Materials Data on TiGa2O5 by Materials Project

Abstract

Ga2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent GaO6 octahedra, and edges with six equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–43°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. Ga3+ is bonded to six O2- atoms to form distorted GaO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with three equivalent GaO6 octahedra, edges with three equivalent TiO6 octahedra, and edges with three equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of Ga–O bond distances ranging from 1.92–2.22 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to one Ti4+ and three equivalent Ga3+ atoms to form distorted OTiGa3 trigonal pyramids that share a cornercorner with one OTi2Ga2 tetrahedra, corners with three equivalent OTiGa3 trigonal pyramids, edges with two equivalent OTi2Ga2 tetrahedra, and edges with two equivalent OTiGa3 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Ga3+ atoms to form distorted OTi2Ga2 tetrahedra that share corners with two equivalent OTi2Ga2 tetrahedra, corners with two equivalent OTiGa3 trigonal pyramids, and edges with four equivalent OTiGa3 trigonal pyramids.