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

Title: Materials Data on Mn3(O2F)2 by Materials Project

Abstract

Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. Both Mn–F bond lengths are 2.05 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Mn–O bond lengths are 1.96 Å. Both Mn–F bond lengths are 2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn+3.33+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-763274
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; Mn3(O2F)2; F-Mn-O
OSTI Identifier:
1293368
DOI:
https://doi.org/10.17188/1293368

Citation Formats

The Materials Project. Materials Data on Mn3(O2F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293368.
The Materials Project. Materials Data on Mn3(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1293368
The Materials Project. 2020. "Materials Data on Mn3(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1293368. https://www.osti.gov/servlets/purl/1293368. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1293368,
title = {Materials Data on Mn3(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. Both Mn–F bond lengths are 2.05 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four equivalent O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. All Mn–O bond lengths are 1.96 Å. Both Mn–F bond lengths are 2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn+3.33+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.},
doi = {10.17188/1293368},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}