DOE OSTI2020
PbGa2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.84 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.79 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ga3+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ga3+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ga3+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ga3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one Pb2+ atom.