Materials Data on K3SbS3 by Materials Project

Abstract

K3SbS3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of distorted edge, face, and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 35–41°. There are three shorter (3.19 Å) and three longer (3.35 Å) K–S bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. There are three shorter (3.18 Å) and three longer (3.37 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. All K–S bond lengths are 3.51 Å. 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 to six K1+ and one Sb3+ atom to form a mixture of distorted edge, face, and corner-sharing SK6Sb pentagonal bipyramids.