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Title: Materials Data on LiMnVF6 by Materials Project

Abstract

LiVMnF6 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 VF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Li–F bond distances ranging from 2.09–2.14 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is two shorter (1.97 Å) and four longer (1.99 Å) V–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–F bond distances ranging from 2.12–2.16 Å. There are three inequivalent F1- sites. In themore » first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1188440
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; LiMnVF6; F-Li-Mn-V
OSTI Identifier:
1684132
DOI:
https://doi.org/10.17188/1684132

Citation Formats

The Materials Project. Materials Data on LiMnVF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1684132.
The Materials Project. Materials Data on LiMnVF6 by Materials Project. United States. doi:https://doi.org/10.17188/1684132
The Materials Project. 2020. "Materials Data on LiMnVF6 by Materials Project". United States. doi:https://doi.org/10.17188/1684132. https://www.osti.gov/servlets/purl/1684132. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1684132,
title = {Materials Data on LiMnVF6 by Materials Project},
author = {The Materials Project},
abstractNote = {LiVMnF6 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 VF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Li–F bond distances ranging from 2.09–2.14 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent MnF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There is two shorter (1.97 Å) and four longer (1.99 Å) V–F bond length. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent VF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Mn–F bond distances ranging from 2.12–2.16 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one V3+, and one Mn2+ atom.},
doi = {10.17188/1684132},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}