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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 P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–F bond lengths are 2.19 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) Mn–F bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–F bond lengths are 2.10 Å. In the fourth Mn+3.33+ site, Mn+3.33+ ismore » bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Mn–F bond lengths. There are four 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 trigonal planar geometry to three Mn+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-781677
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:
1307529
DOI:
10.17188/1307529

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Mn3(O2F)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1307529.
Persson, Kristin, & Project, Materials. Materials Data on Mn3(O2F)2 by Materials Project. United States. doi:10.17188/1307529.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Mn3(O2F)2 by Materials Project". United States. doi:10.17188/1307529. https://www.osti.gov/servlets/purl/1307529. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1307529,
title = {Materials Data on Mn3(O2F)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Mn3(O2F)2 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–F bond lengths are 2.19 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. There are one shorter (2.07 Å) and one longer (2.08 Å) Mn–F bond lengths. In the third Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is two shorter (1.98 Å) and two longer (2.00 Å) Mn–O bond length. Both Mn–F bond lengths are 2.10 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to four O2- and two F1- atoms to form a mixture of edge and corner-sharing MnO4F2 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. There are one shorter (2.03 Å) and one longer (2.05 Å) Mn–F bond lengths. There are four 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 trigonal planar geometry to three Mn+3.33+ atoms. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate 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.},
doi = {10.17188/1307529},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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