U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaCa2I6 by Materials Project
Abstract
BaCa2I6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six CaI6 octahedra and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are three shorter (3.45 Å) and three longer (3.46 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six CaI6 octahedra and edges with three CaI6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ba–I bond lengths are 3.46 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six CaI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ca–I bond distances ranging from 3.19–3.21 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners withmore »
- Publication Date:
- Other Number(s):
- mp-766313
- 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; BaCa2I6; crystal structure
- OSTI Identifier:
- 1296832
- DOI:
- https://doi.org/10.17188/1296832
Citation Formats
Materials Data on BaCa2I6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1296832.
Materials Data on BaCa2I6 by Materials Project. United States. doi:https://doi.org/10.17188/1296832
2020.
"Materials Data on BaCa2I6 by Materials Project". United States. doi:https://doi.org/10.17188/1296832. https://www.osti.gov/servlets/purl/1296832. Pub date:Tue Jul 14 04:00:00 UTC 2020
@article{osti_1296832,
title = {Materials Data on BaCa2I6 by Materials Project},
abstractNote = {BaCa2I6 is zeta iron carbide-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six CaI6 octahedra and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are three shorter (3.45 Å) and three longer (3.46 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six CaI6 octahedra and edges with three CaI6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ba–I bond lengths are 3.46 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six CaI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Ca–I bond distances ranging from 3.19–3.21 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Ca–I bond distances ranging from 3.18–3.20 Å. In the third Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Ca–I bond distances ranging from 3.18–3.20 Å. In the fourth Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six CaI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are two shorter (3.19 Å) and four longer (3.20 Å) Ca–I bond lengths. There are nine inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the sixth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the seventh I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the eighth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms. In the ninth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Ca2+ atoms.},
doi = {10.17188/1296832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}