Materials Data on Ca2TiRuO6 by Materials Project
Ca2TiRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.35–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Ru–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ti4+, and one Ru4+ atom to form distorted corner-sharing OCa2TiRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ru4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ru4+ atom.