Materials Data on Ga10GePb3O20 by Materials Project
Pb3GeGa10O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two equivalent GeO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.10 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with two equivalent PbO6 octahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–76°. 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 GaO4 tetrahedra that share a cornercorner with one PbO6 octahedra, a cornercorner with one GeO6 octahedra, corners with two equivalent GaO6 octahedra, and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–63°. There is three shorter (1.86 Å) and one longer (1.89 Å) Ga–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with twelve GaO4 tetrahedra. There are two shorter (2.54 Å) and four longer (2.76 Å) Pb–O bond lengths. 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 2.38–2.89 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Ge–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ga3+, one Pb2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OGa2GePb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Pb2+ atom.