Materials Data on Ga2PbSe4 by Materials Project

Abstract

PbGa2Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form a mixture of edge and corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.19–3.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.24 Å) and four longer (3.27 Å) Pb–Se bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are four shorter (3.25 Å) and four longer (3.28 Å) Pb–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Ga3+ and two Pb2+ atoms. In the second Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Ga3+ and two Pb2+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to two Ga3+ and two Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Ga3+ and two Pb2+ atoms.