Materials Data on Ca2RuO4 by Materials Project

Ca2RuO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.62 Å. Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ru–O bond distances ranging from 2.01–2.05 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 in a distorted see-saw-like geometry to three equivalent Ca2+ and one Ru4+ atom.