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DOE OSTI · 1191541

Materials Data on Ba(Cu2As)2 by Materials Project

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Abstract

Ba(Cu2As)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form edge-sharing BaAs6 octahedra. All Ba–As bond lengths are 3.30 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent As3- atoms. All Cu–As bond lengths are 2.49 Å. In the second Cu1+ site, Cu1+ is bonded in a 1-coordinate geometry to four equivalent As3- atoms. There are one shorter (2.46 Å) and three longer (2.79 Å) Cu–As bond lengths. As3- is bonded in a 10-coordinate geometry to three equivalent Ba2+ and seven Cu1+ atoms.

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36 MATERIALS SCIENCEAs-Ba-CuBa(Cu2As)2crystal structure

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2020-04-26. Materials Data on Ba(Cu2As)2 by Materials Project. https://doi.org/10.17188/1191541

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