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Title: Materials Data on LiMnF4 by Materials Project

Abstract

LiMnF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six MnF6 octahedra and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–78°. There is two shorter (1.88 Å) and two longer (2.02 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.95 Å) Li–F bond length. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, and edges with two MnF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–F bond distances ranging from 1.82–2.09 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF4 trigonal pyramids and edges with two equivalent MnF6 octahedra. Theremore » are a spread of Mn–F bond distances ranging from 1.82–2.21 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. 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 distorted single-bond geometry to one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Mn3+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1302812
Report Number(s):
mp-775154
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; LiMnF4; F-Li-Mn

Citation Formats

The Materials Project. Materials Data on LiMnF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302812.
The Materials Project. Materials Data on LiMnF4 by Materials Project. United States. https://doi.org/10.17188/1302812
The Materials Project. 2020. "Materials Data on LiMnF4 by Materials Project". United States. https://doi.org/10.17188/1302812. https://www.osti.gov/servlets/purl/1302812.
@article{osti_1302812,
title = {Materials Data on LiMnF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnF4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share corners with six MnF6 octahedra and an edgeedge with one LiF4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–78°. There is two shorter (1.88 Å) and two longer (2.02 Å) Li–F bond length. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three F1- atoms. There is one shorter (1.82 Å) and two longer (1.95 Å) Li–F bond length. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share a cornercorner with one MnF6 octahedra, corners with four equivalent LiF4 trigonal pyramids, and edges with two MnF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–F bond distances ranging from 1.82–2.09 Å. In the second Mn3+ site, Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiF4 trigonal pyramids and edges with two equivalent MnF6 octahedra. There are a spread of Mn–F bond distances ranging from 1.82–2.21 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted T-shaped geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded to two equivalent Li1+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing FLi2Mn2 tetrahedra. 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 distorted single-bond geometry to one Mn3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Mn3+ atoms. In the sixth F1- site, F1- is bonded in a linear geometry to one Li1+ and one Mn3+ atom.},
doi = {10.17188/1302812},
url = {https://www.osti.gov/biblio/1302812}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}