Materials Data on SnPSe3 by Materials Project

Abstract

SnPSe3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted square pyramidal geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.91–3.21 Å. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.90–3.17 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.21 Å) and one longer (2.23 Å) P–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Sn2+ and one P4+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Sn2+ and one P4+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Sn2+ and one P4+ atom.