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Title: Materials Data on BaPb2BrF5 by Materials Project

Abstract

BaPb2BrF5 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 (3.05 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 Br1- and four equivalent F1- atoms. All Pb–Br bond lengths are 3.50 Å. All Pb–F bond lengths are 2.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent Br1- and five F1- atoms. All Pb–Br bond lengths are 3.74 Å. There are one shorter (2.33 Å) and four longer (2.43 Å) Pb–F bond lengths. Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. 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+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FBa2Pb2 tetrahedra.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554116
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; BaPb2BrF5; Ba-Br-F-Pb
OSTI Identifier:
1267747
DOI:
10.17188/1267747

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaPb2BrF5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1267747.
Persson, Kristin, & Project, Materials. Materials Data on BaPb2BrF5 by Materials Project. United States. doi:10.17188/1267747.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaPb2BrF5 by Materials Project". United States. doi:10.17188/1267747. https://www.osti.gov/servlets/purl/1267747. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1267747,
title = {Materials Data on BaPb2BrF5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaPb2BrF5 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 (3.05 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 Br1- and four equivalent F1- atoms. All Pb–Br bond lengths are 3.50 Å. All Pb–F bond lengths are 2.40 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to four equivalent Br1- and five F1- atoms. All Pb–Br bond lengths are 3.74 Å. There are one shorter (2.33 Å) and four longer (2.43 Å) Pb–F bond lengths. Br1- is bonded in a 8-coordinate geometry to eight Pb2+ atoms. 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+ and two Pb2+ atoms to form a mixture of distorted corner and edge-sharing FBa2Pb2 tetrahedra.},
doi = {10.17188/1267747},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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