U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCaI4 by Materials Project
Abstract
BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are six shorter (3.58 Å) and two longer (3.62 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.29 Å) and six longer (3.47 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form a mixture of edge and corner-sharing IBa3Ca tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Ca2+ atoms to form a mixture of edge and corner-sharing IBaCa3 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-757070
- 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-Ca-I; BaCaI4; crystal structure
- OSTI Identifier:
- 1290693
- DOI:
- https://doi.org/10.17188/1290693
Citation Formats
Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290693.
Materials Data on BaCaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1290693
2020.
"Materials Data on BaCaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1290693. https://www.osti.gov/servlets/purl/1290693. Pub date:Mon Jul 20 04:00:00 UTC 2020
@article{osti_1290693,
title = {Materials Data on BaCaI4 by Materials Project},
abstractNote = {BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are six shorter (3.58 Å) and two longer (3.62 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.29 Å) and six longer (3.47 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form a mixture of edge and corner-sharing IBa3Ca tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Ca2+ atoms to form a mixture of edge and corner-sharing IBaCa3 tetrahedra.},
doi = {10.17188/1290693},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}