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Title: Materials Data on LiMgCoF6 by Materials Project

Abstract

LiMgCoF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent MgF6 octahedra, corners with four equivalent CoF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–F bond distances ranging from 2.03–2.11 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CoF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mg–F bond distances ranging from 2.00–2.05 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.91 Å) and four longer (1.96 Å) Co–F bond length. There are three inequivalent F1- sites. In themore » first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1222326
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; LiMgCoF6; Co-F-Li-Mg
OSTI Identifier:
1741870
DOI:
https://doi.org/10.17188/1741870

Citation Formats

The Materials Project. Materials Data on LiMgCoF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1741870.
The Materials Project. Materials Data on LiMgCoF6 by Materials Project. United States. doi:https://doi.org/10.17188/1741870
The Materials Project. 2020. "Materials Data on LiMgCoF6 by Materials Project". United States. doi:https://doi.org/10.17188/1741870. https://www.osti.gov/servlets/purl/1741870. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1741870,
title = {Materials Data on LiMgCoF6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMgCoF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent MgF6 octahedra, corners with four equivalent CoF6 octahedra, an edgeedge with one MgF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Li–F bond distances ranging from 2.03–2.11 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CoF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CoF6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Mg–F bond distances ranging from 2.00–2.05 Å. Co3+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MgF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MgF6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There is two shorter (1.91 Å) and four longer (1.96 Å) Co–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Co3+ atom.},
doi = {10.17188/1741870},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}