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Title: Materials Data on LiVCuO4 by Materials Project

Abstract

LiCuVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.10 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2VCu trigonal pyramids. In the second O2- site, O2- is bonded in a rectangularmore » see-saw-like geometry to one Li1+, two equivalent V5+, and one Cu2+ atom.« less

Publication Date:
Other Number(s):
mp-775214
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; LiVCuO4; Cu-Li-O-V
OSTI Identifier:
1302865
DOI:
https://doi.org/10.17188/1302865

Citation Formats

The Materials Project. Materials Data on LiVCuO4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302865.
The Materials Project. Materials Data on LiVCuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1302865
The Materials Project. 2020. "Materials Data on LiVCuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1302865. https://www.osti.gov/servlets/purl/1302865. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1302865,
title = {Materials Data on LiVCuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuVO4 is Spinel-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.19 Å. V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six equivalent CuO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of V–O bond distances ranging from 1.77–2.10 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–71°. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one V5+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLi2VCu trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V5+, and one Cu2+ atom.},
doi = {10.17188/1302865},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}