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Title: Materials Data on Mn3OF5 by Materials Project

Abstract

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm 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 a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.11 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–F bond distances ranging from 2.14–2.16 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. Both Mn–O bond lengths are 1.91 Å. All Mn–F bond lengths are 2.12 Å. In the fourth 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 equivalent MnO2F4 octahedra. The corner-sharingmore » octahedra tilt angles range from 49–54°. Both Mn–O bond lengths are 2.01 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Mn–F bond lengths. O2- is bonded in a 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

Publication Date:
Other Number(s):
mp-774172
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; Mn3OF5; F-Mn-O
OSTI Identifier:
1302398
DOI:
10.17188/1302398

Citation Formats

The Materials Project. Materials Data on Mn3OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302398.
The Materials Project. Materials Data on Mn3OF5 by Materials Project. United States. doi:10.17188/1302398.
The Materials Project. 2020. "Materials Data on Mn3OF5 by Materials Project". United States. doi:10.17188/1302398. https://www.osti.gov/servlets/purl/1302398. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1302398,
title = {Materials Data on Mn3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3OF5 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm 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 a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.11 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–F bond distances ranging from 2.14–2.16 Å. In the third Mn+2.33+ site, Mn+2.33+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. Both Mn–O bond lengths are 1.91 Å. All Mn–F bond lengths are 2.12 Å. In the fourth 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 equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. Both Mn–O bond lengths are 2.01 Å. There are two shorter (2.16 Å) and two longer (2.18 Å) Mn–F bond lengths. O2- is bonded in a 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 = {10.17188/1302398},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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