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Title: Materials Data on Li2CoCl4 by Materials Project

Abstract

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.

Authors:
Publication Date:
Other Number(s):
mp-22980
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li2CoCl4; Cl-Co-Li
OSTI Identifier:
1199135
DOI:
https://doi.org/10.17188/1199135

Citation Formats

The Materials Project. Materials Data on Li2CoCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199135.
The Materials Project. Materials Data on Li2CoCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1199135
The Materials Project. 2020. "Materials Data on Li2CoCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1199135. https://www.osti.gov/servlets/purl/1199135. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199135,
title = {Materials Data on Li2CoCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {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.},
doi = {10.17188/1199135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}