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DOE OSTI · 1740422

Materials Data on Ti5Sn3Au by Materials Project

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Abstract

Ti5AuSn3 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 7-coordinate geometry to two equivalent Au and five equivalent Sn atoms. Both Ti–Au bond lengths are 2.74 Å. There are a spread of Ti–Sn bond distances ranging from 2.80–2.95 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.83 Å. All Ti–Sn bond lengths are 2.95 Å. Au is bonded to six equivalent Ti atoms to form distorted face-sharing AuTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

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36 MATERIALS SCIENCEAu-Sn-Ticrystal structureTi5Sn3Au

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2020-04-29. Materials Data on Ti5Sn3Au by Materials Project. https://doi.org/10.17188/1740422

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