Materials Data on SnPSe3 by Materials Project

Abstract

SnPSe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn2+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.77–3.40 Å. P4+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.23 Å) and one longer (2.32 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Se2- atom. The Se–Se bond length is 2.37 Å. In the second Se2- site, Se2- is bonded in a distorted water-like geometry to three equivalent Sn2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sn2+, one P4+, and one Se2- atom.