Materials Data on LaCe2Mn3O9 by Materials Project

Abstract

Ce2LaMn3O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ce+3.50+ is bonded to twelve O2- atoms to form CeO12 cuboctahedra that share corners with five equivalent LaO12 cuboctahedra, corners with seven equivalent CeO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.74–2.79 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten equivalent CeO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent CeO12 cuboctahedra, and faces with eight MnO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. There are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with four equivalent CeO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent CeO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–O bond lengths are 1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce+3.50+, two equivalent La3+, and two Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ce+3.50+ and two equivalent Mn+2.67+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to three equivalent Ce+3.50+, one La3+, and two equivalent Mn+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ce+3.50+, two equivalent La3+, and two equivalent Mn+2.67+ atoms.