Materials Data on CuBi(PSe3)2 by Materials Project

Abstract

CuBi(PSe3)2 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of twelve CuBi(PSe3)2 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.38 Å. Bi1+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.93 Å) and three longer (3.04 Å) Bi–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.20 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.25 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Bi1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cu1+, one Bi1+, and one P5+ atom.