Materials Data on CsPPbS4 by Materials Project

Abstract

CsPbPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.50–3.83 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.92–3.56 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Pb2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent Pb2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Pb2+, and one P5+ atom.