Materials Data on Cs3BiSe3 by Materials Project

Abstract

Cs3BiSe3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent Se2- atoms. There are three shorter (3.62 Å) and three longer (3.83 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–43°. There are three shorter (3.63 Å) and three longer (3.81 Å) Cs–Se bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing CsSe6 octahedra. The corner-sharing octahedra tilt angles range from 33–60°. There are three shorter (3.90 Å) and three longer (4.03 Å) Cs–Se bond lengths. Bi3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Bi–Se bond lengths are 2.70 Å. Se2- is bonded to six Cs1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing SeCs6Bi pentagonal bipyramids.