U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on S4IN3Cl2 by Materials Project
Abstract
N3S4ICl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one N3S4ICl2 sheet oriented in the (1, 0, 0) direction. there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.81 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.67+ and one Cl1-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-555435
- 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; S4IN3Cl2; Cl-I-N-S
- OSTI Identifier:
- 1268802
- DOI:
- https://doi.org/10.17188/1268802
Citation Formats
The Materials Project. Materials Data on S4IN3Cl2 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1268802.
The Materials Project. Materials Data on S4IN3Cl2 by Materials Project. United States. doi:https://doi.org/10.17188/1268802
The Materials Project. 2017.
"Materials Data on S4IN3Cl2 by Materials Project". United States. doi:https://doi.org/10.17188/1268802. https://www.osti.gov/servlets/purl/1268802. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1268802,
title = {Materials Data on S4IN3Cl2 by Materials Project},
author = {The Materials Project},
abstractNote = {N3S4ICl2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one N3S4ICl2 sheet oriented in the (1, 0, 0) direction. there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.58 Å. In the second N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.55 Å) and one longer (1.57 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.81 Å. In the third S2- site, S2- is bonded in a distorted single-bond geometry to one N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.00 Å. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 3.80 Å. I1- is bonded in a linear geometry to two Cl1- atoms. There are one shorter (2.50 Å) and one longer (2.65 Å) I–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four S2- and one I1- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one I1- atom.},
doi = {10.17188/1268802},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}