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DOE OSTI · 1740498

Materials Data on TaOs3 by Materials Project

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Abstract

TaOs3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta5+ is bonded in a 6-coordinate geometry to six equivalent Os+1.67- atoms. All Ta–Os bond lengths are 2.89 Å. There are two inequivalent Os+1.67- sites. In the first Os+1.67- site, Os+1.67- is bonded to twelve Os+1.67- atoms to form a mixture of corner, edge, and face-sharing OsOs12 cuboctahedra. There are six shorter (2.68 Å) and six longer (2.79 Å) Os–Os bond lengths. In the second Os+1.67- site, Os+1.67- is bonded to three equivalent Ta5+ and nine Os+1.67- atoms to form distorted OsTa3Os9 cuboctahedra that share corners with eighteen equivalent OsTa3Os9 cuboctahedra, edges with twelve OsOs12 cuboctahedra, and faces with fourteen OsOs12 cuboctahedra. All Os–Os bond lengths are 2.79 Å.

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36 MATERIALS SCIENCEcrystal structureOs-TaTaOs3

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2020-05-04. Materials Data on TaOs3 by Materials Project. https://doi.org/10.17188/1740498

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