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DOE OSTI · 1685431

Materials Data on Ti5FeSn3 by Materials Project

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Abstract

Ti5FeSn3 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 to two equivalent Fe and five equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing TiFe2Sn5 pentagonal bipyramids. Both Ti–Fe bond lengths are 2.42 Å. There are a spread of Ti–Sn bond distances ranging from 2.88–3.03 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sn atoms. Both Ti–Ti bond lengths are 2.74 Å. All Ti–Sn bond lengths are 2.88 Å. Fe is bonded to six equivalent Ti atoms to form face-sharing FeTi6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Ti atoms.

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36 MATERIALS SCIENCEcrystal structureFe-Sn-TiTi5FeSn3

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2020-04-30. Materials Data on Ti5FeSn3 by Materials Project. https://doi.org/10.17188/1685431

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