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Title: Materials Data on BaPb2IF5 by Materials Project

Abstract

BaPb2IF5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of distorted corner and face-sharing BaF12 cuboctahedra. There are eight shorter (2.83 Å) and four longer (3.09 Å) Ba–F bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent I1- and four equivalent F1- atoms. All Pb–I bond lengths are 3.64 Å. All Pb–F bond lengths are 2.41 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent I1- and five F1- atoms. All Pb–I bond lengths are 3.88 Å. There are one shorter (2.32 Å) and four longer (2.44 Å) Pb–F bond lengths. I1- is bonded in a 4-coordinate geometry to eight Pb2+ and eight equivalent F1- atoms. All I–F bond lengths are 3.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Pb2+ atom. In the second F1- site, F1- is bonded to two equivalent Ba2+, two Pb2+, and two equivalent I1- atoms to form a mixture of distortedmore » corner, edge, and face-sharing FBa2Pb2I2 tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554245
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; BaPb2IF5; Ba-F-I-Pb
OSTI Identifier:
1267814
DOI:
10.17188/1267814

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaPb2IF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267814.
Persson, Kristin, & Project, Materials. Materials Data on BaPb2IF5 by Materials Project. United States. doi:10.17188/1267814.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaPb2IF5 by Materials Project". United States. doi:10.17188/1267814. https://www.osti.gov/servlets/purl/1267814. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1267814,
title = {Materials Data on BaPb2IF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaPb2IF5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve F1- atoms to form a mixture of distorted corner and face-sharing BaF12 cuboctahedra. There are eight shorter (2.83 Å) and four longer (3.09 Å) Ba–F bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four equivalent I1- and four equivalent F1- atoms. All Pb–I bond lengths are 3.64 Å. All Pb–F bond lengths are 2.41 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent I1- and five F1- atoms. All Pb–I bond lengths are 3.88 Å. There are one shorter (2.32 Å) and four longer (2.44 Å) Pb–F bond lengths. I1- is bonded in a 4-coordinate geometry to eight Pb2+ and eight equivalent F1- atoms. All I–F bond lengths are 3.90 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one Pb2+ atom. In the second F1- site, F1- is bonded to two equivalent Ba2+, two Pb2+, and two equivalent I1- atoms to form a mixture of distorted corner, edge, and face-sharing FBa2Pb2I2 tetrahedra.},
doi = {10.17188/1267814},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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