U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on S3N3Cl3O2 by Materials Project
Abstract
N3S3O2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N3S3O2Cl3 clusters. In four of the N3S3O2Cl3 clusters, there are three inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the second N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.61 Å) N–S bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.13 Å. In the second S2- site, S2- is bonded to two N+4.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. In the thirdmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1199227
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; S3N3Cl3O2; Cl-N-O-S
- OSTI Identifier:
- 1662300
- DOI:
- https://doi.org/10.17188/1662300
Citation Formats
The Materials Project. Materials Data on S3N3Cl3O2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1662300.
The Materials Project. Materials Data on S3N3Cl3O2 by Materials Project. United States. doi:https://doi.org/10.17188/1662300
The Materials Project. 2020.
"Materials Data on S3N3Cl3O2 by Materials Project". United States. doi:https://doi.org/10.17188/1662300. https://www.osti.gov/servlets/purl/1662300. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1662300,
title = {Materials Data on S3N3Cl3O2 by Materials Project},
author = {The Materials Project},
abstractNote = {N3S3O2Cl3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N3S3O2Cl3 clusters. In four of the N3S3O2Cl3 clusters, there are three inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the second N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.61 Å) N–S bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.13 Å. In the second S2- site, S2- is bonded to two N+4.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. In the third S2- site, S2- is bonded to two N+4.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 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. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In four of the N3S3O2Cl3 clusters, there are three inequivalent N+4.33+ sites. In the first N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the second N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.59 Å) N–S bond length. In the third N+4.33+ site, N+4.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.61 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+4.33+ and one Cl1- atom. The S–Cl bond length is 2.15 Å. In the second S2- site, S2- is bonded to two N+4.33+, one O2-, and one Cl1- atom to form distorted corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.06 Å. In the third S2- site, S2- is bonded to two N+4.33+, one O2-, and one Cl1- atom to form corner-sharing SN2ClO tetrahedra. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.04 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. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1662300},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri May 29 00:00:00 EDT 2020},
month = {Fri May 29 00:00:00 EDT 2020}
}
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