Materials Data on BaVS3 by Materials Project

Abstract

BaVS3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent 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 octahedral tilt angles are 18°. There are six shorter (3.37 Å) and six longer (3.49 Å) Ba–S bond lengths. V4+ is bonded to six equivalent 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. All V–S bond lengths are 2.38 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent V4+ atoms.