Report of the working group on crystal phase identifiers

被引：8

作者：

Brown, ID ^{[1
]}

Abrahams, SC

Berndt, M

Faber, J

Karen, VL

Motherwell, WDS

Villars, P

Westbrook, JD

McMahon, B

机构：

[1] McMaster Univ, Brockhouse Inst Mat Res, Hamilton, ON L8S 4M1, Canada

[2] So Oregon Univ, Dept Phys, Ashland, OR 97520 USA

[3] Crystal Impact, D-53002 Bonn, Germany

[4] Int Ctr Diffract Data, Newtown Sq, PA 19073 USA

[5] Natl Inst Stand & Technol, Gaithersburg, MD 20899 USA

[6] Inorgan Crystal Struct Database, Gaithersburg, MD 20899 USA

[7] Cambridge Crystallog Data Ctr, Cambridge CB2 1EZ, England

[8] Pauling File, Mat Phase Data Syst, CH-6354 Vitznau, Switzerland

[9] Rutgers State Univ, Dept Chem, Prot Databank, RCSB, Piscataway, NJ USA

[10] Int Union Crystallog, Chester CH1 2HU, Cheshire, England

来源：

ACTA CRYSTALLOGRAPHICA SECTION A | 2005年 / 61卷

关键词：

D O I：

10.1107/S010876730503179X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The proposed crystalline phase identifier consists of a number of components (layers) describing enough properties of the phase to allow a unique identification. These layers consist of the chemical formula, a flag indicating the state of matter, the space-group number and the Wyckoff sequence. They are defined in such a way that they can be incorporated into the IUPAC International Chemical Identifier (InChI) proposed by the International Union of Pure and Applied Chemistry (IUPAC).

引用

页码：575 / 580

页数：6

共 10 条

[1] PHASE-TRANSITION AT 434-K, INDEPENDENT STRAIN COUPLING IN 2ND TRANSITION AT 400-K, AND THERMAL EXPANSIVITY IN FERROELASTIC K2TEBR6 [J].

ABRAHAMS, SC ;

IHRINGER, J ;

MARSH, P ;

NASSAU, K .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :2082-2087

[2]

[Anonymous], 1974, STRUCTURE ELEMENTS

[3] STRUCTURE TIDY - A COMPUTER-PROGRAM TO STANDARDIZE CRYSTAL-STRUCTURE DATA [J].

GELATO, LM ;

PARTHE, E .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 1987, 20 (02) :139-143

[4] SOFT MODES AND ELASTIC STRAIN AT THE TETRAGONAL-TO-MONOCLINIC PHASE-TRANSITION IN ANTIFLUORITE AND RELATED STRUCTURE TYPES [J].

IHRINGER, J ;

ABRAHAMS, SC .

PHYSICAL REVIEW B, 1984, 30 (11) :6540-6548

[5] Report of a Subcommittee on the Nomenclature of n-Dimensional Crystallography.: II.: Symbols for arithmetic crystal classes, Bravais classes and space groups [J].

Janssen, T ;

Birman, JL ;

Dénoyer, F ;

Koptsik, VA ;

Verger-Gaugry, JL ;

Weigel, D ;

Yamamoto, A ;

Abrahams, SC ;

Kopsky, V .

ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2002, 58 :605-621

[6] THE BEST UNIT-CELL FOR MONOCLINIC STRUCTURES CONSISTENT WITH B-AXIS UNIQUE AND CELL CHOICE-1 OF INTERNATIONAL TABLES FOR CRYSTALLOGRAPHY (1983) [J].

PARTHE, E ;

GELATO, LM .

ACTA CRYSTALLOGRAPHICA SECTION A, 1985, 41 (MAR) :142-151

[7] THE STANDARDIZATION OF INORGANIC CRYSTAL-STRUCTURE DATA [J].

PARTHE, E ;

GELATO, LM .

ACTA CRYSTALLOGRAPHICA SECTION A, 1984, 40 (MAY) :169-183

[8] Structural phase transition nomenclature -: Report of an IUCr working group on phase transition nomenclature [J].

Tolédano, JC ;

Glazer, AM ;

Hahn, T ;

Parthé, E ;

Roth, RS ;

Berry, RS ;

Metselaar, R ;

Abrahams, SC .

ACTA CRYSTALLOGRAPHICA SECTION A, 1998, 54 :1028-1033

[9] Nomenclature of magnetic, incommensurate, composition-changed morphotropic, polytype, transient-structural and quasicrystalline phases undergoing phase transitions.: II.: Report of an IUCr Working Group on Phase Transition Nomenclature [J].

Tolédano, JC ;

Berry, RS ;

Brown, PJ ;

Glazer, AM ;

Metselaar, R ;

Pandey, D ;

Perez-Mato, JM ;

Roth, RS ;

Abrahams, SC .

ACTA CRYSTALLOGRAPHICA SECTION A, 2001, 57 :614-626

[10]

2005, INT TABLES CRYSTALLO, VA

← 1 →