Materials Data on Ca2MgReO6 by Materials Project

Abstract

Ca2MgReO6 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 2.34–2.72 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Re–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Re6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Re6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mg2+, and one Re6+ atom to form distorted corner-sharing OCa2MgRe tetrahedra.