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Title: Materials Data on Mn2O3F by Materials Project

Abstract

Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. Both Mn–F bond lengths are 2.08 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four equivalent O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. All Mn–O bond lengths are 1.93 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–F bond length. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonalmore » planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-782666
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; Mn2O3F; F-Mn-O
OSTI Identifier:
1307670
DOI:
https://doi.org/10.17188/1307670

Citation Formats

The Materials Project. Materials Data on Mn2O3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307670.
The Materials Project. Materials Data on Mn2O3F by Materials Project. United States. doi:https://doi.org/10.17188/1307670
The Materials Project. 2020. "Materials Data on Mn2O3F by Materials Project". United States. doi:https://doi.org/10.17188/1307670. https://www.osti.gov/servlets/purl/1307670. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1307670,
title = {Materials Data on Mn2O3F by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2O3F is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There is one shorter (1.95 Å) and three longer (1.96 Å) Mn–O bond length. Both Mn–F bond lengths are 2.08 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four equivalent O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. All Mn–O bond lengths are 1.93 Å. There is one shorter (1.88 Å) and one longer (1.89 Å) Mn–F bond length. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.},
doi = {10.17188/1307670},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}