Materials Data on BaPrTaCoO6 by Materials Project

Abstract

BaPrCoTaO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.15 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–3.01 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of Ta–O bond distances ranging from 1.98–2.04 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–31°. There are a spread of Co–O bond distances ranging from 2.11–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Pr3+, one Ta5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, one Ta5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Pr3+, one Ta5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Pr3+, one Ta5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Pr3+, one Ta5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Pr3+, one Ta5+, and one Co2+ atom.