Materials Data on CaTaAlO5 by Materials Project

Abstract

CaAlTaO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.74 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two equivalent TaO6 octahedra and corners with four equivalent AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–O bond distances ranging from 1.98–2.02 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Ta5+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ta5+, and one Al3+ atom.