Materials Data on Ba3Ta2Ti6O21 by Materials Project

Abstract

Ba3Ti6Ta2O21 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.17 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent TaO6 octahedra, corners with three equivalent TiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of Ti–O bond distances ranging from 1.86–2.05 Å. Ta is bonded to six equivalent O atoms to form TaO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 40°. All Ta–O bond lengths are 2.00 Å. There are three inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Ba and three equivalent Ti atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Ti, and one Ta atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Ti atoms.