Materials Data on Li6NiCl8 by Materials Project
Li6NiCl8 crystallizes in the cubic Fm-3m 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 two equivalent NiCl6 octahedra, and edges with eight equivalent LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. All Li–Cl bond lengths are 2.57 Å. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share edges with twelve equivalent LiCl6 octahedra. All Ni–Cl bond lengths are 2.41 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Li1+ atoms to form ClLi6 octahedra that share corners with six equivalent ClLi6 octahedra and edges with twelve equivalent ClLi4Ni square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Ni2+ atom to form ClLi4Ni square pyramids that share corners with nine equivalent ClLi4Ni square pyramids, edges with four equivalent ClLi6 octahedra, and edges with four equivalent ClLi4Ni 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:
- 1653354
- Report Number(s):
- mp-1211124
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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