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Title: Materials Data on LiMn2F7 by Materials Project

Abstract

LiMn2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.89–2.00 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–F bond distances ranging from 1.83–2.33 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with three MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–F bond distances ranging from 1.83–2.44 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the second F1-more » site, F1- is bonded in a water-like geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to three Mn3+ atoms.« less

Publication Date:
Other Number(s):
mp-766857
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; LiMn2F7; F-Li-Mn
OSTI Identifier:
1297149
DOI:
10.17188/1297149

Citation Formats

The Materials Project. Materials Data on LiMn2F7 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1297149.
The Materials Project. Materials Data on LiMn2F7 by Materials Project. United States. doi:10.17188/1297149.
The Materials Project. 2017. "Materials Data on LiMn2F7 by Materials Project". United States. doi:10.17188/1297149. https://www.osti.gov/servlets/purl/1297149. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1297149,
title = {Materials Data on LiMn2F7 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2F7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share corners with five MnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–F bond distances ranging from 1.89–2.00 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with three equivalent LiF4 tetrahedra, and edges with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–F bond distances ranging from 1.83–2.33 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form distorted MnF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with two equivalent LiF4 tetrahedra, and edges with three MnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–F bond distances ranging from 1.83–2.44 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the second F1- site, F1- is bonded in a water-like geometry to two Mn3+ atoms. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn3+ atom. In the fourth F1- site, F1- is bonded in a water-like geometry to two Mn3+ atoms. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two Mn3+ atoms. In the seventh F1- site, F1- is bonded in a distorted T-shaped geometry to three Mn3+ atoms.},
doi = {10.17188/1297149},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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