Materials Data on Ca2BiWO6 by Materials Project
Ca2WBiO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.04 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of W–O bond distances ranging from 1.96–2.06 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are four shorter (2.37 Å) and two longer (2.39 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one W5+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W5+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W5+, and one Bi3+ atom.