Materials Data on BaVSe3 by Materials Project

Abstract

BaVSe3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Se2- atoms to form BaSe12 cuboctahedra that share corners with six equivalent BaSe12 cuboctahedra, corners with six equivalent VSe6 octahedra, faces with eight equivalent BaSe12 cuboctahedra, and faces with six equivalent VSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–26°. There are a spread of Ba–Se bond distances ranging from 3.47–3.67 Å. V4+ is bonded to six Se2- atoms to form distorted VSe6 octahedra that share corners with six equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with two equivalent VSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.34–2.77 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.