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Title: Materials Data on Li4CO4 by Materials Project

Abstract

Li4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with three equivalent CO4 tetrahedra, and a faceface with one CO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.23 Å) and three longer (2.48 Å) Li–O bond lengths. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.37 Å) and three longer (1.43 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Li1+ andmore » one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-550474
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; Li4CO4; C-Li-O
OSTI Identifier:
1267421
DOI:
https://doi.org/10.17188/1267421

Citation Formats

The Materials Project. Materials Data on Li4CO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267421.
The Materials Project. Materials Data on Li4CO4 by Materials Project. United States. doi:https://doi.org/10.17188/1267421
The Materials Project. 2020. "Materials Data on Li4CO4 by Materials Project". United States. doi:https://doi.org/10.17188/1267421. https://www.osti.gov/servlets/purl/1267421. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1267421,
title = {Materials Data on Li4CO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4CO4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.86 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form distorted LiO6 octahedra that share corners with six equivalent LiO6 octahedra, corners with three equivalent CO4 tetrahedra, and a faceface with one CO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.23 Å) and three longer (2.48 Å) Li–O bond lengths. C4+ is bonded to four O2- atoms to form CO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There is one shorter (1.37 Å) and three longer (1.43 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three equivalent Li1+ and one C4+ atom.},
doi = {10.17188/1267421},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}