Materials Data on CaW2O5 by Materials Project

Abstract

CaW2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.50 Å. There are two inequivalent W4+ sites. In the first W4+ site, W4+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.26 Å. In the second W4+ site, W4+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing WO5 trigonal bipyramids. There are a spread of W–O bond distances ranging from 1.89–2.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two W4+ atoms to form distorted corner-sharing OCa2W2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one W4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one W4+ atom.