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Title: Materials Data on Mn3(O2F)2 by Materials Project

Abstract

Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. The Mn–F bond length is 2.39 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. There are one shorter (2.18 Å) and one longer (2.21 Å) Mn–F bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.00more » Å. The Mn–F bond length is 2.24 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are a spread of Mn–F bond distances ranging from 1.96–2.09 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Mn–O bond distances ranging from 1.85–1.92 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mn–F bond lengths. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are a spread of Mn–F bond distances ranging from 1.97–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.« less

Publication Date:
Other Number(s):
mp-763176
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; Mn3(O2F)2; F-Mn-O
OSTI Identifier:
1293270
DOI:
https://doi.org/10.17188/1293270

Citation Formats

The Materials Project. Materials Data on Mn3(O2F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1293270.
The Materials Project. Materials Data on Mn3(O2F)2 by Materials Project. United States. doi:https://doi.org/10.17188/1293270
The Materials Project. 2020. "Materials Data on Mn3(O2F)2 by Materials Project". United States. doi:https://doi.org/10.17188/1293270. https://www.osti.gov/servlets/purl/1293270. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1293270,
title = {Materials Data on Mn3(O2F)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. The Mn–F bond length is 2.39 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mn–O bond distances ranging from 1.94–1.96 Å. There are one shorter (2.18 Å) and one longer (2.21 Å) Mn–F bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to five O2- and one F1- atom to form MnO5F octahedra that share corners with eight MnO3F3 octahedra and edges with two MnO5F octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. The Mn–F bond length is 2.24 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. There are a spread of Mn–F bond distances ranging from 1.96–2.09 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form MnO4F2 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Mn–O bond distances ranging from 1.85–1.92 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mn–F bond lengths. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to three O2- and three F1- atoms to form MnO3F3 octahedra that share corners with eight MnO5F octahedra and edges with two MnO3F3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.94 Å. There are a spread of Mn–F bond distances ranging from 1.97–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms.},
doi = {10.17188/1293270},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}