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DOE OSTI · 1654354

Materials Data on Ca5Sn3 by Materials Project

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Abstract

Ca5Sn3 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 to five Sn atoms to form a mixture of distorted edge, corner, and face-sharing CaSn5 trigonal bipyramids. There are a spread of Ca–Sn bond distances ranging from 3.20–3.44 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four equivalent Sn atoms. All Ca–Sn bond lengths are 3.21 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.89 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Ca atoms.

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36 MATERIALS SCIENCECa-SnCa5Sn3crystal structure

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2020-07-15. Materials Data on Ca5Sn3 by Materials Project. https://doi.org/10.17188/1654354

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