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DOE OSTI · 1204783

Materials Data on Ca5Au3 by Materials Project

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Abstract

Ca5Au3 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 Au atoms to form a mixture of distorted face, edge, and corner-sharing CaAu5 trigonal bipyramids. There are a spread of Ca–Au bond distances ranging from 3.07–3.31 Å. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to six Au atoms. There are four shorter (3.09 Å) and two longer (3.66 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Au site, Au is bonded in a 9-coordinate geometry to eight Ca atoms.

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36 MATERIALS SCIENCEAu-CaCa5Au3crystal structure

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2020-07-15. Materials Data on Ca5Au3 by Materials Project. https://doi.org/10.17188/1204783

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