Materials Data on K2S5 by Materials Project

Abstract

K2S5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.23–3.58 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S+0.40- atoms. There are a spread of K–S bond distances ranging from 3.23–3.68 Å. There are five inequivalent S+0.40- sites. In the first S+0.40- site, S+0.40- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one S+0.40- atom. The S–S bond length is 2.02 Å. In the second S+0.40- site, S+0.40- is bonded in a distorted trigonal non-coplanar geometry to three S+0.40- atoms. There are one shorter (2.03 Å) and one longer (2.42 Å) S–S bond lengths. In the third S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to four K1+ and one S+0.40- atom. The S–S bond length is 2.02 Å. In the fourth S+0.40- site, S+0.40- is bonded to five K1+ and one S+0.40- atom to form a mixture of distorted edge and corner-sharing SK5S octahedra. The corner-sharing octahedra tilt angles range from 2–45°. In the fifth S+0.40- site, S+0.40- is bonded in a 5-coordinate geometry to three K1+ and two S+0.40- atoms.