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

Title: Materials Data on Mn6O5F7 by Materials Project

Abstract

Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.32 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.19 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. Both Mn–O bond lengths are 1.92 Å.more » There are a spread of Mn–F bond distances ranging from 2.01–2.17 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There is two shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.21 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. 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 2.07–2.15 Å. In the sixth Mn+2.83+ site, Mn+2.83+ 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 43–60°. There are one shorter (2.02 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-778751
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; Mn6O5F7; F-Mn-O
OSTI Identifier:
1305748
DOI:
https://doi.org/10.17188/1305748

Citation Formats

The Materials Project. Materials Data on Mn6O5F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1305748.
Copy to clipboard
The Materials Project. Materials Data on Mn6O5F7 by Materials Project. United States. doi:https://doi.org/10.17188/1305748
Copy to clipboard
The Materials Project. 2020. "Materials Data on Mn6O5F7 by Materials Project". United States. doi:https://doi.org/10.17188/1305748. https://www.osti.gov/servlets/purl/1305748. Pub date:Thu Jun 04 00:00:00 EDT 2020
Copy to clipboard
@article{osti_1305748,
title = {Materials Data on Mn6O5F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form distorted MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.07–2.32 Å. In the second Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Mn–O bond distances ranging from 1.99–2.09 Å. There are a spread of Mn–F bond distances ranging from 2.08–2.19 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. Both Mn–O bond lengths are 1.92 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.17 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There is two shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.21 Å. In the fifth Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. 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 2.07–2.15 Å. In the sixth Mn+2.83+ site, Mn+2.83+ 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 43–60°. There are one shorter (2.02 Å) and one longer (2.04 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.06–2.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms.},
doi = {10.17188/1305748},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}
Copy to clipboard
Dataset:
View Dataset
DOI: https://doi.org/10.17188/1305748
Save / Share:
Export Metadata
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.

Similar records in DOE Data Explorer and OSTI.GOV collections: