Materials Data on Ba2NdTaO6 by Materials Project

Abstract

NdBa2TaO6 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 eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.30 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. All Nd–O bond lengths are 2.36 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 14–19°. 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 2-coordinate geometry to four equivalent Ba2+, one Nd3+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Ta5+ atom.