U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Publication Date:
- Other Number(s):
- mp-554245
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ba-F-I-Pb; BaPb2IF5; crystal structure
- OSTI Identifier:
- 1267814
- DOI:
- https://doi.org/10.17188/1267814
Citation Formats
Materials Data on BaPb2IF5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1267814.
Materials Data on BaPb2IF5 by Materials Project. United States. doi:https://doi.org/10.17188/1267814
2020.
"Materials Data on BaPb2IF5 by Materials Project". United States. doi:https://doi.org/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},
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}
}