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DOE OSTI · 1205047

Materials Data on Ti5Ga4 by Materials Project

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Abstract

Ti5Ga4 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 Ga atoms. Both Ti–Ti bond lengths are 2.71 Å. All Ti–Ga bond lengths are 2.82 Å. In the second Ti site, Ti is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Ti–Ga bond distances ranging from 2.64–2.80 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to six equivalent Ti atoms to form distorted face-sharing GaTi6 octahedra. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Ti atoms.

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36 MATERIALS SCIENCEcrystal structureGa-TiTi5Ga4

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2020-07-14. Materials Data on Ti5Ga4 by Materials Project. https://doi.org/10.17188/1205047

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