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DOE OSTI · 1202033

Materials Data on Ca5Zn3 by Materials Project

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Abstract

Ca5Zn3 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 Zn atoms. All Ca–Zn bond lengths are 3.16 Å. In the second Ca site, Ca is bonded to five Zn atoms to form a mixture of distorted edge, face, and corner-sharing CaZn5 trigonal bipyramids. There are a spread of Ca–Zn bond distances ranging from 3.22–3.33 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 8-coordinate geometry to eight equivalent Ca atoms. In the second Zn site, Zn is bonded in a 9-coordinate geometry to eight Ca and one Zn atom. The Zn–Zn bond length is 2.62 Å.

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36 MATERIALS SCIENCECa-ZnCa5Zn3crystal structure

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2020-07-18. Materials Data on Ca5Zn3 by Materials Project. https://doi.org/10.17188/1202033

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