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

Title: Materials Data on Mn2O3F by Materials Project

Abstract

Mn2O3F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.87 Å) and four longer (1.93 Å) Mn–O bond length. The Mn–F bond length is 1.95 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–F bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. F1- is bonded in a 3-coordinate geometrymore » to three Mn+3.50+ atoms.« less

Publication Date:
Other Number(s):
mp-1176477
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mn2O3F; F-Mn-O
OSTI Identifier:
1681482
DOI:
https://doi.org/10.17188/1681482

Citation Formats

The Materials Project. Materials Data on Mn2O3F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1681482.
The Materials Project. Materials Data on Mn2O3F by Materials Project. United States. doi:https://doi.org/10.17188/1681482
The Materials Project. 2020. "Materials Data on Mn2O3F by Materials Project". United States. doi:https://doi.org/10.17188/1681482. https://www.osti.gov/servlets/purl/1681482. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1681482,
title = {Materials Data on Mn2O3F by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2O3F is zeta iron carbide-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is one shorter (1.87 Å) and four longer (1.93 Å) Mn–O bond length. The Mn–F bond length is 1.95 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with eight equivalent MnO5F octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There is two shorter (1.93 Å) and two longer (1.94 Å) Mn–O bond length. Both Mn–F bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. F1- is bonded in a 3-coordinate geometry to three Mn+3.50+ atoms.},
doi = {10.17188/1681482},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}