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Title: Materials Data on LiCu2F7 by Materials Project

Abstract

LiCu2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.37 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.79–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Cu3+ atoms. In the sixthmore » F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Cu3+ atom.« less

Publication Date:
Other Number(s):
mp-760353
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; LiCu2F7; Cu-F-Li
OSTI Identifier:
1291608
DOI:
10.17188/1291608

Citation Formats

The Materials Project. Materials Data on LiCu2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291608.
The Materials Project. Materials Data on LiCu2F7 by Materials Project. United States. doi:10.17188/1291608.
The Materials Project. 2020. "Materials Data on LiCu2F7 by Materials Project". United States. doi:10.17188/1291608. https://www.osti.gov/servlets/purl/1291608. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1291608,
title = {Materials Data on LiCu2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiCu2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.50 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.84–2.37 Å. In the second Cu3+ site, Cu3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.79–2.50 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a water-like geometry to two equivalent Cu3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cu3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Cu3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and two Cu3+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Cu3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and one Cu3+ atom.},
doi = {10.17188/1291608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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