Materials Data on Ag3SnP7 by Materials Project

Abstract

Ag3SnP7 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three P+0.71- atoms. There are two shorter (2.53 Å) and one longer (2.54 Å) Ag–P bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three P+0.71- atoms. There are a spread of Ag–P bond distances ranging from 2.52–2.60 Å. Sn2+ is bonded in a 3-coordinate geometry to three P+0.71- atoms. There are two shorter (2.64 Å) and one longer (2.68 Å) Sn–P bond lengths. There are four inequivalent P+0.71- sites. In the first P+0.71- site, P+0.71- is bonded to one Ag1+ and three P+0.71- atoms to form corner-sharing PAgP3 tetrahedra. There are two shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.71- site, P+0.71- is bonded to two Ag1+ and two P+0.71- atoms to form corner-sharing PAg2P2 tetrahedra. The P–P bond length is 2.20 Å. In the third P+0.71- site, P+0.71- is bonded to one Ag1+, one Sn2+, and two P+0.71- atoms to form corner-sharing PAgSnP2 tetrahedra. In the fourth P+0.71- site, P+0.71- is bonded to one Ag1+, one Sn2+, and two equivalent P+0.71- atoms to form distorted corner-sharing PAgSnP2 tetrahedra.