Materials Data on Ga2Pb2S5 by Materials Project

Abstract

Ga2Pb2S5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.26–2.34 Å. There are two inequivalent Pb2+ sites. In the first 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 2.85–3.66 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 2.93–3.68 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two Ga3+ and three Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ga3+ and four Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and three Pb2+ atoms. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a distorted single-bond geometry to one Ga3+ and four Pb2+ atoms.