Materials Data on CaRuO3 by Materials Project
CaRuO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.71 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Ru–O bond distances ranging from 2.01–2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Ru4+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Ru4+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra.