Materials Data on Ga2O3 by Materials Project

Abstract

Ga2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with seven equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.11 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with seven equivalent GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.86 Å) and one longer (1.89 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the second O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.