Materials Data on Ba2PrNbO6 by Materials Project

Abstract

Ba2PrNbO6 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 2.73–3.26 Å. Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. All Pr–O bond lengths are 2.38 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are two shorter (2.03 Å) and four longer (2.04 Å) Nb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Pr3+, and one Nb5+ atom.