Materials Data on Ag7P3S11 by Materials Project

Abstract

Ag7P3S11 is Chalcostibite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent Ag1+ sites. In the first 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 2.57–3.16 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share corners with four PS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.56–2.69 Å. In the third 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 2.55–3.16 Å. In the fourth 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 2.48–3.22 Å. In the fifth 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 2.55–2.72 Å. In the sixth Ag1+ site, Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with four PS4 tetrahedra. There are a spread of Ag–S bond distances ranging from 2.57–2.63 Å. In the seventh 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 2.56–3.22 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one AgS4 tetrahedra, a cornercorner with one PS4 tetrahedra, and a cornercorner with one AgS4 trigonal pyramid. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three equivalent AgS4 tetrahedra and a cornercorner with one AgS4 trigonal pyramid. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and corners with two equivalent AgS4 trigonal pyramids. There are a spread of P–S bond distances ranging from 2.01–2.17 Å. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one P5+ atom. In the second S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Ag1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ag1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to four Ag1+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to three Ag1+ and one P5+ atom. In the tenth S2- site, S2- is bonded to three Ag1+ and one P5+ atom to form corner-sharing SAg3P tetrahedra. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Ag1+ and one P5+ atom.