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Title: Materials Data on LiCuCO3F by Materials Project

Abstract

LiCuCO3F crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted single-bond geometry to six O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.50–2.61 Å. The Li–F bond length is 1.86 Å. Cu2+ is bonded to three O2- and two equivalent F1- atoms to form distorted corner-sharing CuO3F2 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. Both Cu–F bond lengths are 1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu2+ atoms.

Publication Date:
Other Number(s):
mp-755641
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; LiCuCO3F; C-Cu-F-Li-O
OSTI Identifier:
1290116
DOI:
10.17188/1290116

Citation Formats

The Materials Project. Materials Data on LiCuCO3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290116.
The Materials Project. Materials Data on LiCuCO3F by Materials Project. United States. doi:10.17188/1290116.
The Materials Project. 2020. "Materials Data on LiCuCO3F by Materials Project". United States. doi:10.17188/1290116. https://www.osti.gov/servlets/purl/1290116. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290116,
title = {Materials Data on LiCuCO3F by Materials Project},
author = {The Materials Project},
abstractNote = {LiCuCO3F crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted single-bond geometry to six O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.50–2.61 Å. The Li–F bond length is 1.86 Å. Cu2+ is bonded to three O2- and two equivalent F1- atoms to form distorted corner-sharing CuO3F2 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.13 Å. Both Cu–F bond lengths are 1.99 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu2+, and one C4+ atom to form distorted corner-sharing OLi2CuC tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cu2+, and one C4+ atom. F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Cu2+ atoms.},
doi = {10.17188/1290116},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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