Materials Data on Cs3SbS3 by Materials Project

Abstract

Cs3SbS3 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 to six equivalent S2- atoms to form a mixture of distorted corner, edge, and face-sharing CsS6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are three shorter (3.50 Å) and three longer (3.64 Å) Cs–S bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.49 Å) and three longer (3.71 Å) Cs–S bond lengths. In the third Cs1+ site, Cs1+ is bonded to six equivalent S2- atoms to form a mixture of corner, edge, and face-sharing CsS6 octahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are three shorter (3.84 Å) and three longer (3.99 Å) Cs–S bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All Sb–S bond lengths are 2.46 Å. S2- is bonded in a 7-coordinate geometry to six Cs1+ and one Sb3+ atom.