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DOE OSTI · 1726444

Materials Data on Ti5CuSb3 by Materials Project

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Abstract

Ti5CuSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sb atoms. Both Ti–Ti bond lengths are 2.75 Å. All Ti–Sb bond lengths are 2.90 Å. In the second Ti site, Ti is bonded to two equivalent Cu and five equivalent Sb atoms to form a mixture of distorted edge, corner, and face-sharing TiCu2Sb5 pentagonal bipyramids. Both Ti–Cu bond lengths are 2.60 Å. There are a spread of Ti–Sb bond distances ranging from 2.79–2.90 Å. Cu is bonded to six equivalent Ti atoms to form distorted face-sharing CuTi6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Ti atoms.

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36 MATERIALS SCIENCEcrystal structureCu-Sb-TiTi5CuSb3

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2020-05-05. Materials Data on Ti5CuSb3 by Materials Project. https://doi.org/10.17188/1726444

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