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Title: Materials Data on Mn3OF5 by Materials Project

Abstract

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are four shorter (2.13 Å) and two longer (2.17 Å) Mn–F bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.21 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.13–2.23 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded tomore » one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.« 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:
1294098
Report Number(s):
mp-763934
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; Mn3OF5; F-Mn-O

Citation Formats

The Materials Project. Materials Data on Mn3OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1294098.
The Materials Project. Materials Data on Mn3OF5 by Materials Project. United States. https://doi.org/10.17188/1294098
The Materials Project. 2020. "Materials Data on Mn3OF5 by Materials Project". United States. https://doi.org/10.17188/1294098. https://www.osti.gov/servlets/purl/1294098.
@article{osti_1294098,
title = {Materials Data on Mn3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3OF5 is Hydrophilite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are four shorter (2.13 Å) and two longer (2.17 Å) Mn–F bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.05–2.21 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Mn–F bond distances ranging from 2.13–2.23 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnF6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Mn–O bond length is 2.02 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.22 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.},
doi = {10.17188/1294098},
url = {https://www.osti.gov/biblio/1294098}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}