U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn2OF3 by Materials Project
Abstract
Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.03 Å. There are two shorter (2.06 Å) and two longer (2.14 Å) Mn–F bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.07 Å. All Mn–F bond lengths are 2.11 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.02 Å) and four longer (2.13 Å) Mn–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are two inequivalent F1- sites.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-775020
- 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; Mn2OF3; F-Mn-O
- OSTI Identifier:
- 1302722
- DOI:
- https://doi.org/10.17188/1302722
Citation Formats
The Materials Project. Materials Data on Mn2OF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1302722.
The Materials Project. Materials Data on Mn2OF3 by Materials Project. United States. doi:https://doi.org/10.17188/1302722
The Materials Project. 2020.
"Materials Data on Mn2OF3 by Materials Project". United States. doi:https://doi.org/10.17188/1302722. https://www.osti.gov/servlets/purl/1302722. Pub date:Mon Aug 03 00:00:00 EDT 2020
@article{osti_1302722,
title = {Materials Data on Mn2OF3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.03 Å. There are two shorter (2.06 Å) and two longer (2.14 Å) Mn–F bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four equivalent F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. Both Mn–O bond lengths are 2.07 Å. All Mn–F bond lengths are 2.11 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.02 Å) and four longer (2.13 Å) Mn–F bond lengths. O2- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.},
doi = {10.17188/1302722},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Mon Aug 03 00:00:00 EDT 2020},
month = {Mon Aug 03 00:00:00 EDT 2020}
}