Materials Data on TiGa2O5 by Materials Project

Abstract

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.