U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeS3N2Cl5 by Materials Project
Abstract
FeCl4N2S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrachloroiron molecules and four N2S3Cl clusters. In each N2S3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 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 water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.12 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-554079
- 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; FeS3N2Cl5; Cl-Fe-N-S
- OSTI Identifier:
- 1267726
- DOI:
- https://doi.org/10.17188/1267726
Citation Formats
The Materials Project. Materials Data on FeS3N2Cl5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267726.
The Materials Project. Materials Data on FeS3N2Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1267726
The Materials Project. 2020.
"Materials Data on FeS3N2Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1267726. https://www.osti.gov/servlets/purl/1267726. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1267726,
title = {Materials Data on FeS3N2Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {FeCl4N2S3Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tetrachloroiron molecules and four N2S3Cl clusters. In each N2S3Cl cluster, there are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 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 water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.12 Å. In the second S2- site, S2- is bonded in a single-bond geometry to one N4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to two N4+ atoms. Cl1- is bonded in a single-bond geometry to one S2- atom.},
doi = {10.17188/1267726},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}