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Title: Materials Data on Mn4O7F by Materials Project

Abstract

Mn4O7F is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. The Mn–F bond length is 2.16 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. The Mn–F bond length is 2.05 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. The Mn–F bond length is 2.03 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atomsmore » to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.75+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-765733
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; Mn4O7F; F-Mn-O
OSTI Identifier:
1296241
DOI:
10.17188/1296241

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn4O7F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296241.
Persson, Kristin, & Project, Materials. Materials Data on Mn4O7F by Materials Project. United States. doi:10.17188/1296241.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn4O7F by Materials Project". United States. doi:10.17188/1296241. https://www.osti.gov/servlets/purl/1296241. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1296241,
title = {Materials Data on Mn4O7F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn4O7F is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. The Mn–F bond length is 2.16 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form a mixture of edge and corner-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. The Mn–F bond length is 2.05 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.89–1.95 Å. The Mn–F bond length is 2.03 Å. In the fourth Mn+3.75+ site, Mn+3.75+ 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 49–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.75+ atoms.},
doi = {10.17188/1296241},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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