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DOE OSTI · 1689095

Materials Data on CuAu4 by Materials Project

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Abstract

Au4Cu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Au+0.25- sites. In the first Au+0.25- site, Au+0.25- is bonded in a 12-coordinate geometry to three equivalent Au+0.25- and three equivalent Cu1+ atoms. All Au–Au bond lengths are 2.97 Å. All Au–Cu bond lengths are 2.68 Å. In the second Au+0.25- site, Au+0.25- is bonded to twelve Au+0.25- atoms to form a mixture of corner, edge, and face-sharing AuAu12 cuboctahedra. There are six shorter (2.93 Å) and three longer (2.95 Å) Au–Au bond lengths. Cu1+ is bonded in a distorted hexagonal planar geometry to six equivalent Au+0.25- atoms.

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36 MATERIALS SCIENCEAu-Cucrystal structureCuAu4

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2020-05-03. Materials Data on CuAu4 by Materials Project. https://doi.org/10.17188/1689095

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