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 orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Mn–O bond length is 2.01 Å. There are one shorter (2.14 Å) and four longer (2.16 Å) Mn–F bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.17 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763007
- 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:
- 1293106
- DOI:
- https://doi.org/10.17188/1293106
Citation Formats
The Materials Project. Materials Data on Mn2OF3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1293106.
The Materials Project. Materials Data on Mn2OF3 by Materials Project. United States. doi:https://doi.org/10.17188/1293106
The Materials Project. 2020.
"Materials Data on Mn2OF3 by Materials Project". United States. doi:https://doi.org/10.17188/1293106. https://www.osti.gov/servlets/purl/1293106. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1293106,
title = {Materials Data on Mn2OF3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. The Mn–O bond length is 2.01 Å. There are one shorter (2.14 Å) and four longer (2.16 Å) Mn–F bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. The Mn–O bond length is 2.00 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.17 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There is one shorter (1.94 Å) and one longer (1.95 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.10–2.19 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. Both Mn–O bond lengths are 1.97 Å. There are two shorter (2.07 Å) and two longer (2.16 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 Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. There are four 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. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms.},
doi = {10.17188/1293106},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}