Materials Data on Ta3Al4O14 by Materials Project

Abstract

Ta3Al4O14 is Hydrophilite-derived structured and crystallizes in the trigonal P3 space group. The structure is three-dimensional. Ta is bonded to six O atoms to form TaO6 octahedra that share corners with eight AlO6 octahedra and edges with two equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Ta–O bond distances ranging from 1.93–2.10 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with three equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Ta and one Al atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ta and two Al atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ta and two equivalent Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Ta atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Al atoms.