Materials Data on CaTe3O8 by Materials Project

Abstract

CaTe3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.61 Å. There are two inequivalent Te+4.67+ sites. In the first Te+4.67+ site, Te+4.67+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.00 Å. In the second Te+4.67+ site, Te+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.94–2.39 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent Te+4.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Te+4.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Te+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Te+4.67+ atoms.