Materials Data on BaVSeS2 by Materials Project

Abstract

BaVSeS2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to four Se2- and eight S2- atoms to form BaSe4S8 cuboctahedra that share corners with six equivalent BaSe4S8 cuboctahedra, corners with six equivalent VSe2S4 octahedra, faces with eight BaSe4S8 cuboctahedra, and faces with six equivalent VSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 12–18°. All Ba–Se bond lengths are 3.47 Å. There are a spread of Ba–S bond distances ranging from 3.38–3.54 Å. In the second Ba2+ site, Ba2+ is bonded to four Se2- and eight S2- atoms to form BaSe4S8 cuboctahedra that share corners with six equivalent BaSe4S8 cuboctahedra, corners with six equivalent VSe2S4 octahedra, faces with eight BaSe4S8 cuboctahedra, and faces with six equivalent VSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Ba–Se bond distances ranging from 3.42–3.51 Å. There are a spread of Ba–S bond distances ranging from 3.49–3.52 Å. V4+ is bonded to two Se2- and four S2- atoms to form VSe2S4 octahedra that share corners with six BaSe4S8 cuboctahedra, faces with six BaSe4S8 cuboctahedra, and faces with two equivalent VSe2S4 octahedra. There are one shorter (2.61 Å) and one longer (2.62 Å) V–Se bond lengths. There are three shorter (2.34 Å) and one longer (2.38 Å) V–S bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to four Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms.