DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li3(CuO)4 by Materials Project

Abstract

Li3(CuO)4 crystallizes in the orthorhombic Imm2 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 a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.04 Å) Li–O bond length. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+1.25+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with three equivalent OLi3Cu2 trigonal bipyramids, and edges with two equivalent OLi4Cu2 octahedra. Themore » corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cu+1.25+ atoms to form distorted OLi4Cu2 octahedra that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi3Cu2 trigonal bipyramids, and edges with four equivalent OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu+1.25+ atoms.« less

Publication Date:
Other Number(s):
mp-753081
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Li3(CuO)4; Cu-Li-O
OSTI Identifier:
1288897
DOI:
https://doi.org/10.17188/1288897

Citation Formats

The Materials Project. Materials Data on Li3(CuO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288897.
The Materials Project. Materials Data on Li3(CuO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1288897
The Materials Project. 2020. "Materials Data on Li3(CuO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1288897. https://www.osti.gov/servlets/purl/1288897. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1288897,
title = {Materials Data on Li3(CuO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3(CuO)4 crystallizes in the orthorhombic Imm2 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 a mixture of distorted edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (2.04 Å) Li–O bond length. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.87 Å) Cu–O bond length. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) Cu–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu+1.25+ atoms to form distorted OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with three equivalent OLi3Cu2 trigonal bipyramids, and edges with two equivalent OLi4Cu2 octahedra. The corner-sharing octahedral tilt angles are 8°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Cu+1.25+ atoms to form distorted OLi4Cu2 octahedra that share corners with two equivalent OLi4Cu2 octahedra, corners with two equivalent OLi3Cu2 trigonal bipyramids, and edges with four equivalent OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Cu+1.25+ atoms.},
doi = {10.17188/1288897},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}