Materials Data on Ca2MgWO6 by Materials Project

Abstract

Ca2MgWO6 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 2.34–2.79 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are four shorter (2.10 Å) and two longer (2.12 Å) Mg–O bond lengths. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–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 Mg2+, and one W6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one W6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mg2+, and one W6+ atom to form distorted corner-sharing OCa2MgW tetrahedra.