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Title: Materials Data on Mn12O7F17 by Materials Project

Abstract

Mn12O7F17 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is one shorter (1.93 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is one shorter (1.93 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.06–2.18 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are one shorter (1.97 Å) and one longer (2.06 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.04–2.18more » Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There is one shorter (1.92 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.34 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are one shorter (2.01 Å) and one longer (2.03 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.14–2.28 Å. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–F bond distances ranging from 2.06–2.19 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is one shorter (1.98 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.23 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are one shorter (2.04 Å) and one longer (2.07 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.10–2.17 Å. In the ninth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are one shorter (2.09 Å) and one longer (2.12 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.17 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There is one shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.17 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-850520
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; Mn12O7F17; F-Mn-O
OSTI Identifier:
1308750
DOI:
https://doi.org/10.17188/1308750

Citation Formats

The Materials Project. Materials Data on Mn12O7F17 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308750.
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The Materials Project. Materials Data on Mn12O7F17 by Materials Project. United States. doi:https://doi.org/10.17188/1308750
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The Materials Project. 2020. "Materials Data on Mn12O7F17 by Materials Project". United States. doi:https://doi.org/10.17188/1308750. https://www.osti.gov/servlets/purl/1308750. Pub date:Fri Jun 05 00:00:00 EDT 2020
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@article{osti_1308750,
title = {Materials Data on Mn12O7F17 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn12O7F17 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn+2.58+ sites. In the first Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There is one shorter (1.93 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.20 Å. In the second Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There is one shorter (1.93 Å) and one longer (2.00 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.06–2.18 Å. In the third Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are one shorter (1.97 Å) and one longer (2.06 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.04–2.18 Å. In the fourth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of distorted corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There is one shorter (1.92 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.04–2.34 Å. In the fifth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnOF5 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are one shorter (2.01 Å) and one longer (2.03 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.14–2.28 Å. In the sixth Mn+2.58+ site, Mn+2.58+ is bonded to six F1- atoms to form a mixture of corner and edge-sharing MnF6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Mn–F bond distances ranging from 2.06–2.19 Å. In the seventh Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There is one shorter (1.98 Å) and one longer (1.99 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.23 Å. In the eighth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are one shorter (2.04 Å) and one longer (2.07 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.10–2.17 Å. In the ninth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There is one shorter (1.93 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.08–2.22 Å. In the tenth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are one shorter (2.09 Å) and one longer (2.12 Å) Mn–O bond lengths. There are a spread of Mn–F bond distances ranging from 2.09–2.16 Å. In the eleventh Mn+2.58+ site, Mn+2.58+ is bonded to one O2- and five F1- atoms to form a mixture of corner and edge-sharing MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. The Mn–O bond length is 2.07 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.17 Å. In the twelfth Mn+2.58+ site, Mn+2.58+ is bonded to two O2- and four F1- atoms to form a mixture of corner and edge-sharing MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There is one shorter (1.92 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.03–2.17 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. There are seventeen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the second F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Mn+2.58+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.58+ atoms. In the seventeenth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.58+ atoms.},
doi = {10.17188/1308750},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jun 05 00:00:00 EDT 2020},
month = {Fri Jun 05 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1308750
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