U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaLaI5 by Materials Project
Abstract
BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent LaI6 octahedra, edges with two equivalent LaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Ba–I bond distances ranging from 3.43–3.73 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with four equivalent BaI7 pentagonal bipyramids, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of La–I bond distances ranging from 3.09–3.24 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry tomore »
- Publication Date:
- Other Number(s):
- mp-770314
- 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-La; BaLaI5; crystal structure
- OSTI Identifier:
- 1299677
- DOI:
- https://doi.org/10.17188/1299677
Citation Formats
Materials Data on BaLaI5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1299677.
Materials Data on BaLaI5 by Materials Project. United States. doi:https://doi.org/10.17188/1299677
2020.
"Materials Data on BaLaI5 by Materials Project". United States. doi:https://doi.org/10.17188/1299677. https://www.osti.gov/servlets/purl/1299677. Pub date:Wed Apr 29 04:00:00 UTC 2020
@article{osti_1299677,
title = {Materials Data on BaLaI5 by Materials Project},
abstractNote = {BaLaI5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent LaI6 octahedra, edges with two equivalent LaI6 octahedra, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–46°. There are a spread of Ba–I bond distances ranging from 3.43–3.73 Å. La3+ is bonded to six I1- atoms to form LaI6 octahedra that share corners with two equivalent LaI6 octahedra, corners with four equivalent BaI7 pentagonal bipyramids, and edges with two equivalent BaI7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of La–I bond distances ranging from 3.09–3.24 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded in a distorted linear geometry to one Ba2+ and one La3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one La3+ atom.},
doi = {10.17188/1299677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}