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Title: Materials Data on Mn6O5F7 by Materials Project

Abstract

Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (2.07 Å) and two longer (2.11 Å) Mn–F bond lengths. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is one shorter (1.89 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.20 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–Omore » bond distances ranging from 1.96–2.00 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are two shorter (1.97 Å) and one longer (2.06 Å) Mn–O bond lengths. There are one shorter (2.12 Å) and two longer (2.19 Å) Mn–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms.« less

Publication Date:
Other Number(s):
mp-780116
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Mn6O5F7; F-Mn-O
OSTI Identifier:
1306832
DOI:
10.17188/1306832

Citation Formats

The Materials Project. Materials Data on Mn6O5F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306832.
The Materials Project. Materials Data on Mn6O5F7 by Materials Project. United States. doi:10.17188/1306832.
The Materials Project. 2020. "Materials Data on Mn6O5F7 by Materials Project". United States. doi:10.17188/1306832. https://www.osti.gov/servlets/purl/1306832. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1306832,
title = {Materials Data on Mn6O5F7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn6O5F7 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Mn+2.83+ sites. In the first Mn+2.83+ site, Mn+2.83+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnO3F3 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. Both Mn–O bond lengths are 1.96 Å. There are two shorter (2.07 Å) and two longer (2.11 Å) Mn–F bond lengths. In the second Mn+2.83+ site, Mn+2.83+ is bonded to two O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is one shorter (1.89 Å) and one longer (1.94 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.02–2.20 Å. In the third Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. There are a spread of Mn–F bond distances ranging from 2.09–2.20 Å. In the fourth Mn+2.83+ site, Mn+2.83+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are two shorter (1.97 Å) and one longer (2.06 Å) Mn–O bond lengths. There are one shorter (2.12 Å) and two longer (2.19 Å) Mn–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.83+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.83+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.83+ atoms.},
doi = {10.17188/1306832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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