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DOE OSTI · 1749685

Materials Data on Ca5Ga3 by Materials Project

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Abstract

Ca5Ga3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a square co-planar geometry to four equivalent Ga atoms. All Ca–Ga bond lengths are 3.22 Å. In the second Ca site, Ca is bonded to five Ga atoms to form a mixture of distorted corner, edge, and face-sharing CaGa5 trigonal bipyramids. There are a spread of Ca–Ga bond distances ranging from 3.18–3.33 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to eight Ca and one Ga atom. The Ga–Ga bond length is 2.50 Å.

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36 MATERIALS SCIENCECa-GaCa5Ga3crystal structure

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2020-05-03. Materials Data on Ca5Ga3 by Materials Project. https://doi.org/10.17188/1749685

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