Materials Data on InGaSnO5 by Materials Project

Abstract

InGaSnO5 crystallizes in the monoclinic P2/m 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 two equivalent SnO6 octahedra, corners with five GaO4 tetrahedra, and edges with four InO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of In–O bond distances ranging from 2.11–2.31 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with three GaO4 tetrahedra, and edges with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of In–O bond distances ranging from 2.11–2.30 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three InO6 octahedra, corners with four SnO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with five InO6 octahedra, and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent InO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.02 Å) and four longer (2.14 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with four equivalent GaO4 tetrahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.10 Å) and two longer (2.15 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four equivalent InO6 octahedra, corners with two equivalent GaO4 tetrahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Sn–O bond distances ranging from 2.04–2.14 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one In3+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded to three In3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OIn3Ga tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded to three In3+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OIn3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two equivalent Sn4+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ga3+ and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one In3+ and two equivalent Ga3+ atoms.