Materials Data on Ca2CoWO6 by Materials Project

Abstract

Ca2CoWO6 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 2.34–2.81 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. All W–O bond lengths are 1.96 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There are a spread of Co–O bond distances ranging from 2.11–2.14 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 W6+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Co2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Co2+ atom to form distorted corner-sharing OCa2CoW tetrahedra.