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Title: Materials Data on Mn3OF5 by Materials Project

Abstract

Mn3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 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 two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. Both Mn–O bond lengths are 1.93 Å. There are two shorter (2.10 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second 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 MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.17 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 MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–F bond distances ranging from 2.10–2.16 Å. In the fourth Mn+2.33+ site, Mn+2.33+ is bonded to one O2- and five F1-more » atoms to form MnOF5 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.20 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a 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. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.« less

Publication Date:
Other Number(s):
mp-779095
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:
1306036
DOI:
10.17188/1306036

Citation Formats

The Materials Project. Materials Data on Mn3OF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306036.
The Materials Project. Materials Data on Mn3OF5 by Materials Project. United States. doi:10.17188/1306036.
The Materials Project. 2020. "Materials Data on Mn3OF5 by Materials Project". United States. doi:10.17188/1306036. https://www.osti.gov/servlets/purl/1306036. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1306036,
title = {Materials Data on Mn3OF5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3OF5 is Hydrophilite-derived structured and crystallizes in the triclinic P-1 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 two equivalent O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. Both Mn–O bond lengths are 1.93 Å. There are two shorter (2.10 Å) and two longer (2.18 Å) Mn–F bond lengths. In the second 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 MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.17 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 MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Mn–F bond distances ranging from 2.10–2.16 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 MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.20 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.33+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.33+ atoms. In the second F1- site, F1- is bonded in a 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. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.33+ atoms.},
doi = {10.17188/1306036},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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