Materials Data on Ca3WO6 by Materials Project
Ca3WO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There are a spread of Ca–O bond distances ranging from 2.29–2.36 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.78 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–40°. There is two shorter (1.95 Å) and four longer (1.97 Å) W–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one W6+ atom to form distorted corner-sharing OCa3W tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one W6+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one W6+ atom.