Materials Data on Li2CrCl4 by Materials Project
Li2CrCl4 crystallizes in the monoclinic C2/m 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 CrCl6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are four shorter (2.54 Å) and two longer (2.79 Å) Li–Cl bond lengths. Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share edges with two equivalent CrCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are four shorter (2.40 Å) and two longer (2.85 Å) Cr–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 Cr2+ atoms. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Cr2+ atom to form a mixture of edge and corner-sharing ClLi4Cr 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:
- 1273890
- Report Number(s):
- mp-567474
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Li2CrCl4 by Materials Project
Materials Data on Li5CrCl8 by Materials Project