Materials Data on CaThNb2O8 by Materials Project

Abstract

CaThNb2O8 crystallizes in the monoclinic C2 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 2.43–2.52 Å. Th4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.39–2.48 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a distorted tetrahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.54 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.88–2.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Th4+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Th4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Th4+, and one Nb5+ atom.