Materials Data on Ca2MnRuO6 by Materials Project

Abstract

Ca2MnRuO6 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 2.35–2.69 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are two shorter (1.93 Å) and four longer (2.12 Å) Mn–O bond lengths. Ru6+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. There is four shorter (1.97 Å) and two longer (1.99 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mn2+, and one Ru6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mn2+, and one Ru6+ atom to form distorted corner-sharing OCa2MnRu tetrahedra.