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Title: Materials Data on Pb7(ClF6)2 by Materials Project

Abstract

Pb7F12Cl2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and five F1- atoms. Both Pb–Cl bond lengths are 3.18 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Pb–Cl bond lengths are 3.30 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.54 Å) and six longer (2.75 Å) Pb–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Pb2+ and nine F1- atoms. There are three shorter (3.42 Å) and six longer (3.44 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Pb2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distortedmore » trigonal non-coplanar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded to four Pb2+ and two equivalent Cl1- atoms to form a mixture of edge, corner, and face-sharing FPb4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ and one Cl1- atom to form a mixture of distorted edge, corner, and face-sharing FPb4Cl tetrahedra.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-27581
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; Pb7(ClF6)2; Cl-F-Pb
OSTI Identifier:
1201797
DOI:
10.17188/1201797

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Pb7(ClF6)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1201797.
Persson, Kristin, & Project, Materials. Materials Data on Pb7(ClF6)2 by Materials Project. United States. doi:10.17188/1201797.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Pb7(ClF6)2 by Materials Project". United States. doi:10.17188/1201797. https://www.osti.gov/servlets/purl/1201797. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1201797,
title = {Materials Data on Pb7(ClF6)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Pb7F12Cl2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to two equivalent Cl1- and five F1- atoms. Both Pb–Cl bond lengths are 3.18 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.80 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Pb–Cl bond lengths are 3.30 Å. There are a spread of Pb–F bond distances ranging from 2.42–2.80 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.54 Å) and six longer (2.75 Å) Pb–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent Pb2+ and nine F1- atoms. There are three shorter (3.42 Å) and six longer (3.44 Å) Cl–F bond lengths. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Pb2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded to four Pb2+ and two equivalent Cl1- atoms to form a mixture of edge, corner, and face-sharing FPb4Cl2 tetrahedra. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ and one Cl1- atom to form a mixture of distorted edge, corner, and face-sharing FPb4Cl tetrahedra.},
doi = {10.17188/1201797},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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