Materials Data on CaVBiO6 by Materials Project

Abstract

CaVBiO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent BiO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.69–1.83 Å. Bi5+ is bonded to six O2- atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent VO4 tetrahedra and edges with two equivalent BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.24 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one V5+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Bi5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ca2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one V5+ atom.