Materials Data on HgH8C2S2(NCl)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1713337· OSTI ID:1713337

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1713337
• Report Number(s): mp-1196156
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Cl-H-Hg-N-S
HgH8C2S2(NCl)4
crystal structure