U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCaI4 by Materials Project
Abstract
BaCaI4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one BaCaI4 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share edges with two equivalent BaI6 octahedra and edges with four equivalent CaI6 octahedra. There are four shorter (3.46 Å) and two longer (3.49 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent BaI6 octahedra. There are two shorter (3.19 Å) and four longer (3.21 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ca2+ atoms.
- Publication Date:
- Other Number(s):
- mp-753575
- 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:
- 1289063
- DOI:
- https://doi.org/10.17188/1289063
Citation Formats
Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289063.
Materials Data on BaCaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1289063
2020.
"Materials Data on BaCaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1289063. https://www.osti.gov/servlets/purl/1289063. Pub date:Wed Jul 22 04:00:00 UTC 2020
@article{osti_1289063,
title = {Materials Data on BaCaI4 by Materials Project},
abstractNote = {BaCaI4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one BaCaI4 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share edges with two equivalent BaI6 octahedra and edges with four equivalent CaI6 octahedra. There are four shorter (3.46 Å) and two longer (3.49 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share edges with two equivalent CaI6 octahedra and edges with four equivalent BaI6 octahedra. There are two shorter (3.19 Å) and four longer (3.21 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1289063},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}