Materials Data on BaLaNbCrO6 by Materials Project

Abstract

BaLaNbCrO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CrO6 octahedra. All Ba–O bond lengths are 2.86 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent CrO6 octahedra. All La–O bond lengths are 2.86 Å. Nb5+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.04 Å. Cr2+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent NbO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 2.01 Å. O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Nb5+, and one Cr2+ atom.