Materials Data on BaTaS3 by Materials Project

Abstract

BaTaS3 crystallizes in the orthorhombic Cmcm 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 TaS6 octahedra, faces with eight equivalent BaS12 cuboctahedra, and faces with six equivalent TaS6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Ba–S bond distances ranging from 3.47–3.49 Å. Ta4+ is bonded to six S2- atoms to form TaS6 octahedra that share corners with six equivalent BaS12 cuboctahedra, faces with six equivalent BaS12 cuboctahedra, and faces with two equivalent TaS6 octahedra. There are two shorter (2.49 Å) and four longer (2.50 Å) Ta–S bond lengths. 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 Ta4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Ta4+ atoms.