U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Mn8O13F3 by Materials Project
Abstract
Mn8O13F3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are one shorter (2.05 Å) and one longer (2.11 Å) Mn–F bond lengths. In the second Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. The Mn–F bond length is 2.01 Å. In the third Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–O bond distances ranging from 1.86–2.04 Å. The Mn–F bond length is 1.94 Å. In the fourth Mn+3.62+ site, Mn+3.62+more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-850360
- 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; Mn8O13F3; F-Mn-O
- OSTI Identifier:
- 1308646
- DOI:
- https://doi.org/10.17188/1308646
Citation Formats
The Materials Project. Materials Data on Mn8O13F3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308646.
The Materials Project. Materials Data on Mn8O13F3 by Materials Project. United States. doi:https://doi.org/10.17188/1308646
The Materials Project. 2020.
"Materials Data on Mn8O13F3 by Materials Project". United States. doi:https://doi.org/10.17188/1308646. https://www.osti.gov/servlets/purl/1308646. Pub date:Thu Jun 04 00:00:00 EDT 2020
@article{osti_1308646,
title = {Materials Data on Mn8O13F3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn8O13F3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to four O2- and two F1- atoms to form a mixture of corner and edge-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. There are one shorter (2.05 Å) and one longer (2.11 Å) Mn–F bond lengths. In the second Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. The Mn–F bond length is 2.01 Å. In the third Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Mn–O bond distances ranging from 1.86–2.04 Å. The Mn–F bond length is 1.94 Å. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. There are one shorter (2.05 Å) and one longer (2.12 Å) Mn–F bond lengths. In the fifth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the sixth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO4F2 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. The Mn–F bond length is 2.05 Å. In the seventh Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form a mixture of corner and edge-sharing MnO5F octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. The Mn–F bond length is 2.20 Å. In the eighth Mn+3.62+ site, Mn+3.62+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Mn–O bond distances ranging from 1.85–2.08 Å. The Mn–F bond length is 1.94 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.62+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.62+ atoms.},
doi = {10.17188/1308646},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 00:00:00 EDT 2020},
month = {Thu Jun 04 00:00:00 EDT 2020}
}
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