Recent developments in the Inorganic Crystal Structure Database: theoretical crystal structure data and related features

Abstract

The Inorganic Crystal Structure Database (ICSD) is the world's largest database of fully evaluated and published crystal structure data, mostly obtained from experimental results. However, the purely experimental approach is no longer the only route to discover new compounds and structures. In the past few decades, numerous computational methods for simulating and predicting structures of inorganic solids have emerged, creating large numbers of theoretical crystal data. In order to take account of these new developments the scope of the ICSD was extended in 2017 to include theoretical structures which are published in peer-reviewed journals. Each theoretical structure has been carefully evaluated, and the resulting CIF has been extended and standardized. Furthermore, a first classification of theoretical data in the ICSD is presented, including additional categories used for comparison of experimental and theoretical information.

A new theoretical model for hexagonal ice, Ih(d), from first principles investigations

“…with no symmetry at all) [13-21, 25, 26]. In this study, we endeavor to obtain a theoretical model that would fit the high-symmetry space group P6 3 /mmc, for which we have used the experimental data from the Inorganic Crystal Structure Database (ICSD) [27,28] as a starting point.…”

The crystal structure of a new CdTe2O5polymorph, isotypic with ∊-CaTe2O5

“…Even though single crystals of CdTe 2 O 5 have been grown for decades this way, a satisfactory structure model for this phase had never been published so far, and only lattice parameters of a sub-cell were given (Redman et al, 1970). Other phases in the Cd-Te-O system that are compiled in the Inorganic Crystal Structure Database (ICSD; Zagorac et al, 2019) include two polymorphs of CdTe IV O 3 (Krä mer & Brandt, 1985;Poupon et al, 2017), two polymorphs of Cd 3 Te VI O 6 (Burckhardt et al, 1982;Weil & Veyer, 2018) and the mixed Te IV/VI -compounds Cd 2 Te 2 O 7 and Cd 2 Te 3 O 9 (Weil, 2004).…”

Crystal structure of (1,4-diphenyl-4H-1,2,4-triazol-3-yl)phenylamine difluorophosphate, and a survey of the difluorophosphate anion (PO2F2 −)

“…Selected geometric parameters (Å , ). Zagorac et al, 2019) and the CSD for the difluorophosphate anion or the PO 2 F 2 entity revealed the crystal structures of twelve inorganic and 30 metal-organic or organic compounds (Table 3). For a statistical analysis of bond lengths and angles within a PO 2 F 2 tetrahedron, only ordered PO 2 F 2 groups were considered.…”