U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on ThPbI6 by Materials Project
Abstract
ThPbI6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two ThPbI6 sheets oriented in the (0, 1, 0) direction. Th4+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Th–I bond distances ranging from 3.17–3.27 Å. Pb2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Pb–I bond distances ranging from 3.16–3.51 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Pb2+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms.
- Publication Date:
- Other Number(s):
- mp-1217396
- 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; I-Pb-Th; ThPbI6; crystal structure
- OSTI Identifier:
- 1676098
- DOI:
- https://doi.org/10.17188/1676098
Citation Formats
Materials Data on ThPbI6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1676098.
Materials Data on ThPbI6 by Materials Project. United States. doi:https://doi.org/10.17188/1676098
2020.
"Materials Data on ThPbI6 by Materials Project". United States. doi:https://doi.org/10.17188/1676098. https://www.osti.gov/servlets/purl/1676098. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1676098,
title = {Materials Data on ThPbI6 by Materials Project},
abstractNote = {ThPbI6 crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two ThPbI6 sheets oriented in the (0, 1, 0) direction. Th4+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Th–I bond distances ranging from 3.17–3.27 Å. Pb2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Pb–I bond distances ranging from 3.16–3.51 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent Pb2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Pb2+ atom. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pb2+ atoms. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms.},
doi = {10.17188/1676098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}