U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaSrI4 by Materials Project
Abstract
BaSrI4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–4.18 Å. Sr2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.28–3.55 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form distorted corner-sharing IBa2Sr2 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-1178507
- 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:
- 1698737
- DOI:
- https://doi.org/10.17188/1698737
Citation Formats
Materials Data on BaSrI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1698737.
Materials Data on BaSrI4 by Materials Project. United States. doi:https://doi.org/10.17188/1698737
2020.
"Materials Data on BaSrI4 by Materials Project". United States. doi:https://doi.org/10.17188/1698737. https://www.osti.gov/servlets/purl/1698737. Pub date:Thu Apr 30 04:00:00 UTC 2020
@article{osti_1698737,
title = {Materials Data on BaSrI4 by Materials Project},
abstractNote = {BaSrI4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a distorted body-centered cubic geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–4.18 Å. Sr2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Sr–I bond distances ranging from 3.28–3.55 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form distorted corner-sharing IBa2Sr2 tetrahedra.},
doi = {10.17188/1698737},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}