Materials Data on S3N3ClO2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270443· OSTI ID:1270443

N3S3O2Cl crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight N3S3O2Cl clusters. there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.67 Å) N–S bond length. In the second N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.67 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two N+3.67+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the third S2- site, S2- is bonded in a tetrahedral geometry to two N+3.67+ and two O2- atoms. Both S–O bond lengths are 1.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one S2- atom.

• 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: 1270443
• Report Number(s): mp-558667
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-N-O-S
S3N3ClO2
crystal structure