Materials Data on CaOsO3 by Materials Project

Abstract

CaOsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca2+ is bonded to twelve equivalent O2- atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent OsO6 octahedra. All Ca–O bond lengths are 2.79 Å. Os4+ is bonded to six equivalent O2- atoms to form OsO6 octahedra that share corners with six equivalent OsO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Os–O bond lengths are 1.98 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Os4+ atoms to form a mixture of distorted edge, corner, and face-sharing OCa4Os2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.