Materials Data on Hg2H2C2NCl5 by Materials Project
Hg2C2NH2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Hg2C2NH2Cl5 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form HgCl6 octahedra that share corners with four equivalent HgCl4 trigonal pyramids and an edgeedge with one HgCl6 octahedra. There are a spread of Hg–Cl bond distances ranging from 2.99–3.33 Å. In the second Hg2+ site, Hg2+ is bonded to four Cl1- atoms to form distorted HgCl4 trigonal pyramids that share corners with four equivalent HgCl6 octahedra and corners with two equivalent HgCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–83°. There are a spread of Hg–Cl bond distances ranging from 2.38–2.94 Å. There are two 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 1.18 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one Cl1- atom. The C–Cl bond length is 1.59 Å. N3- is bonded in a distorted bent 150 degrees geometry to one C1+ and one H1+ atom. The N–H bond length is 1.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.32 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one Cl1- atom. The H–Cl bond length is 2.07 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one C1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one H1+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1287865
- Report Number(s):
- mp-736665
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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