Materials Data on Ga2O3 by Materials Project

Abstract

Ga2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted GaO4 tetrahedra that share corners with five GaO6 octahedra and an edgeedge with one GaO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Ga–O bond distances ranging from 1.77–2.13 Å. In the second Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.81–2.43 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form distorted corner-sharing GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.42 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Ga–O bond distances ranging from 1.82–2.03 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, a cornercorner with one GaO4 trigonal pyramid, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.19 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, a cornercorner with one GaO4 trigonal pyramid, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.13 Å. In the seventh Ga3+ site, Ga3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.75–1.93 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 trigonal pyramids that share corners with four GaO6 octahedra, corners with two equivalent GaO4 tetrahedra, and an edgeedge with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Ga–O bond distances ranging from 1.83–2.09 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with seven GaO4 tetrahedra and an edgeedge with one GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.32 Å. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.24 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four GaO6 octahedra and corners with two equivalent GaO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ga–O bond distances ranging from 1.79–1.98 Å. In the twelfth Ga3+ site, Ga3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Ga–O bond distances ranging from 1.72–1.94 Å. In the thirteenth Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.84–2.46 Å. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Ga–O bond distances ranging from 1.86–1.95 Å. In the fifteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Ga–O bond distances ranging from 1.84–1.92 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three GaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two 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 bent 120 degrees geometry to two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the eleventh O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Ga3+ atoms to form distorted corner-sharing OGa4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to four Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms.