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Title: Materials Data on LiMnH2OF4 by Materials Project

Abstract

LiMnH2OF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with four equivalent MnF6 octahedra and faces with two equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are one shorter (2.05 Å) and one longer (2.10 Å) Li–O bond lengths. There are two shorter (2.06 Å) and two longer (2.13 Å) Li–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiO2F4 octahedra and corners with four equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mn–F bond distances ranging from 1.87–2.20 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalentmore » Li1+ and one Mn3+ atom.« less

Publication Date:
Other Number(s):
mp-1197533
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; LiMnH2OF4; F-H-Li-Mn-O
OSTI Identifier:
1707259
DOI:
https://doi.org/10.17188/1707259

Citation Formats

The Materials Project. Materials Data on LiMnH2OF4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707259.
The Materials Project. Materials Data on LiMnH2OF4 by Materials Project. United States. doi:https://doi.org/10.17188/1707259
The Materials Project. 2020. "Materials Data on LiMnH2OF4 by Materials Project". United States. doi:https://doi.org/10.17188/1707259. https://www.osti.gov/servlets/purl/1707259. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1707259,
title = {Materials Data on LiMnH2OF4 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMnH2OF4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to two equivalent O2- and four equivalent F1- atoms to form LiO2F4 octahedra that share corners with four equivalent MnF6 octahedra and faces with two equivalent LiO2F4 octahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are one shorter (2.05 Å) and one longer (2.10 Å) Li–O bond lengths. There are two shorter (2.06 Å) and two longer (2.13 Å) Li–F bond lengths. Mn3+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent LiO2F4 octahedra and corners with four equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Mn–F bond distances ranging from 1.87–2.20 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Mn3+ atom.},
doi = {10.17188/1707259},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}