U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn6O7F5 by Materials Project
Abstract
Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is two shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.12 Å. In the second Mn+3.17+ site, Mn+3.17+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. Both Mn–O bond lengths are 1.90 Å. There are two shorter (2.04 Å) and two longer (2.05 Å) Mn–F bond lengths. In the third Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.96 Å)more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-764103
- 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; Mn6O7F5; F-Mn-O
- OSTI Identifier:
- 1294395
- DOI:
- https://doi.org/10.17188/1294395
Citation Formats
The Materials Project. Materials Data on Mn6O7F5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1294395.
The Materials Project. Materials Data on Mn6O7F5 by Materials Project. United States. doi:https://doi.org/10.17188/1294395
The Materials Project. 2020.
"Materials Data on Mn6O7F5 by Materials Project". United States. doi:https://doi.org/10.17188/1294395. https://www.osti.gov/servlets/purl/1294395. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1294395,
title = {Materials Data on Mn6O7F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+3.17+ sites. In the first Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is two shorter (1.92 Å) and one longer (1.93 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.12 Å. In the second Mn+3.17+ site, Mn+3.17+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO4F2 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. Both Mn–O bond lengths are 1.90 Å. There are two shorter (2.04 Å) and two longer (2.05 Å) Mn–F bond lengths. In the third Mn+3.17+ site, Mn+3.17+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.96 Å) and two longer (1.97 Å) Mn–O bond length. There are one shorter (2.18 Å) and one longer (2.24 Å) Mn–F bond lengths. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There is four shorter (1.94 Å) and one longer (2.04 Å) Mn–O bond length. The Mn–F bond length is 2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms.},
doi = {10.17188/1294395},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}