Materials Data on Ca2CuWO6 by Materials Project
Ca2WCuO6 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 2.36–2.75 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There is four shorter (1.95 Å) and two longer (1.96 Å) W–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Cu–O bond distances ranging from 2.02–2.18 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 Cu2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W6+, and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W6+, and one Cu2+ atom to form distorted corner-sharing OCa2CuW tetrahedra.