Materials Data on HgC8(I2N)2 by Materials Project
HgC6NI4C2N crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four aziridine molecules and four HgC6NI4 ribbons oriented in the (1, 0, 0) direction. In each HgC6NI4 ribbon, Hg2+ is bonded in a distorted trigonal pyramidal geometry to four I1- atoms. There are a spread of Hg–I bond distances ranging from 2.69–3.69 Å. There are six inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. There is one shorter (1.29 Å) and one longer (1.32 Å) C–C bond length. In the second C1+ site, C1+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to one I1- atom. The C–I bond length is 2.08 Å. In the fourth C1+ site, C1+ is bonded in a linear geometry to two C1+ atoms. The C–C bond length is 1.27 Å. In the fifth C1+ site, C1+ is bonded in a single-bond geometry to one C1+ and one N3- atom. The C–N bond length is 1.19 Å. In the sixth C1+ site, C1+ is bonded in a linear geometry to one C1+ and one I1- atom. The C–I bond length is 1.97 Å. N3- is bonded in a distorted single-bond geometry to one C1+ and one I1- atom. The N–I bond length is 2.69 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Hg2+ atom. In the second I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C1+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Hg2+, one C1+, and one N3- atom. In the fourth I1- site, I1- is bonded in a water-like geometry to one Hg2+ and one C1+ 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:
- 1691200
- Report Number(s):
- mp-1181902
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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