U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on WS2(NCl)3 by Materials Project
Abstract
WS2(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four WS2(NCl)3 clusters. W6+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The W–N bond length is 1.80 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.39 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.61 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one W6+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-555688
- 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; WS2(NCl)3; Cl-N-S-W
- OSTI Identifier:
- 1268936
- DOI:
- https://doi.org/10.17188/1268936
Citation Formats
The Materials Project. Materials Data on WS2(NCl)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1268936.
The Materials Project. Materials Data on WS2(NCl)3 by Materials Project. United States. doi:https://doi.org/10.17188/1268936
The Materials Project. 2020.
"Materials Data on WS2(NCl)3 by Materials Project". United States. doi:https://doi.org/10.17188/1268936. https://www.osti.gov/servlets/purl/1268936. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268936,
title = {Materials Data on WS2(NCl)3 by Materials Project},
author = {The Materials Project},
abstractNote = {WS2(NCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four WS2(NCl)3 clusters. W6+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The W–N bond length is 1.80 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.39 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.61 Å. In the second N+0.33+ site, N+0.33+ is bonded in a distorted single-bond geometry to one W6+ and one S2- atom. The N–S bond length is 1.60 Å. In the third N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.61 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one W6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W6+ atom.},
doi = {10.17188/1268936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}