Materials Data on Ca3NbO6 by Materials Project

Abstract

Ca3NbO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–3.06 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Ca–O bond distances ranging from 2.30–2.35 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 2.01–2.04 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Ca and one Nb atom to form distorted corner-sharing OCa3Nb tetrahedra. In the second O site, O is bonded in a 4-coordinate geometry to four Ca and one Nb atom. In the third O site, O is bonded in a 5-coordinate geometry to four Ca and one Nb atom.