Concerning inorganic crystal structure types

Bergerhoff, G.; Berndt, M.; Brandenburg, Klaus; Degen, Thomas

doi:10.1107/s0108768198010969

Cited by 117 publications

(78 citation statements)

References 11 publications

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“…In 2003, Villars & Cenzual started their voluminous compendium in book form. Bergerhoff et al (1999) have introduced a simple procedure to compare pairs of isoconfigurational structures. The product of the differences of standardized atomic coordinates and the ratios of lattice constants results in the so-called Á value.…”

Section: Discussion and Outlookmentioning

confidence: 99%

“…Unfortunately, definition (ii) is not an explicit and constructive definition since the exact meaning of 'similar geometric interrelationships' is not specified (Parthé & Gelato, 1984, 1985Burzlaff & Malinovsky, 1997;Bergerhoff et al, 1999), and thus novel methods that combine different criteria needed to be introduced. According to Lima-de-Faria et al (1990), we use an a priori definition of geometric criteria for distinguishing structure families.…”

Section: Introductionmentioning

confidence: 99%

“…Since the existing theoretical approaches to the definition of structure types (Parthé & Gelato, 1984, 1985Burzlaff & Malinovsky, 1997;Bergerhoff et al, 1999) already pointed at the difficulties one encounters when trying to determine structure types automatically, methods needed to be developed in order to be able to assign crystal structures contained in the ICSD to their corresponding structure types. This problem is also discussed in the first volume of structure types by Villars & Cenzual (2004).…”

Section: Introductionmentioning

confidence: 99%

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The introduction of structure types into the Inorganic Crystal Structure Database ICSD

Allmann¹,

Hinek²

2007

Acta Crystallogr A Found Crystallogr

206

139

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Both the approach used and the progress made in the assignment of structure types to the crystal structures contained in the ICSD database are reported. Extending earlier work, an hierarchical set of criteria for the separation of isopointal structures into isoconfigurational structure types is used. It is shown how these criteria, which include the space group (number), Wyckoff sequence and Pearson symbol, c/a ratio, ranges, ANX formulae and, in certain cases, the necessary elements and forbidden elements, may be used to uniquely identify the representative structure types of the compounds contained in the ICSD database.

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Section: Discussion and Outlookmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

The introduction of structure types into the Inorganic Crystal Structure Database ICSD

Allmann¹,

Hinek²

2007

Acta Crystallogr A Found Crystallogr

206

139

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“…Structures of the Inorganic Crystal Structure Database (ICSD) [15], standardized structure types (TYPIX) [16] or alloys [17] with one or two Wyckoff positions are analyzed for T i values (Table 4) Lone electron pairs: The neighborhood of Tl + atoms in TlF with c/a = 1.14 of the same structure type is non-spherical with a lone electron pair. A different tetragonal distortion with c/a = 1.05 is found in the high pressure modification of GeP.…”

Section: D Lattice Complexes With Increased T I Valuesmentioning

confidence: 99%

Characteristic Lattice Complexes

Hauck¹,

Mika²

2005

Zeitschrift Für Physikalische Chemie

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Surface Structures / Phyllotaxis / Alloys / Organic Structures2D and 3D lattice complexes with increased self-coordination numbers T i , i = 1 − 3, of nearest, second and third neighbors were derived for characteristic Wyckoff sets with zero or one parameters. Structure types of adsorbed atoms in 2D or elements A in 3D and A x B y compounds are approximated to the list of lattice complexes. Covalent bonding or electronic effects of atoms like lone electron pairs or Jahn-Teller distortion give rise to deviations from lattice complexes. Homogeneous structures A x B y with identical A-A or B-B self-coordination numbers T 1 , T 2 , T 3 of nearest, next-nearest and third neighbors are selected for different systems like magnetic ordering with A = ⊕ and B = spin direction or crystals of organic molecules with different orientations.

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“…HÁ Á ÁO hydrogen bonds are illustrated with green lines. 0.1108 Å ; the measure of similarity (Á) (Bergerhoff et al, 1999) is a function of the differences in atomic positions (weighted by the multiplicities of the sites) and the ratios of the corresponding lattice parameters of the structures and amounts to 0.049.…”

Section: Figurementioning

confidence: 99%

Crystal structure of sodium dihydrogen arsenate

Ring¹,

Lindenthal²,

Weil³

et al. 2017

Acta Cryst E

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Single crystals of the title compound, Na(H 2 AsO 4 ), were obtained by partial neutralization of arsenic acid with sodium hydroxide in aqueous solution. The crystal structure of Na(H 2 AsO 4 ) is isotypic with the phosphate analogue and the asymmetric unit consists of two sodium cations and two tetrahedral H 2 AsO 4 À anions. Each of the sodium cations is surrounded by six O atoms of five H 2 AsO 4 À groups, defining distorted octahedral coordination spheres. In the extended structure, the sodium cations and dihydrogen arsenate anions are arranged in the form of layers lying parallel to (010). Strong hydrogen bonds [range of OÁ Á ÁO distances 2.500 (3)-2.643 (3) Å ] between adjacent H 2 AsO 4 À anions are observed within and perpendicular to the layers. The isotypic structure of Na(H 2 PO 4 ) is comparatively discussed. Chemical contextArsenic acid is triprotic and thus can form various salts, depending on the degree of deprotonation (H 2 AsO 4 À , HAsO 4 2À , AsO 4 3À ), the condensation grade of the anion (mono-, di-, tri-, polyarsenate, etc) and the amount of water incorporated in the crystal. With respect to sodium arsenates, numerous crystal structures have been determined so far, including arsenic in tetrahedral and/or in octahedral coordination by oxygen atoms. Arsenate structures with arsenic exclusively in tetrahedral coordination resemble those of the related phosphates and in some cases show isotypism with them (marked by an asterisk): Na 3.25 (AsO 4 )(OH) 0.25 (H 2 O) 12 *

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Concerning inorganic crystal structure types

Cited by 117 publications

References 11 publications

The introduction of structure types into the Inorganic Crystal Structure Database ICSD

The introduction of structure types into the Inorganic Crystal Structure Database ICSD

Characteristic Lattice Complexes

Crystal structure of sodium dihydrogen arsenate

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