Materials Data on BaVS3 by Materials Project

Abstract

BaVS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve S2- atoms to form BaS12 cuboctahedra that share corners with six equivalent BaS12 cuboctahedra, corners with six equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–24°. There are a spread of Ba–S bond distances ranging from 3.38–3.50 Å. V4+ is bonded to six S2- atoms to form VS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. There are a spread of V–S bond distances ranging from 2.25–2.54 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.