Materials Data on Ga4Ge(PbS3)4 by Materials Project

Abstract

Pb4Ga4GeS12 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share a cornercorner with one GeS4 tetrahedra and corners with two equivalent GaS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.30 Å) Ga–S bond lengths. 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. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. All Ge–S bond lengths are 2.25 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to two equivalent Ga3+ and two equivalent Pb2+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to one Ga3+ and four equivalent Pb2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Ga3+, one Pb2+, and one Ge4+ atom.