Materials Data on Sn(PS3)2 by Materials Project

Abstract

SnP2S6 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three SnP2S6 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in an octahedral geometry to six S2- atoms. All Sn–S bond lengths are 2.62 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three equivalent S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one P5+ atom.