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Title: Materials Data on Li2Cr3CuO8 by Materials Project

Abstract

Li2Cr3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There is one shorter (1.95 Å) and three longer (2.03 Å) Li–O bond length. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CrO6 octahedra. There is four shorter (1.94 Å) and two longer (2.00 Å) Cr–O bond length. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cu–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OLiCr3 trigonal pyramids and edges with three equivalent OLiCr2Cu trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, twomore » equivalent Cr4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Cu trigonal pyramids.« less

Publication Date:
Other Number(s):
mp-780873
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; Li2Cr3CuO8; Cr-Cu-Li-O
OSTI Identifier:
1307309
DOI:
10.17188/1307309

Citation Formats

The Materials Project. Materials Data on Li2Cr3CuO8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307309.
The Materials Project. Materials Data on Li2Cr3CuO8 by Materials Project. United States. doi:10.17188/1307309.
The Materials Project. 2020. "Materials Data on Li2Cr3CuO8 by Materials Project". United States. doi:10.17188/1307309. https://www.osti.gov/servlets/purl/1307309. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1307309,
title = {Materials Data on Li2Cr3CuO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2Cr3CuO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There is one shorter (1.95 Å) and three longer (2.03 Å) Li–O bond length. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CrO6 octahedra. There is four shorter (1.94 Å) and two longer (2.00 Å) Cr–O bond length. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cu–O bond lengths are 2.06 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with twelve OLiCr3 trigonal pyramids and edges with three equivalent OLiCr2Cu trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Cu trigonal pyramids.},
doi = {10.17188/1307309},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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