Materials Data on TiAl2O5 by Materials Project

Al2TiO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. Al3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Al–O bond distances ranging from 1.85–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OTiAl3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Al3+ atoms.