Materials Data on Ca2SbWO6 by Materials Project

Abstract

Ca2WSbO6 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.82 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.91 Å. W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of W–O bond distances ranging from 1.96–2.13 Å. Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Sb–O bond distances ranging from 2.18–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W5+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W5+, and one Sb3+ atom. In the third O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form distorted OCa2Sb2 tetrahedra that share corners with two equivalent OCa2Sb2 tetrahedra and corners with two equivalent OCa2W2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two equivalent W5+ atoms to form distorted OCa2W2 trigonal pyramids that share corners with two equivalent OCa2Sb2 tetrahedra and corners with two equivalent OCa2W2 trigonal pyramids.