U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaSrI4 by Materials Project
Abstract
BaSrI4 is Fluorite-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 (3.61 Å) and two longer (3.63 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.45 Å) and six longer (3.55 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Sr2+ atoms to form a mixture of edge and corner-sharing IBaSr3 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-754852
- 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-I-Sr; BaSrI4; crystal structure
- OSTI Identifier:
- 1289605
- DOI:
- https://doi.org/10.17188/1289605
Citation Formats
Materials Data on BaSrI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289605.
Materials Data on BaSrI4 by Materials Project. United States. doi:https://doi.org/10.17188/1289605
2020.
"Materials Data on BaSrI4 by Materials Project". United States. doi:https://doi.org/10.17188/1289605. https://www.osti.gov/servlets/purl/1289605. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1289605,
title = {Materials Data on BaSrI4 by Materials Project},
abstractNote = {BaSrI4 is Fluorite-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 (3.61 Å) and two longer (3.63 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.45 Å) and six longer (3.55 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Sr2+ atoms to form a mixture of edge and corner-sharing IBaSr3 tetrahedra.},
doi = {10.17188/1289605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}