Materials Data on ZrPbS3 by Materials Project

Abstract

ZrPbS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr4+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.54–2.62 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.75–3.70 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Zr4+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr4+ and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Zr4+ and four equivalent Pb2+ atoms.