Materials Data on TaTiAlO6 by Materials Project
AlTiTaO6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with four equivalent AlO6 octahedra, an edgeedge with one TaO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent AlO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are four shorter (1.99 Å) and two longer (2.02 Å) Ta–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent TiO6 octahedra, corners with four equivalent TaO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one TaO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Al–O bond distances ranging from 1.92–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Al3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+, one Ta5+, and one Al3+ atom.