Materials Data on K2HgCl4 by Materials Project
K2HgCl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form a mixture of face, edge, and corner-sharing KCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of K–Cl bond distances ranging from 3.12–3.24 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form a mixture of face, edge, and corner-sharing KCl6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of K–Cl bond distances ranging from 3.13–3.48 Å. Hg2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.36 Å) and one longer (2.71 Å) Hg–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four K1+ atoms. In the third Cl1- site, Cl1- is bonded to four K1+ and one Hg2+ atom to form distorted corner-sharing ClK4Hg trigonal bipyramids.
- 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:
- 1276380
- Report Number(s):
- mp-571661
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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