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DOE OSTI · 1275230

Materials Data on CuBi(PSe3)2 by Materials Project

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Abstract

CuBi(PSe3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two CuBi(PSe3)2 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded to six equivalent Se2- atoms to form CuSe6 octahedra that share edges with three equivalent BiSe6 octahedra. All Cu–Se bond lengths are 2.69 Å. Bi1+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share edges with three equivalent CuSe6 octahedra. All Bi–Se bond lengths are 2.99 Å. P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi1+, and one P5+ atom.

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36 MATERIALS SCIENCEBi-Cu-P-Secrystal structureCuBi(PSe3)2

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2020-07-24. Materials Data on CuBi(PSe3)2 by Materials Project. https://doi.org/10.17188/1275230

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