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Title: Materials Data on LiMnF4 by Materials Project

Abstract

LiMnF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.44 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids and edges with three MnF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.42 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four MnF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mn–F bond distances ranging from 1.81–2.05 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four MnF6 octahedra and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mn–F bond distances ranging from 1.85–2.03 Å. Theremore » are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a linear 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 T-shaped geometry to one Li1+ and two equivalent Mn3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of edge and corner-sharing FLi3Mn trigonal pyramids. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn trigonal pyramids. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the ninth F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Mn3+ atoms.« less

Publication Date:
Other Number(s):
mp-779343
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; LiMnF4; F-Li-Mn
OSTI Identifier:
1306316
DOI:
10.17188/1306316

Citation Formats

The Materials Project. Materials Data on LiMnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306316.
The Materials Project. Materials Data on LiMnF4 by Materials Project. United States. doi:10.17188/1306316.
The Materials Project. 2020. "Materials Data on LiMnF4 by Materials Project". United States. doi:10.17188/1306316. https://www.osti.gov/servlets/purl/1306316. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1306316,
title = {Materials Data on LiMnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnF4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.44 Å. In the second Li1+ site, Li1+ is bonded to five F1- atoms to form distorted LiF5 square pyramids that share corners with two equivalent LiF5 square pyramids and edges with three MnF6 octahedra. There are a spread of Li–F bond distances ranging from 1.98–2.42 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four MnF6 octahedra and edges with two equivalent LiF5 square pyramids. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Mn–F bond distances ranging from 1.81–2.05 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four MnF6 octahedra and an edgeedge with one LiF5 square pyramid. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Mn–F bond distances ranging from 1.85–2.03 Å. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a linear 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 T-shaped geometry to one Li1+ and two equivalent Mn3+ atoms. In the fifth F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of edge and corner-sharing FLi3Mn trigonal pyramids. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Mn3+ atom. In the seventh F1- site, F1- is bonded to three Li1+ and one Mn3+ atom to form a mixture of distorted edge and corner-sharing FLi3Mn trigonal pyramids. In the eighth F1- site, F1- is bonded in a linear geometry to two equivalent Mn3+ atoms. In the ninth F1- site, F1- is bonded in a square co-planar geometry to two equivalent Li1+ and two equivalent Mn3+ atoms.},
doi = {10.17188/1306316},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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