Materials Data on Ag2PS3 by Materials Project

Abstract

Ag2PS3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.52–3.22 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–3.18 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Ag–S bond distances ranging from 2.58–3.40 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ag–S bond distances ranging from 2.66–3.15 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 2.04–2.07 Å. In the second 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 2.02–2.08 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ag1+ and one P4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one P4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one P4+ atom.