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Title: Materials Data on LiMnF5 by Materials Project

Abstract

LiMnF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two LiMnF5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.88 Å) and one longer (1.91 Å) Li–F bond length. Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–F bond distances ranging from 1.77–1.97 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms.

Publication Date:
Other Number(s):
mp-764980
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; LiMnF5; F-Li-Mn
OSTI Identifier:
1295522
DOI:
10.17188/1295522

Citation Formats

The Materials Project. Materials Data on LiMnF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1295522.
The Materials Project. Materials Data on LiMnF5 by Materials Project. United States. doi:10.17188/1295522.
The Materials Project. 2020. "Materials Data on LiMnF5 by Materials Project". United States. doi:10.17188/1295522. https://www.osti.gov/servlets/purl/1295522. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1295522,
title = {Materials Data on LiMnF5 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnF5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two LiMnF5 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.88 Å) and one longer (1.91 Å) Li–F bond length. Mn4+ is bonded to six F1- atoms to form corner-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–F bond distances ranging from 1.77–1.97 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Mn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Mn4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Mn4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms.},
doi = {10.17188/1295522},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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