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Title: Materials Data on Li3Cu5O8 by Materials Project

Abstract

Li3Cu5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.13 Å) and two longer (2.14 Å) Li–O bond lengths. There are three inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 2.08 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 2.08 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with sixmore » equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cu+2.60+ atoms to form OLi3Cu3 octahedra that share corners with six equivalent OLi3Cu3 octahedra and edges with twelve equivalent OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Cu+2.60+ atoms to form OLi2Cu4 octahedra that share corners with six equivalent OLi2Cu4 octahedra and edges with twelve OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.« less

Authors:
Publication Date:
Other Number(s):
mp-771644
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; Li3Cu5O8; Cu-Li-O
OSTI Identifier:
1300730
DOI:
https://doi.org/10.17188/1300730

Citation Formats

The Materials Project. Materials Data on Li3Cu5O8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300730.
The Materials Project. Materials Data on Li3Cu5O8 by Materials Project. United States. doi:https://doi.org/10.17188/1300730
The Materials Project. 2020. "Materials Data on Li3Cu5O8 by Materials Project". United States. doi:https://doi.org/10.17188/1300730. https://www.osti.gov/servlets/purl/1300730. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1300730,
title = {Materials Data on Li3Cu5O8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3Cu5O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.13 Å) and two longer (2.14 Å) Li–O bond lengths. There are three inequivalent Cu+2.60+ sites. In the first Cu+2.60+ site, Cu+2.60+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 2.08 Å. In the second Cu+2.60+ site, Cu+2.60+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CuO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Cu–O bond lengths are 2.08 Å. In the third Cu+2.60+ site, Cu+2.60+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight CuO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cu+2.60+ atoms to form OLi3Cu3 octahedra that share corners with six equivalent OLi3Cu3 octahedra and edges with twelve equivalent OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to two equivalent Li1+ and four Cu+2.60+ atoms to form OLi2Cu4 octahedra that share corners with six equivalent OLi2Cu4 octahedra and edges with twelve OLi3Cu3 octahedra. The corner-sharing octahedral tilt angles are 0°.},
doi = {10.17188/1300730},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}