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Title: Materials Data on Li2FeF6 by Materials Project

Abstract

Li2FeF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. In the second Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. In the third Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–F bond distances ranging from 1.94–2.18 Å. In the fourth Li site, Li is bondedmore » to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–F bond distances ranging from 1.94–2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Fe–F bond distances ranging from 1.87–1.95 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share edges with six LiF6 octahedra. There is four shorter (1.85 Å) and two longer (1.86 Å) Fe–F bond length. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to two Li and one Fe atom. In the second F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the third F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Li and one Fe atom. In the fifth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the sixth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the seventh F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the eighth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Li and one Fe atom.« less

Publication Date:
Other Number(s):
mp-777443
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; Li2FeF6; F-Fe-Li
OSTI Identifier:
1305076
DOI:
10.17188/1305076

Citation Formats

The Materials Project. Materials Data on Li2FeF6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305076.
The Materials Project. Materials Data on Li2FeF6 by Materials Project. United States. doi:10.17188/1305076.
The Materials Project. 2020. "Materials Data on Li2FeF6 by Materials Project". United States. doi:10.17188/1305076. https://www.osti.gov/servlets/purl/1305076. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1305076,
title = {Materials Data on Li2FeF6 by Materials Project},
author = {The Materials Project},
abstractNote = {Li2FeF6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Li–F bond distances ranging from 2.00–2.15 Å. In the second Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Li–F bond distances ranging from 1.99–2.17 Å. In the third Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–F bond distances ranging from 1.94–2.18 Å. In the fourth Li site, Li is bonded to six F atoms to form LiF6 octahedra that share corners with four equivalent FeF6 octahedra, an edgeedge with one FeF6 octahedra, and edges with three LiF6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Li–F bond distances ranging from 1.94–2.18 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with twelve LiF6 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There are a spread of Fe–F bond distances ranging from 1.87–1.95 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share edges with six LiF6 octahedra. There is four shorter (1.85 Å) and two longer (1.86 Å) Fe–F bond length. There are nine inequivalent F sites. In the first F site, F is bonded in a distorted trigonal non-coplanar geometry to two Li and one Fe atom. In the second F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the third F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the fourth F site, F is bonded in a distorted trigonal planar geometry to two Li and one Fe atom. In the fifth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the sixth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the seventh F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the eighth F site, F is bonded in a distorted T-shaped geometry to two Li and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Li and one Fe atom.},
doi = {10.17188/1305076},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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