U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-27581
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Pb7(ClF6)2; Cl-F-Pb
- OSTI Identifier:
- 1201797
- DOI:
- https://doi.org/10.17188/1201797
Citation Formats
The Materials Project. Materials Data on Pb7(ClF6)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1201797.
The Materials Project. Materials Data on Pb7(ClF6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1201797
The Materials Project. 2020.
"Materials Data on Pb7(ClF6)2 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}