Materials Data on BaPr2Mn3O9 by Materials Project

Abstract

BaPr2Mn3O9 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 twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.25 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.53 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.82 Å. There are four inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There is four shorter (1.98 Å) and two longer (1.99 Å) Mn–O bond length. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Mn–O bond distances ranging from 1.99–2.04 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. All Mn–O bond lengths are 1.99 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–27°. There are a spread of Mn–O bond distances ranging from 1.98–2.03 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, three equivalent Pr3+, and two Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Pr3+, and two Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two equivalent Pr3+, and two Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Pr3+, and two Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Pr3+, and two Mn+3.33+ atoms.