DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on MnOF by Materials Project

Abstract

MnOF is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Mn–O bond lengths are 1.97 Å. Both Mn–F bond lengths are 2.21 Å. In the second Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–O bond length. There are two shorter (2.05 Å) and two longer (2.07 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. Both Mn–O bond lengths aremore » 1.90 Å. All Mn–F bond lengths are 2.04 Å. In the fourth 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 48–52°. There is two shorter (1.94 Å) and one longer (1.98 Å) Mn–O bond length. There are two shorter (2.05 Å) and one longer (2.30 Å) Mn–F bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Mn–O bond lengths are 1.97 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Mn–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. There are four 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. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-763036
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; MnOF; F-Mn-O
OSTI Identifier:
1293135
DOI:
https://doi.org/10.17188/1293135

Citation Formats

The Materials Project. Materials Data on MnOF by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293135.
The Materials Project. Materials Data on MnOF by Materials Project. United States. doi:https://doi.org/10.17188/1293135
The Materials Project. 2020. "Materials Data on MnOF by Materials Project". United States. doi:https://doi.org/10.17188/1293135. https://www.osti.gov/servlets/purl/1293135. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1293135,
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/m space group. The structure is three-dimensional. there are five inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four equivalent O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Mn–O bond lengths are 1.97 Å. Both Mn–F bond lengths are 2.21 Å. In the second Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–O bond length. There are two shorter (2.05 Å) and two longer (2.07 Å) Mn–F bond lengths. In the third Mn3+ site, Mn3+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. Both Mn–O bond lengths are 1.90 Å. All Mn–F bond lengths are 2.04 Å. In the fourth 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 48–52°. There is two shorter (1.94 Å) and one longer (1.98 Å) Mn–O bond length. There are two shorter (2.05 Å) and one longer (2.30 Å) Mn–F bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO2F4 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Mn–O bond lengths are 1.97 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Mn–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted 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. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn3+ atoms. There are four 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. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn3+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn3+ atoms.},
doi = {10.17188/1293135},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}