Materials Data on BaH6C2S2N2O3 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1286455· OSTI ID:1286455

BaC2N2H6S2O3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four BaC2N2H6S2O3 ribbons oriented in the (0, 1, 0) direction. Ba2+ is bonded in a 2-coordinate geometry to four N3- and four O2- atoms. There are two shorter (2.95 Å) and two longer (2.97 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.72–2.99 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.63 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ 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: 1286455
• Report Number(s): mp-707729
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba-C-H-N-O-S
BaH6C2S2N2O3
crystal structure