U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn6OF11 by Materials Project
Abstract
Mn6OF11 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. The Mn–O bond length is 2.01 Å. There are four shorter (2.14 Å) and one longer (2.20 Å) Mn–F bond lengths. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnOF5 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–F bond distances ranging from 2.13–2.17 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. Both Mn–O bond lengths are 2.04 Å. There are two shorter (2.16 Å) and two longer (2.24 Å) Mn–F bond lengths. In the fourthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-763941
- 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; Mn6OF11; F-Mn-O
- OSTI Identifier:
- 1272862
- DOI:
- https://doi.org/10.17188/1272862
Citation Formats
The Materials Project. Materials Data on Mn6OF11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272862.
The Materials Project. Materials Data on Mn6OF11 by Materials Project. United States. doi:https://doi.org/10.17188/1272862
The Materials Project. 2020.
"Materials Data on Mn6OF11 by Materials Project". United States. doi:https://doi.org/10.17188/1272862. https://www.osti.gov/servlets/purl/1272862. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1272862,
title = {Materials Data on Mn6OF11 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn6OF11 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnF6 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. The Mn–O bond length is 2.01 Å. There are four shorter (2.14 Å) and one longer (2.20 Å) Mn–F bond lengths. In the second Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with eight MnOF5 octahedra and edges with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–F bond distances ranging from 2.13–2.17 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. Both Mn–O bond lengths are 2.04 Å. There are two shorter (2.16 Å) and two longer (2.24 Å) Mn–F bond lengths. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–F bond distances ranging from 2.11–2.17 Å. O2- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.17+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.17+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.17+ atoms.},
doi = {10.17188/1272862},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}