Materials Data on KPPbS4 by Materials Project

Abstract

KPbPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.38–3.70 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.47 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, three equivalent Pb2+, and one P5+ atom. In the second S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent K1+, one Pb2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Pb2+, and one P5+ atom.