Materials Data on Ag2PS3 by Materials Project

Abstract

Ag2PS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 trigonal pyramids. There are a spread of Ag–S bond distances ranging from 2.57–2.74 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.54–2.86 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.50–2.76 Å. In the fourth Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.52–2.70 Å. In the fifth Ag1+ site, Ag1+ is bonded to four S2- atoms to form corner-sharing AgS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.53–2.65 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.53–2.72 Å. There are three 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 (2.06 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 a spread of P–S bond distances ranging from 2.04–2.06 Å. In the third 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 2.04–2.08 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two 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 to three Ag1+ and one P4+ atom to form distorted corner-sharing SAg3P tetrahedra. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ag1+ and one P4+ atom. In the fifth S2- site, S2- is bonded to three Ag1+ and one P4+ atom to form distorted corner-sharing SAg3P trigonal pyramids. In the sixth S2- site, S2- is bonded to three Ag1+ and one P4+ atom to form distorted corner-sharing SAg3P tetrahedra. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two Ag1+ and one P4+ atom.