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Title: Materials Data on LiMn2OF3 by Materials Project

Abstract

LiMn2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 trigonal pyramids that share corners with six MnO2F4 octahedra and edges with three MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 61–68°. The Li–O bond length is 1.87 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–F bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four equivalent MnOF5 octahedra, corners with two equivalent LiOF3 trigonal pyramids, edges with four MnO2F4 octahedra, and edges with two equivalent LiOF3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 51–57°. Both Mn–O bond lengths are 2.03 Å. There are two shorter (2.33 Å) and two longer (2.34 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra, corners with four equivalent LiOF3 trigonal pyramids, edges with two equivalent MnO2F4 octahedra, and an edgeedge withmore » one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–57°. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.14–2.35 Å. O2- is bonded to one Li1+ and three Mn2+ atoms to form corner-sharing OLiMn3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.« less

Publication Date:
Other Number(s):
mp-767309
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; LiMn2OF3; F-Li-Mn-O
OSTI Identifier:
1297520
DOI:
10.17188/1297520

Citation Formats

The Materials Project. Materials Data on LiMn2OF3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1297520.
The Materials Project. Materials Data on LiMn2OF3 by Materials Project. United States. doi:10.17188/1297520.
The Materials Project. 2017. "Materials Data on LiMn2OF3 by Materials Project". United States. doi:10.17188/1297520. https://www.osti.gov/servlets/purl/1297520. Pub date:Fri Jul 21 00:00:00 EDT 2017
@article{osti_1297520,
title = {Materials Data on LiMn2OF3 by Materials Project},
author = {The Materials Project},
abstractNote = {LiMn2OF3 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to one O2- and three F1- atoms to form distorted LiOF3 trigonal pyramids that share corners with six MnO2F4 octahedra and edges with three MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 61–68°. The Li–O bond length is 1.87 Å. There is two shorter (1.97 Å) and one longer (1.98 Å) Li–F bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with four equivalent MnOF5 octahedra, corners with two equivalent LiOF3 trigonal pyramids, edges with four MnO2F4 octahedra, and edges with two equivalent LiOF3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 51–57°. Both Mn–O bond lengths are 2.03 Å. There are two shorter (2.33 Å) and two longer (2.34 Å) Mn–F bond lengths. In the second Mn2+ site, Mn2+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra, corners with four equivalent LiOF3 trigonal pyramids, edges with two equivalent MnO2F4 octahedra, and an edgeedge with one LiOF3 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–57°. The Mn–O bond length is 2.06 Å. There are a spread of Mn–F bond distances ranging from 2.14–2.35 Å. O2- is bonded to one Li1+ and three Mn2+ atoms to form corner-sharing OLiMn3 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the second F1- site, F1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms.},
doi = {10.17188/1297520},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {7}
}

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