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Title: Materials Data on Mn2OF3 by Materials Project

Abstract

Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. The Mn–O bond length is 1.96 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.12 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Mn–O bond length is 1.99 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.14 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. The Mn–O bond length is 2.00 Å. There are one shorter (2.12 Å) and four longermore » (2.15 Å) Mn–F bond lengths. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. Both Mn–O bond lengths are 2.00 Å. There are two shorter (2.17 Å) and two longer (2.18 Å) Mn–F bond lengths. In the fifth Mn+2.50+ site, Mn+2.50+ 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 48–54°. There is one shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.18 Å. In the sixth Mn+2.50+ site, Mn+2.50+ 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 44–56°. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.11–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.« less

Publication Date:
Other Number(s):
mp-850904
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; Mn2OF3; F-Mn-O
OSTI Identifier:
1308816
DOI:
https://doi.org/10.17188/1308816

Citation Formats

The Materials Project. Materials Data on Mn2OF3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308816.
The Materials Project. Materials Data on Mn2OF3 by Materials Project. United States. doi:https://doi.org/10.17188/1308816
The Materials Project. 2020. "Materials Data on Mn2OF3 by Materials Project". United States. doi:https://doi.org/10.17188/1308816. https://www.osti.gov/servlets/purl/1308816. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308816,
title = {Materials Data on Mn2OF3 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn2OF3 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are six inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. The Mn–O bond length is 1.96 Å. There are a spread of Mn–F bond distances ranging from 2.10–2.12 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight MnO2F4 octahedra and edges with two MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Mn–O bond length is 1.99 Å. There are a spread of Mn–F bond distances ranging from 2.12–2.14 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to one O2- and five F1- atoms to form MnOF5 octahedra that share corners with eight equivalent MnO2F4 octahedra and edges with two equivalent MnOF5 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. The Mn–O bond length is 2.00 Å. There are one shorter (2.12 Å) and four longer (2.15 Å) Mn–F bond lengths. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to two equivalent O2- and four F1- atoms to form MnO2F4 octahedra that share corners with eight equivalent MnOF5 octahedra and edges with two equivalent MnO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. Both Mn–O bond lengths are 2.00 Å. There are two shorter (2.17 Å) and two longer (2.18 Å) Mn–F bond lengths. In the fifth Mn+2.50+ site, Mn+2.50+ 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 48–54°. There is one shorter (1.95 Å) and one longer (1.96 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.12–2.18 Å. In the sixth Mn+2.50+ site, Mn+2.50+ 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 44–56°. There is one shorter (1.97 Å) and one longer (1.98 Å) Mn–O bond length. There are a spread of Mn–F bond distances ranging from 2.11–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mn+2.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+2.50+ atoms.},
doi = {10.17188/1308816},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}