Materials Data on Ga2O3 by Materials Project

Abstract

Ga2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (1.96 Å) and four longer (2.17 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing GaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (1.98 Å) and two longer (2.08 Å) Ga–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the second O2- site, O2- is bonded to four Ga3+ atoms to form corner-sharing OGa4 tetrahedra.