U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaPbI4 by Materials Project
Abstract
CaPbI4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CaPbI4 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent PbI6 octahedra. All Ca–I bond lengths are 3.17 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four equivalent CaI6 octahedra. All Pb–I bond lengths are 3.26 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms.
- Publication Date:
- Other Number(s):
- mp-754540
- 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; Ca-I-Pb; CaPbI4; crystal structure
- OSTI Identifier:
- 1289466
- DOI:
- https://doi.org/10.17188/1289466
Citation Formats
Materials Data on CaPbI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289466.
Materials Data on CaPbI4 by Materials Project. United States. doi:https://doi.org/10.17188/1289466
2020.
"Materials Data on CaPbI4 by Materials Project". United States. doi:https://doi.org/10.17188/1289466. https://www.osti.gov/servlets/purl/1289466. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1289466,
title = {Materials Data on CaPbI4 by Materials Project},
abstractNote = {CaPbI4 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one CaPbI4 sheet oriented in the (1, 0, 0) direction. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent PbI6 octahedra. All Ca–I bond lengths are 3.17 Å. Pb2+ is bonded to six I1- atoms to form PbI6 octahedra that share edges with two equivalent PbI6 octahedra and edges with four equivalent CaI6 octahedra. All Pb–I bond lengths are 3.26 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and one Pb2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Ca2+ and two equivalent Pb2+ atoms.},
doi = {10.17188/1289466},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}