Materials Data on BaWO3 by Materials Project

Abstract

BaWO3 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 WO6 octahedra. All Ba–O bond lengths are 2.94 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 2.08 Å. O2- is bonded to four equivalent Ba2+ and two equivalent W4+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4W2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.