Materials Data on K3SbSe3 by Materials Project

Abstract

K3SbSe3 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 Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There are three shorter (3.31 Å) and three longer (3.50 Å) K–Se bond lengths. In the second K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of distorted corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are three shorter (3.33 Å) and three longer (3.48 Å) K–Se bond lengths. In the third K1+ site, K1+ is bonded to six equivalent Se2- atoms to form a mixture of corner, edge, and face-sharing KSe6 octahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are three shorter (3.57 Å) and three longer (3.67 Å) K–Se bond lengths. Sb3+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All Sb–Se bond lengths are 2.60 Å. Se2- is bonded to six K1+ and one Sb3+ atom to form a mixture of distorted corner, edge, and face-sharing SeK6Sb pentagonal bipyramids.