Materials Data on Ca2SbWO6 by Materials Project

Abstract

Ca2WSbO6 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 2.32–2.97 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are two shorter (1.96 Å) and four longer (2.06 Å) W–O bond lengths. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are two shorter (2.29 Å) and four longer (2.31 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one W5+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+, one W5+, and one Sb3+ atom.