Materials Data on HfPbS3 by Materials Project

Abstract

PbHfS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf4+ is bonded to six S2- atoms to form edge-sharing HfS6 octahedra. There are a spread of Hf–S bond distances ranging from 2.51–2.60 Å. Pb2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.73–3.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Hf4+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Hf4+ and three equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one Hf4+ and four equivalent Pb2+ atoms.