Materials Data on Ba2LaTaO6 by Materials Project

Abstract

Ba2LaTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.28 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 17–23°. There are four shorter (2.40 Å) and two longer (2.41 Å) La–O bond lengths. 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 17–23°. All Ta–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three 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. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ba2+, one La3+, and one Ta5+ atom.