Materials Data on BaLa3Mn4O12 by Materials Project

Abstract

BaLa3Mn4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share faces with eight MnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. La3+ is bonded in a 3-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.91 Å. There are two inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Mn–O bond distances ranging from 1.99–2.02 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Mn–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three equivalent La3+, and two equivalent Mn+3.25+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two equivalent La3+, and two Mn+3.25+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, three equivalent La3+, and two equivalent Mn+3.25+ atoms.