U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MnOF by Materials Project
Abstract
MnOF is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.97–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.16 Å. In the third 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 MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.23 Å) and onemore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-764450
- 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:
- 1294895
- DOI:
- https://doi.org/10.17188/1294895
Citation Formats
The Materials Project. Materials Data on MnOF by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1294895.
The Materials Project. Materials Data on MnOF by Materials Project. United States. doi:https://doi.org/10.17188/1294895
The Materials Project. 2020.
"Materials Data on MnOF by Materials Project". United States. doi:https://doi.org/10.17188/1294895. https://www.osti.gov/servlets/purl/1294895. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1294895,
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 Pc space group. The structure is three-dimensional. there are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There is one shorter (1.90 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 1.97–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.16 Å. In the third 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 MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are one shorter (2.23 Å) and one longer (2.24 Å) Mn–F bond lengths. In the fourth Mn3+ site, Mn3+ is bonded to three O2- and three F1- atoms to form a mixture of edge and corner-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Mn–O bond distances ranging from 1.94–2.11 Å. There are a spread of Mn–F bond distances ranging from 1.99–2.10 Å. 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 distorted trigonal planar geometry to three Mn3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar 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 3-coordinate geometry to three Mn3+ atoms.},
doi = {10.17188/1294895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}