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Title: Materials Data on MnOF by Materials Project

Abstract

MnOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are two shorter (1.95 Å) and two longer (2.11 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.15 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Mn–O bond lengths are 1.94 Å. There are two shorter (1.92 Å) and two longer (2.14 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Mn–O bondmore » distances ranging from 1.96–1.99 Å. There are one shorter (2.02 Å) and two longer (2.10 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms.« less

Publication Date:
Other Number(s):
mp-777499
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; MnOF; F-Mn-O
OSTI Identifier:
1305123
DOI:
10.17188/1305123

Citation Formats

The Materials Project. Materials Data on MnOF by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1305123.
The Materials Project. Materials Data on MnOF by Materials Project. United States. doi:10.17188/1305123.
The Materials Project. 2017. "Materials Data on MnOF by Materials Project". United States. doi:10.17188/1305123. https://www.osti.gov/servlets/purl/1305123. Pub date:Fri Jun 23 00:00:00 EDT 2017
@article{osti_1305123,
title = {Materials Data on MnOF by Materials Project},
author = {The Materials Project},
abstractNote = {MnOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are two shorter (1.95 Å) and two longer (2.11 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.15 Å. In the second Mn3+ site, Mn3+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Mn–O bond lengths are 1.94 Å. There are two shorter (1.92 Å) and two longer (2.14 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. There are one shorter (2.02 Å) and two longer (2.10 Å) Mn–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms.},
doi = {10.17188/1305123},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {6}
}

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