Materials Data on CaRuO3 by Materials Project

Abstract

CaRuO3 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 RuO6 octahedra. All Ca–O bond lengths are 2.78 Å. Ru4+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.96 Å. O2- is bonded to four equivalent Ca2+ and two equivalent Ru4+ atoms to form a mixture of distorted corner, edge, and face-sharing OCa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.