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Title: Materials Data on MnFe2Pb8F24 by Materials Project

Abstract

MnFe2Pb8F24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Mn–F bond distances ranging from 2.10–2.20 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Fe–F bond distances ranging from 1.95–2.00 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.36–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–2.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spreadmore » of Pb–F bond distances ranging from 2.42–3.07 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn2+, one Fe3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Mn2+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1201249
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; MnFe2Pb8F24; F-Fe-Mn-Pb
OSTI Identifier:
1677331
DOI:
https://doi.org/10.17188/1677331

Citation Formats

The Materials Project. Materials Data on MnFe2Pb8F24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1677331.
The Materials Project. Materials Data on MnFe2Pb8F24 by Materials Project. United States. doi:https://doi.org/10.17188/1677331
The Materials Project. 2020. "Materials Data on MnFe2Pb8F24 by Materials Project". United States. doi:https://doi.org/10.17188/1677331. https://www.osti.gov/servlets/purl/1677331. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1677331,
title = {Materials Data on MnFe2Pb8F24 by Materials Project},
author = {The Materials Project},
abstractNote = {MnFe2Pb8F24 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six F1- atoms to form MnF6 octahedra that share corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Mn–F bond distances ranging from 2.10–2.20 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Fe–F bond distances ranging from 1.95–2.00 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.36–2.89 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–2.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.46–2.83 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.42–3.07 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Mn2+, one Fe3+, and one Pb2+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Mn2+ and one Fe3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Fe3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two Pb2+ atoms. In the eighth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the ninth F1- site, F1- is bonded in a 1-coordinate geometry to one Mn2+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the twelfth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra.},
doi = {10.17188/1677331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}