Materials Data on Ga3O5 by Materials Project

Abstract

Ga3O5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is one shorter (1.83 Å) and three longer (1.87 Å) Ga–O bond length. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with eight GaO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are four shorter (1.98 Å) and two longer (2.03 Å) Ga–O bond lengths. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four equivalent GaO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.86 Å) and two longer (1.87 Å) Ga–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the second O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the third O site, O is bonded in a trigonal planar geometry to three Ga atoms. In the fourth O site, O is bonded in a water-like geometry to two Ga atoms.