Materials Data on SnPS3 by Materials Project

Abstract

SnPS3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SnPS3 sheets oriented in the (0, 0, 1) direction. Sn2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.79–3.14 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.03 Å) and one longer (2.05 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Sn2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one P4+ atom.