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Title: Materials Data on NaFe2PbF9 by Materials Project

Abstract

NaPbFe2F9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent FeF6 octahedra and edges with four FeF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Na–F bond distances ranging from 2.27–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four FeF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–45°. There is two shorter (1.94 Å) and four longer (1.96 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is four shorter (1.95 Å) and two longer (1.99 Å) Fe–F bond length. Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.98 Å.more » There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Fe3+, and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Fe3+, and two equivalent Pb2+ atoms.« less

Publication Date:
Other Number(s):
mp-1210072
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; NaFe2PbF9; F-Fe-Na-Pb
OSTI Identifier:
1759483
DOI:
https://doi.org/10.17188/1759483

Citation Formats

The Materials Project. Materials Data on NaFe2PbF9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1759483.
The Materials Project. Materials Data on NaFe2PbF9 by Materials Project. United States. doi:https://doi.org/10.17188/1759483
The Materials Project. 2020. "Materials Data on NaFe2PbF9 by Materials Project". United States. doi:https://doi.org/10.17188/1759483. https://www.osti.gov/servlets/purl/1759483. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1759483,
title = {Materials Data on NaFe2PbF9 by Materials Project},
author = {The Materials Project},
abstractNote = {NaPbFe2F9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent FeF6 octahedra and edges with four FeF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Na–F bond distances ranging from 2.27–2.80 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with four FeF6 octahedra and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 19–45°. There is two shorter (1.94 Å) and four longer (1.96 Å) Fe–F bond length. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent FeF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There is four shorter (1.95 Å) and two longer (1.99 Å) Fe–F bond length. Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.55–2.98 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Fe3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Fe3+, and two equivalent Pb2+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Na1+, one Fe3+, and two equivalent Pb2+ atoms.},
doi = {10.17188/1759483},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}