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Title: Materials Data on Mn3(OF2)2 by Materials Project

Abstract

Mn3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.91 Å) and one longer (1.97 Å) Mn–O bond length. There are two shorter (2.07 Å) and two longer (2.10 Å) Mn–F bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are one shorter (2.03 Å) and two longer (2.23 Å) Mn–F bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are two shortermore » (2.05 Å) and four longer (2.12 Å) Mn–F bond lengths. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. Both Mn–O bond lengths are 2.12 Å. There are two shorter (2.08 Å) and two longer (2.22 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-780883
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mn3(OF2)2; F-Mn-O
OSTI Identifier:
1282161
DOI:
https://doi.org/10.17188/1282161

Citation Formats

The Materials Project. Materials Data on Mn3(OF2)2 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1282161.
The Materials Project. Materials Data on Mn3(OF2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1282161
The Materials Project. 2017. "Materials Data on Mn3(OF2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1282161. https://www.osti.gov/servlets/purl/1282161. Pub date:Fri Jun 23 00:00:00 EDT 2017
@article{osti_1282161,
title = {Materials Data on Mn3(OF2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3(OF2)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is one shorter (1.91 Å) and one longer (1.97 Å) Mn–O bond length. There are two shorter (2.07 Å) and two longer (2.10 Å) Mn–F bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are one shorter (2.03 Å) and two longer (2.23 Å) Mn–F bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are two shorter (2.05 Å) and four longer (2.12 Å) Mn–F bond lengths. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. Both Mn–O bond lengths are 2.12 Å. There are two shorter (2.08 Å) and two longer (2.22 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms.},
doi = {10.17188/1282161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}