Materials Data on In2Si2Pb2O9 by Materials Project

Abstract

In2Pb2Si2O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.12–2.27 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent InO6 octahedra. There are a spread of In–O bond distances ranging from 2.11–2.29 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.57 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 2.31–2.86 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four InO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four InO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two In3+ and two equivalent Pb2+ atoms to form distorted corner-sharing OIn2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one In3+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two In3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one In3+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one In3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one In3+, two equivalent Pb2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two In3+ and one Si4+ atom.