Materials Data on K2TeS3 by Materials Project

Abstract

K2TeS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of K–S bond distances ranging from 3.21–3.66 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 15–22°. There are a spread of K–S bond distances ranging from 3.20–3.35 Å. Te4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Te–S bond distances ranging from 2.37–2.39 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to three K1+ and one Te4+ atom. In the second S2- site, S2- is bonded to five K1+ and one Te4+ atom to form distorted SK5Te octahedra that share corners with four equivalent SK5Te octahedra, a cornercorner with one SK4Te trigonal bipyramid, edges with two equivalent SK5Te octahedra, and edges with five equivalent SK4Te trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–16°. In the third S2- site, S2- is bonded to four K1+ and one Te4+ atom to form distorted SK4Te trigonal bipyramids that share a cornercorner with one SK5Te octahedra, corners with four equivalent SK4Te trigonal bipyramids, and edges with five equivalent SK5Te octahedra. The corner-sharing octahedral tilt angles are 19°.