Materials Data on Rb2PS3 by Materials Project

Abstract

Rb2PS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.39–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.44–3.89 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.33–3.62 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 one shorter (2.03 Å) and two longer (2.04 Å) P–S bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to five Rb1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Rb1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to five Rb1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five Rb1+ and one P4+ atom.