Materials Data on Hg3N2Cl8O by Materials Project
Hg3OCl8N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of four ammonia molecules and one Hg3OCl8 framework. In the Hg3OCl8 framework, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.39 Å) and four longer (2.87 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Hg–Cl bond distances ranging from 2.40–2.97 Å. O2- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.10 Å) and four longer (3.23 Å) O–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ and two equivalent O2- atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and two equivalent O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Hg2+ atoms.
- 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:
- 1689854
- Report Number(s):
- mp-1104300
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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