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Title: Materials Data on Fe3Pb8F24 by Materials Project

Abstract

Fe3Pb8F24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Fe–F bond distances ranging from 2.02–2.18 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Fe–F bond distances ranging from 1.95–1.99 Å. There are four inequivalent Pb2+ sites. In the first 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 2.44–3.06 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 2.43–2.63 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 2.47–2.82 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There aremore » a spread of Pb–F bond distances ranging from 2.38–2.81 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe+2.67+ and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe+2.67+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-735822
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; Fe3Pb8F24; F-Fe-Pb
OSTI Identifier:
1287844
DOI:
10.17188/1287844

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Fe3Pb8F24 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287844.
Persson, Kristin, & Project, Materials. Materials Data on Fe3Pb8F24 by Materials Project. United States. doi:10.17188/1287844.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Fe3Pb8F24 by Materials Project". United States. doi:10.17188/1287844. https://www.osti.gov/servlets/purl/1287844. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1287844,
title = {Materials Data on Fe3Pb8F24 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Fe3Pb8F24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Fe–F bond distances ranging from 2.02–2.18 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Fe–F bond distances ranging from 1.95–1.99 Å. There are four inequivalent Pb2+ sites. In the first 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 2.44–3.06 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 2.43–2.63 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 2.47–2.82 Å. In the fourth 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 2.38–2.81 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the second F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two equivalent Pb2+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Fe+2.67+ and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe+2.67+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a distorted single-bond geometry to one Fe+2.67+ and two Pb2+ atoms.},
doi = {10.17188/1287844},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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