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Title: Materials Data on Mn5O9F by Materials Project

Abstract

Mn5O9F is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mn5O9F sheet oriented in the (1, 0, 0) direction. there are five inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. The Mn–F bond length is 2.30 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. The Mn–F bond length is 2.02 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distancesmore » ranging from 1.90–1.95 Å. The Mn–F bond length is 2.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms.« less

Publication Date:
Other Number(s):
mp-766870
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; Mn5O9F; F-Mn-O
OSTI Identifier:
1297159
DOI:
10.17188/1297159

Citation Formats

The Materials Project. Materials Data on Mn5O9F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1297159.
The Materials Project. Materials Data on Mn5O9F by Materials Project. United States. doi:10.17188/1297159.
The Materials Project. 2020. "Materials Data on Mn5O9F by Materials Project". United States. doi:10.17188/1297159. https://www.osti.gov/servlets/purl/1297159. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1297159,
title = {Materials Data on Mn5O9F by Materials Project},
author = {The Materials Project},
abstractNote = {Mn5O9F is trigonal omega-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mn5O9F sheet oriented in the (1, 0, 0) direction. there are five inequivalent Mn+3.80+ sites. In the first Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the second Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. The Mn–F bond length is 2.30 Å. In the third Mn+3.80+ site, Mn+3.80+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. The Mn–F bond length is 2.02 Å. In the fifth Mn+3.80+ site, Mn+3.80+ is bonded to five O2- and one F1- atom to form edge-sharing MnO5F octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.95 Å. The Mn–F bond length is 2.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.80+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.80+ atoms.},
doi = {10.17188/1297159},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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