Materials Data on Li2CoCl4 by Materials Project
Li2CoCl4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with four equivalent LiCl6 octahedra, and edges with four equivalent CoCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are four shorter (2.57 Å) and two longer (2.58 Å) Li–Cl bond lengths. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share edges with two equivalent CoCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are two shorter (2.44 Å) and four longer (2.46 Å) Co–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Co2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Co2+ atom to form a mixture of edge and corner-sharing ClLi4Co square pyramids.
- 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:
- 1199135
- Report Number(s):
- mp-22980
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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