Materials Data on BaVSe2S by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1677283· OSTI ID:1677283

BaVSe2S 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 eight Se2- and four S2- atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent BaSe8S4 cuboctahedra, corners with six equivalent VSe4S2 octahedra, faces with eight BaSe8S4 cuboctahedra, and faces with six equivalent VSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Ba–Se bond distances ranging from 3.44–3.59 Å. There are two shorter (3.65 Å) and two longer (3.66 Å) Ba–S bond lengths. In the second Ba2+ site, Ba2+ is bonded to eight Se2- and four S2- atoms to form BaSe8S4 cuboctahedra that share corners with six equivalent BaSe8S4 cuboctahedra, corners with six equivalent VSe4S2 octahedra, faces with eight BaSe8S4 cuboctahedra, and faces with six equivalent VSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Ba–Se bond distances ranging from 3.45–3.59 Å. There are a spread of Ba–S bond distances ranging from 3.44–3.54 Å. V4+ is bonded to four Se2- and two S2- atoms to form VSe4S2 octahedra that share corners with six BaSe8S4 cuboctahedra, faces with six BaSe8S4 cuboctahedra, and faces with two equivalent VSe4S2 octahedra. There are a spread of V–Se bond distances ranging from 2.48–2.60 Å. Both V–S bond lengths are 2.35 Å. There are four 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. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent V4+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent V4+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1677283
• Report Number(s): mp-1227466
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-S-Se-V
BaVSe2S
crystal structure