Materials Data on K2PS3 by Materials Project

Abstract

K2PS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.40 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.25–3.56 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.27–3.88 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.64 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.03–2.05 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one P4+ atom.