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Title: Materials Data on Li3CuO3 by Materials Project

Abstract

Li3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.26 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.89 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cu3+ atoms to form distorted OLi4Cu2 octahedra that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi4Cu trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and edges with six equivalent OLi4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to four Li1+ and one Cu3+ atom to form distorted OLi4Cu trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with six equivalentmore » OLi4Cu trigonal bipyramids, edges with three equivalent OLi4Cu2 octahedra, and an edgeedge with one OLi4Cu trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.« less

Authors:
Publication Date:
Other Number(s):
mp-19970
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; Li3CuO3; Cu-Li-O
OSTI Identifier:
1195152
DOI:
https://doi.org/10.17188/1195152

Citation Formats

The Materials Project. Materials Data on Li3CuO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195152.
The Materials Project. Materials Data on Li3CuO3 by Materials Project. United States. doi:https://doi.org/10.17188/1195152
The Materials Project. 2020. "Materials Data on Li3CuO3 by Materials Project". United States. doi:https://doi.org/10.17188/1195152. https://www.osti.gov/servlets/purl/1195152. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1195152,
title = {Materials Data on Li3CuO3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CuO3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted corner-sharing LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.26 Å. Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.84 Å) and two longer (1.89 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Cu3+ atoms to form distorted OLi4Cu2 octahedra that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi4Cu trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and edges with six equivalent OLi4Cu trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to four Li1+ and one Cu3+ atom to form distorted OLi4Cu trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with six equivalent OLi4Cu trigonal bipyramids, edges with three equivalent OLi4Cu2 octahedra, and an edgeedge with one OLi4Cu trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°.},
doi = {10.17188/1195152},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}