Materials Data on K3AsS3 by Materials Project

Abstract

K3AsS3 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, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are three shorter (3.22 Å) and three longer (3.29 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 (3.17 Å) and three longer (3.33 Å) K–S bond lengths. In the third K1+ site, K1+ is bonded to six equivalent S2- atoms to form a mixture of edge, corner, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There are three shorter (3.43 Å) and three longer (3.62 Å) K–S bond lengths. As3+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All As–S bond lengths are 2.29 Å. S2- is bonded to six K1+ and one As3+ atom to form a mixture of distorted edge, corner, and face-sharing SK6As pentagonal bipyramids.