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Title: Materials Data on Mn2OF3 by Materials Project

Abstract

Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.03 Å. There are two shorter (2.06 Å) and two longer (2.14 Å) Mn–F bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.07 Å. All Mn–F bond lengths are 2.11 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.02 Å) and four longer (2.13 Å) Mn–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are two inequivalent F1- sites.more » In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-775020
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; Mn2OF3; F-Mn-O
OSTI Identifier:
1302722
DOI:
10.17188/1302722

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn2OF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302722.
Persson, Kristin, & Project, Materials. Materials Data on Mn2OF3 by Materials Project. United States. doi:10.17188/1302722.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn2OF3 by Materials Project". United States. doi:10.17188/1302722. https://www.osti.gov/servlets/purl/1302722. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1302722,
title = {Materials Data on Mn2OF3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.03 Å. There are two shorter (2.06 Å) and two longer (2.14 Å) Mn–F bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.07 Å. All Mn–F bond lengths are 2.11 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.02 Å) and four longer (2.13 Å) Mn–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.},
doi = {10.17188/1302722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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