Materials Data on CaCoWO6 by Materials Project
CaWCoO6 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 2.34–2.61 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 19–25°. There are a spread of W–O bond distances ranging from 1.90–2.00 Å. Co4+ 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 19–25°. There are a spread of Co–O bond distances ranging from 1.87–1.91 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one W6+, and one Co4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one W6+, and one Co4+ atom.