Materials Data on Ca2TeWO6 by Materials Project

Abstract

Ca2WTeO6 is Ilmenite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.32–2.55 Å. W4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.88–2.02 Å. Te4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 2.34–2.86 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+, one W4+, and one Te4+ atom. In the second O2- site, O2- is bonded to two equivalent Ca2+, one W4+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa2TeW trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, one W4+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing OCa2TeW trigonal pyramids.