Materials Data on BaV2O6 by Materials Project

Abstract

BaV2O6 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with eight VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.35 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and edges with two equivalent BaO12 cuboctahedra. There is two shorter (1.68 Å) and two longer (1.83 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two VO4 tetrahedra and an edgeedge with one BaO12 cuboctahedra. There are a spread of V–O bond distances ranging from 1.67–1.82 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom.