Materials Data on CaLaMnRuO6 by Materials Project

Abstract

CaLaMnRuO6 crystallizes in the monoclinic Pc 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 2.35–2.84 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.82 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 29–34°. There are a spread of Mn–O bond distances ranging from 2.12–2.16 Å. Ru5+ 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 29–34°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, one La3+, one Mn2+, and one Ru5+ atom to form distorted corner-sharing OCaLaMnRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Mn2+, and one Ru5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, one Mn2+, and one Ru5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Mn2+, and one Ru5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Mn2+, and one Ru5+ atom. In the sixth O2- site, O2- is bonded to one Ca2+, one La3+, one Mn2+, and one Ru5+ atom to form distorted corner-sharing OCaLaMnRu tetrahedra.