Materials Data on Ti2AlO4 by Materials Project
Ti2AlO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Ti–O bond lengths. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.96 Å) and two longer (2.04 Å) Ti–O bond lengths. Al3+ is bonded in a square co-planar geometry to four O2- atoms. All Al–O bond lengths are 1.85 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ti+2.50+ and one Al3+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Ti+2.50+ and one Al3+ atom.