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Title: Materials Data on Mn6O7F5 by Materials Project

Abstract

Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.17+ sites. In the first 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 MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. There are one shorter (1.97 Å) and one longer (2.21 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. There are two shorter (2.09 Å) and one longer (2.12 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 MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.06more » Å. There are one shorter (1.99 Å) and one longer (2.21 Å) Mn–F bond lengths. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.15 Å. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. In the sixth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.14 Å. In the seventh Mn+3.17+ site, Mn+3.17+ 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 45–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Mn–F bond lengths. In the eighth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.15 Å. In the ninth Mn+3.17+ site, Mn+3.17+ 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 46–62°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Mn–F bond lengths. In the tenth 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 42–59°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. There are one shorter (1.98 Å) and one longer (2.06 Å) Mn–F bond lengths. In the eleventh Mn+3.17+ site, Mn+3.17+ 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 42–59°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. There are one shorter (1.98 Å) and one longer (2.05 Å) Mn–F bond lengths. In the twelfth 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 MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.14 Å. There are fourteen 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. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate 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 3-coordinate geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-850976
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:
1272821
DOI:
https://doi.org/10.17188/1272821

Citation Formats

The Materials Project. Materials Data on Mn6O7F5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1272821.
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The Materials Project. Materials Data on Mn6O7F5 by Materials Project. United States. doi:https://doi.org/10.17188/1272821
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The Materials Project. 2020. "Materials Data on Mn6O7F5 by Materials Project". United States. doi:https://doi.org/10.17188/1272821. https://www.osti.gov/servlets/purl/1272821. Pub date:Thu Apr 30 00:00:00 EDT 2020
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@article{osti_1272821,
title = {Materials Data on Mn6O7F5 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn6O7F5 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+3.17+ sites. In the first 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 MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. There are one shorter (1.97 Å) and one longer (2.21 Å) Mn–F bond lengths. In the second Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. There are two shorter (2.09 Å) and one longer (2.12 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 MnO4F2 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. There are one shorter (1.99 Å) and one longer (2.21 Å) Mn–F bond lengths. In the fourth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Mn–O bond distances ranging from 1.94–2.04 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.15 Å. In the fifth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.13 Å. In the sixth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.14 Å. In the seventh Mn+3.17+ site, Mn+3.17+ 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 45–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.04 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Mn–F bond lengths. In the eighth Mn+3.17+ site, Mn+3.17+ is bonded to three O2- and three F1- atoms to form a mixture of corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are a spread of Mn–F bond distances ranging from 2.01–2.15 Å. In the ninth Mn+3.17+ site, Mn+3.17+ 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 46–62°. There are a spread of Mn–O bond distances ranging from 1.95–2.03 Å. There are one shorter (2.11 Å) and one longer (2.14 Å) Mn–F bond lengths. In the tenth 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 42–59°. There are a spread of Mn–O bond distances ranging from 1.88–2.00 Å. There are one shorter (1.98 Å) and one longer (2.06 Å) Mn–F bond lengths. In the eleventh Mn+3.17+ site, Mn+3.17+ 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 42–59°. There are a spread of Mn–O bond distances ranging from 1.87–2.00 Å. There are one shorter (1.98 Å) and one longer (2.05 Å) Mn–F bond lengths. In the twelfth 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 MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Mn–O bond distances ranging from 1.94–2.03 Å. There are a spread of Mn–F bond distances ranging from 2.00–2.14 Å. There are fourteen 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. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. There are ten inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate 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 3-coordinate geometry to three Mn+3.17+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.17+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms. In the tenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.17+ atoms.},
doi = {10.17188/1272821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}
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DOI: https://doi.org/10.17188/1272821
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