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Title: Materials Data on Li3CrF6 by Materials Project

Abstract

Li3CrF6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, 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 42–51°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. All Li–F bond lengths are 1.86 Å. In the third Li1+ site, 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 42–51°. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight LiF6 octahedra and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. Theremore » is five shorter (1.96 Å) and one longer (1.97 Å) Cr–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom.« less

Publication Date:
Other Number(s):
mp-769881
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; Li3CrF6; Cr-F-Li
OSTI Identifier:
1299272
DOI:
10.17188/1299272

Citation Formats

The Materials Project. Materials Data on Li3CrF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1299272.
The Materials Project. Materials Data on Li3CrF6 by Materials Project. United States. doi:10.17188/1299272.
The Materials Project. 2020. "Materials Data on Li3CrF6 by Materials Project". United States. doi:10.17188/1299272. https://www.osti.gov/servlets/purl/1299272. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1299272,
title = {Materials Data on Li3CrF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li3CrF6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, 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 42–51°. There are a spread of Li–F bond distances ranging from 1.98–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. All Li–F bond lengths are 1.86 Å. In the third Li1+ site, 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 42–51°. There are a spread of Li–F bond distances ranging from 1.98–2.13 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with eight LiF6 octahedra and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There is five shorter (1.96 Å) and one longer (1.97 Å) Cr–F bond length. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cr3+ atom. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Cr3+ atom. In the fifth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one Cr3+ atom.},
doi = {10.17188/1299272},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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