U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HgH8C2S2(NCl)4 by Materials Project
Abstract
HgC2H8S2(NCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgC2H8S2(NCl)4 clusters. Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.43–2.82 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.79 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.77 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.50- site, N+2.50- is bonded inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196156
- 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; HgH8C2S2(NCl)4; C-Cl-H-Hg-N-S
- OSTI Identifier:
- 1713337
- DOI:
- https://doi.org/10.17188/1713337
Citation Formats
The Materials Project. Materials Data on HgH8C2S2(NCl)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1713337.
The Materials Project. Materials Data on HgH8C2S2(NCl)4 by Materials Project. United States. doi:https://doi.org/10.17188/1713337
The Materials Project. 2020.
"Materials Data on HgH8C2S2(NCl)4 by Materials Project". United States. doi:https://doi.org/10.17188/1713337. https://www.osti.gov/servlets/purl/1713337. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1713337,
title = {Materials Data on HgH8C2S2(NCl)4 by Materials Project},
author = {The Materials Project},
abstractNote = {HgC2H8S2(NCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four HgC2H8S2(NCl)4 clusters. Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.43–2.82 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.79 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+2.50- and one S2- atom. Both C–N bond lengths are 1.32 Å. The C–S bond length is 1.77 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, and one Cl1- atom. The S–S bond length is 2.03 Å. The S–Cl bond length is 3.35 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one C4+ and one S2- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and one S2- atom.},
doi = {10.17188/1713337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}