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DOE OSTI · 1189128

Materials Data on Ca3Au4 by Materials Project

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Abstract

Ca3Au4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine Au atoms. There are a spread of Ca–Au bond distances ranging from 2.98–3.42 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra. In the second Au site, Au is bonded in a 10-coordinate geometry to seven equivalent Ca and three equivalent Au atoms. There are one shorter (2.99 Å) and two longer (3.07 Å) Au–Au bond lengths. In the third Au site, Au is bonded to six equivalent Ca atoms to form distorted face-sharing AuCa6 octahedra.

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36 MATERIALS SCIENCEAu-CaCa3Au4crystal structure

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2020-07-15. Materials Data on Ca3Au4 by Materials Project. https://doi.org/10.17188/1189128

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