Materials Data on Sb4Pb4S11 by Materials Project

Abstract

Pb4Sb4S11 crystallizes in the orthorhombic Pbam 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 2.85–3.51 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.47 Å. There are two inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ 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 2.45–2.87 Å. In the second Sb+3.50+ site, Sb+3.50+ 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 2.47–2.98 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb+3.50+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and four Sb+3.50+ atoms to form edge-sharing SSb4Pb square pyramids. In the third S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.50+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb+3.50+ atom. In the fifth S2- site, S2- is bonded in a distorted water-like geometry to two Pb2+ and two equivalent Sb+3.50+ atoms. In the sixth S2- site, S2- is bonded in a square co-planar geometry to four equivalent Pb2+ atoms.