Abstract
Tin(IV) trioxidotellurate(IV), SnTe3O8, is a member of the isotypic M IVTeIV 3O8 (M = Ti, Zr, Hf, Sn) series crystallizing with eight formula units per unit cell in space group Ia . In comparison with the previous crystal structure model of SnTe3O8 based on powder X-ray diffraction data [Meunier & Galy (1971 ▸). Acta Cryst. B27, 602-608], the current model based on single-crystal X-ray data is improved in terms of precision and accuracy. Nearly regular [SnO6] octa-hedra (Sn site symmetry ..) are situated in the voids of an oxidotellurate(IV) framework built up by corner-sharing [TeO4] bis-phenoids (Te site symmetry 2..). A qu-anti-tative structural comparison revealed a very high degree of similarity for the structures with M = Ti, Zr, Sn in the M IVTe3O8 series.
Highlights
The crystal chemistry of oxidotellurates(IV) is dominated by the presence of the 5s2 electron lone pair that, in the majority of cases, is stereochemically active, enabling one-sided coordination spheres around the TeIV atom (Christy et al, 2016)
The crystal structure of the isotypic series MIVTe3O8 was originally determined for M = Ti from a single crystal in space group Ia3 using photographic Weissenberg X-ray data, whereas for M = Sn, Zr and Hf, the crystal structures were refined from powder X-ray data (Meunier & Galy, 1971)
The position of the electron lone pair was calculated with the LPLoc software (Hamani et al, 2020), with resulting fractional coordinates of x = 0.28655, y = 0, z = 1/4
Summary
The crystal chemistry of oxidotellurates(IV) is dominated by the presence of the 5s2 electron lone pair that, in the majority of cases, is stereochemically active, enabling one-sided coordination spheres around the TeIV atom (Christy et al, 2016) This peculiar building block often results in compounds with non-centrosymmetric structures or structures with polar directions exhibiting interesting physical properties (Ra et al, 2003; Kim et al, 2014). Single-crystal growth of oxidotellurates(IV) can be accomplished through various crystallization methods including, for example, experiments under hydrothermal conditions (Weil et al, 2018), cooling from the melt (Stoger et al, 2009), from salt melts as fluxing agents (Weil, 2019), or from chemical vapor transport reactions (Missen et al, 2020). Method of choice for crystal growth of SnTe3O8 for which a more precise and accurate structure refinement appeared to be desirable
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