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Title: Materials Data on LiCu2C2O7 by Materials Project

Abstract

LiCu2C2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. In the third Cu+2.50+more » site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Cu+2.50+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Cu+2.50+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-752890
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; LiCu2C2O7; C-Cu-Li-O
OSTI Identifier:
1288839
DOI:
https://doi.org/10.17188/1288839

Citation Formats

The Materials Project. Materials Data on LiCu2C2O7 by Materials Project. United States: N. p., 2016. Web. doi:10.17188/1288839.
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The Materials Project. Materials Data on LiCu2C2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1288839
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The Materials Project. 2016. "Materials Data on LiCu2C2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1288839. https://www.osti.gov/servlets/purl/1288839. Pub date:Wed Aug 10 00:00:00 EDT 2016
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@article{osti_1288839,
title = {Materials Data on LiCu2C2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu2C2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.16–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CuO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. There are four inequivalent Cu+2.50+ sites. In the first Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. In the second Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. In the third Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. In the fourth Cu+2.50+ site, Cu+2.50+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three equivalent LiO6 octahedra and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–68°. There are a spread of Cu–O bond distances ranging from 1.76–2.00 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to two Cu+2.50+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Cu+2.50+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu+2.50+, and one C4+ atom.},
doi = {10.17188/1288839},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Aug 10 00:00:00 EDT 2016},
month = {Wed Aug 10 00:00:00 EDT 2016}
}
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DOI: https://doi.org/10.17188/1288839
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