Materials Data on Li2CoCl4 by Materials Project
Li2CoCl4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent CoCl6 octahedra, edges with two equivalent CoCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.55 Å) and four longer (2.68 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with four equivalent CoCl6 octahedra and edges with six LiCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.55 Å) Li–Cl bond lengths. Co2+ is bonded to six Cl1- atoms to form CoCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent CoCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are two shorter (2.37 Å) and four longer (2.53 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 three Li1+ and one Co2+ atom. In the second Cl1- site, Cl1- is bonded to three Li1+ and two equivalent Co2+ atoms to form a mixture of corner and edge-sharing ClLi3Co2 square pyramids.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1675852
- Report Number(s):
- mp-1222796
- Country of Publication:
- United States
- Language:
- English
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