Materials Data on BaMoO3 by Materials Project

Abstract

BaMoO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m 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 BaO12 cuboctahedra, and faces with eight equivalent MoO6 octahedra. All Ba–O bond lengths are 2.93 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–O bond lengths are 2.07 Å. O2- is bonded to four equivalent Ba2+ and two equivalent Mo4+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.