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Title: Materials Data on Mn3(OF2)2 by Materials Project

Abstract

Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ 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 49–53°. Both Mn–O bond lengths are 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.22 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. Both Mn–O bond lengths are 1.92 Å. All Mn–F bond lengths are 2.08 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Mn+2.67+ atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-778729
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(OF2)2; F-Mn-O
OSTI Identifier:
1305734
DOI:
10.17188/1305734

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn3(OF2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305734.
Persson, Kristin, & Project, Materials. Materials Data on Mn3(OF2)2 by Materials Project. United States. doi:10.17188/1305734.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn3(OF2)2 by Materials Project". United States. doi:10.17188/1305734. https://www.osti.gov/servlets/purl/1305734. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1305734,
title = {Materials Data on Mn3(OF2)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn3(OF2)2 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ 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 49–53°. Both Mn–O bond lengths are 1.98 Å. There are a spread of Mn–F bond distances ranging from 2.11–2.22 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to two equivalent O2- and four equivalent F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. Both Mn–O bond lengths are 1.92 Å. All Mn–F bond lengths are 2.08 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.67+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.67+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Mn+2.67+ atoms.},
doi = {10.17188/1305734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {8}
}

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