cell dimensions

13. AVAILABILITY

[X] Unlimited

I

' For Official Distribution. Do Not Release to NTIS

[Xj Order From Superintendent of Documents, U.S. Government Printing Office. Washineton, D.C. 20402. g_ Order From National Technical Information Service (NTIS), Springfield, VA. 22161

14. NO, OF

PRINTED PAGES

72

15. Price

Printing Office; 1986 0-181-076 (40195) /M-DC SC4J-P3C



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