Materials Data on RbPPbS4 by Materials Project

Abstract

RbPbPS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.46–3.91 Å. Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.96–3.36 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Pb2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Pb2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Pb2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Pb2+, and one P5+ atom.