Materials Data on CsBiSe2 by Materials Project

Abstract

CsBiSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Cs1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are three shorter (3.47 Å) and one longer (3.48 Å) Cs–Se bond lengths. Bi3+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are three shorter (2.97 Å) and three longer (3.05 Å) Bi–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Cs1+ and three equivalent Bi3+ atoms to form SeCs3Bi3 octahedra that share corners with six equivalent SeCsBi3 trigonal pyramids, edges with six equivalent SeCs3Bi3 octahedra, and edges with three equivalent SeCsBi3 trigonal pyramids. In the second Se2- site, Se2- is bonded to one Cs1+ and three equivalent Bi3+ atoms to form distorted SeCsBi3 trigonal pyramids that share corners with six equivalent SeCs3Bi3 octahedra, corners with six equivalent SeCsBi3 trigonal pyramids, and edges with three equivalent SeCs3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 2–47°.