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Title: Materials Data on Mn3(OF3)2 by Materials Project

Abstract

Mn3(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ 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 42–52°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (2.03 Å) and two longer (2.06 Å) Mn–F bond lengths. In the second Mn+3.33+ site, Mn+3.33+ 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 38–52°. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.86–1.99 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degreesmore » geometry to two equivalent Mn+3.33+ atoms.« less

Publication Date:
Other Number(s):
mp-767627
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; Mn3(OF3)2; F-Mn-O
OSTI Identifier:
1297747
DOI:
10.17188/1297747

Citation Formats

The Materials Project. Materials Data on Mn3(OF3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297747.
The Materials Project. Materials Data on Mn3(OF3)2 by Materials Project. United States. doi:10.17188/1297747.
The Materials Project. 2020. "Materials Data on Mn3(OF3)2 by Materials Project". United States. doi:10.17188/1297747. https://www.osti.gov/servlets/purl/1297747. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1297747,
title = {Materials Data on Mn3(OF3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ 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 42–52°. Both Mn–O bond lengths are 1.98 Å. There are two shorter (2.03 Å) and two longer (2.06 Å) Mn–F bond lengths. In the second Mn+3.33+ site, Mn+3.33+ 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 38–52°. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.86–1.99 Å. O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a water-like geometry to two Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Mn+3.33+ atoms.},
doi = {10.17188/1297747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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