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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiGa2O5 by Materials Project

Ga2TiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. Ga3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.88–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OTiGa3 trigonal pyramids. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Ti4+ and two equivalent Ga3+ atoms to form distorted OTi2Ga2 trigonal pyramids that share corners with four OTi2Ga2 trigonal pyramids and edges with four equivalent OTiGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiGa2O5 by Materials Project

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.

36 MATERIALS SCIENCE↗