Materials Data on Sb2Pb2S5 by Materials Project

Abstract

Pb2Sb2S5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.36 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.52 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.44–3.15 Å. In the second Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.87 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Pb2+ and four Sb3+ atoms to form SSb4Pb square pyramids that share corners with two equivalent SSb2Pb3 square pyramids and edges with three SSb4Pb square pyramids. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Pb2+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to three Pb2+ and two equivalent Sb3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Pb2+ and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SSb2Pb3 square pyramids.