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DOE OSTI · 1678047

Materials Data on CaAu3 by Materials Project

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Abstract

CaAu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted body-centered cubic geometry to fourteen Au atoms. There are eight shorter (3.01 Å) and six longer (3.47 Å) Ca–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded to four equivalent Ca and four equivalent Au atoms to form a mixture of distorted face, edge, and corner-sharing AuCa4Au4 tetrahedra. All Au–Au bond lengths are 3.01 Å. In the second Au site, Au is bonded in a 6-coordinate geometry to six equivalent Ca and eight equivalent Au atoms.

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36 MATERIALS SCIENCEAu-CaCaAu3crystal structure

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2020-05-03. Materials Data on CaAu3 by Materials Project. https://doi.org/10.17188/1678047

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