Materials Data on SnP7Au3 by Materials Project

Abstract

Au3SnP7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Au+0.33+ sites. In the first Au+0.33+ site, Au+0.33+ is bonded in a trigonal non-coplanar geometry to three P+0.71- atoms. There are a spread of Au–P bond distances ranging from 2.45–2.52 Å. In the second Au+0.33+ site, Au+0.33+ is bonded in a distorted trigonal non-coplanar geometry to three P+0.71- atoms. There are one shorter (2.48 Å) and two longer (2.49 Å) Au–P bond lengths. Sn4+ is bonded in a distorted T-shaped geometry to three P+0.71- atoms. There are two shorter (2.67 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 Au+0.33+, one Sn4+, and two equivalent P+0.71- atoms to form distorted corner-sharing PSnP2Au tetrahedra. Both P–P bond lengths are 2.22 Å. In the second P+0.71- site, P+0.71- is bonded to one Au+0.33+, one Sn4+, and two P+0.71- atoms to form corner-sharing PSnP2Au tetrahedra. Both P–P bond lengths are 2.21 Å. In the third P+0.71- site, P+0.71- is bonded to two Au+0.33+ and two P+0.71- atoms to form corner-sharing PP2Au2 tetrahedra. The P–P bond length is 2.23 Å. In the fourth P+0.71- site, P+0.71- is bonded to one Au+0.33+ and three P+0.71- atoms to form corner-sharing PP3Au tetrahedra.