U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaLaI5 by Materials Project
Abstract
BaLaI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form 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 2–39°. There are a spread of Ba–I bond distances ranging from 3.41–3.80 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 36°. There are a spread of La–I bond distances ranging from 3.10–3.20 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.
- Authors:
- Publication Date:
- Other Number(s):
- mp-756509
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; BaLaI5; Ba-I-La
- OSTI Identifier:
- 1290539
- DOI:
- https://doi.org/10.17188/1290539
Citation Formats
The Materials Project. Materials Data on BaLaI5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290539.
The Materials Project. Materials Data on BaLaI5 by Materials Project. United States. doi:https://doi.org/10.17188/1290539
The Materials Project. 2020.
"Materials Data on BaLaI5 by Materials Project". United States. doi:https://doi.org/10.17188/1290539. https://www.osti.gov/servlets/purl/1290539. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290539,
title = {Materials Data on BaLaI5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaLaI5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form 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 2–39°. There are a spread of Ba–I bond distances ranging from 3.41–3.80 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 36°. There are a spread of La–I bond distances ranging from 3.10–3.20 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one La3+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent La3+ atoms.},
doi = {10.17188/1290539},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}