U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CsCaI3 by Materials Project
Abstract
CsCaI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.93–4.19 Å. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.07–3.22 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Ca2+ atom.
- Publication Date:
- Other Number(s):
- mp-998428
- 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-Cs-I; CsCaI3; crystal structure
- OSTI Identifier:
- 1317331
- DOI:
- https://doi.org/10.17188/1317331
Citation Formats
Materials Data on CsCaI3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1317331.
Materials Data on CsCaI3 by Materials Project. United States. doi:https://doi.org/10.17188/1317331
2020.
"Materials Data on CsCaI3 by Materials Project". United States. doi:https://doi.org/10.17188/1317331. https://www.osti.gov/servlets/purl/1317331. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1317331,
title = {Materials Data on CsCaI3 by Materials Project},
abstractNote = {CsCaI3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.93–4.19 Å. Ca2+ is bonded to six I1- atoms to form edge-sharing CaI6 octahedra. There are a spread of Ca–I bond distances ranging from 3.07–3.22 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Ca2+ atom.},
doi = {10.17188/1317331},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}