Materials Data on Ca3WO6 by Materials Project

Abstract

Ca3WO6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with two WO6 octahedra, corners with four equivalent CaO6 pentagonal pyramids, edges with two WO6 octahedra, and edges with four equivalent CaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Ca–O bond distances ranging from 2.31–2.48 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All W–O bond lengths are 1.97 Å. In the second W6+ site, W6+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent CaO6 pentagonal pyramids and edges with six equivalent CaO6 pentagonal pyramids. All W–O bond lengths are 1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ca2+ and one W6+ atom to form a mixture of distorted corner and edge-sharing OCa3W trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three equivalent Ca2+ and one W6+ atom.