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DOE OSTI · 1276023

Materials Data on HfOs2 by Materials Project

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Abstract

HfOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf4+ is bonded in a 12-coordinate geometry to twelve Os2- atoms. There are a spread of Hf–Os bond distances ranging from 3.05–3.07 Å. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six equivalent Hf4+ and six equivalent Os2- atoms to form a mixture of corner, edge, and face-sharing OsHf6Os6 cuboctahedra. All Os–Os bond lengths are 2.65 Å. In the second Os2- site, Os2- is bonded to six equivalent Hf4+ and six Os2- atoms to form a mixture of corner, edge, and face-sharing OsHf6Os6 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.71 Å) Os–Os bond lengths.

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36 MATERIALS SCIENCEcrystal structureHf-OsHfOs2

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2020-07-16. Materials Data on HfOs2 by Materials Project. https://doi.org/10.17188/1276023

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