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DOE OSTI · 1686002

Materials Data on TiOs2 by Materials Project

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Abstract

TiOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti4+ is bonded in a 12-coordinate geometry to twelve Os2- atoms. There are a spread of Ti–Os bond distances ranging from 2.98–3.03 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six equivalent Ti4+ and six equivalent Os2- atoms to form a mixture of corner, edge, and face-sharing OsTi6Os6 cuboctahedra. All Os–Os bond lengths are 2.60 Å. In the second Os2- site, Os2- is bonded to six equivalent Ti4+ and six Os2- atoms to form a mixture of corner, edge, and face-sharing OsTi6Os6 cuboctahedra. There are two shorter (2.46 Å) and two longer (2.67 Å) Os–Os bond lengths.

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36 MATERIALS SCIENCEcrystal structureOs-TiTiOs2

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2020-05-02. Materials Data on TiOs2 by Materials Project. https://doi.org/10.17188/1686002

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