Materials Data on HgH4C4(NCl2)2 by Materials Project
HgC4H2(NCl)2(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules and four HgC4H2(NCl)2 clusters. In each HgC4H2(NCl)2 cluster, Hg2+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Hg–Cl bond lengths. There are four inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.31 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.32 Å. In the fourth C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.36 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two C1+ and one H1+ atom. The N–H bond length is 1.07 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two C1+ and one H1+ atom. The N–H bond length is 1.08 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.04 Å. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one Cl1- atom. The H–Cl bond length is 1.97 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Hg2+ and one H1+ 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:
- 1732759
- Report Number(s):
- mp-1181872
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Hg2H2C2NCl5 by Materials Project
Materials Data on HgC4NCl3 by Materials Project
Materials Data on H14RhC6NClO4 by Materials Project
Dataset
·
Thu Apr 30 00:00:00 EDT 2020
·
OSTI ID:1287865
Materials Data on HgC4NCl3 by Materials Project
Dataset
·
Thu Sep 05 00:00:00 EDT 2019
·
OSTI ID:1685118
Materials Data on H14RhC6NClO4 by Materials Project
Dataset
·
Sat May 30 00:00:00 EDT 2020
·
OSTI ID:1268382