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Title: Materials Data on Li2CrF6 by Materials Project

Abstract

Li2CrF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 2.00–2.13 Å. Cr4+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Cr–F bond distances ranging from 1.85–1.87 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr4+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1180673
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; Li2CrF6; Cr-F-Li
OSTI Identifier:
1667282
DOI:
https://doi.org/10.17188/1667282

Citation Formats

The Materials Project. Materials Data on Li2CrF6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1667282.
The Materials Project. Materials Data on Li2CrF6 by Materials Project. United States. doi:https://doi.org/10.17188/1667282
The Materials Project. 2019. "Materials Data on Li2CrF6 by Materials Project". United States. doi:https://doi.org/10.17188/1667282. https://www.osti.gov/servlets/purl/1667282. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1667282,
title = {Materials Data on Li2CrF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2CrF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent CrF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one CrF6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Li–F bond distances ranging from 2.00–2.13 Å. Cr4+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight equivalent LiF6 octahedra and edges with two equivalent LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Cr–F bond distances ranging from 1.85–1.87 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr4+ atom.},
doi = {10.17188/1667282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}