Materials Data on Ba2LaTaO6 by Materials Project

Abstract

Ba2LaTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.11 Å. La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. All La–O bond lengths are 2.40 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent LaO6 octahedra. The corner-sharing octahedra tilt angles range from 17–22°. All Ta–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one La3+, and one Ta5+ atom.