Materials Data on Ba2TiVS6 by Materials Project

Abstract

Ba2TiVS6 crystallizes in the trigonal P-3m1 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 three equivalent TiS6 octahedra, corners with three equivalent VS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, faces with three equivalent TiS6 octahedra, and faces with three equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Ba–S bond distances ranging from 3.41–3.50 Å. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent VS6 octahedra. All Ti–S bond lengths are 2.43 Å. 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 TiS6 octahedra. All V–S bond lengths are 2.38 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one V4+ atom.