U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaLaBr5 by Materials Project
Abstract
BaLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.20–3.95 Å. La3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–3.15 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms.
- Publication Date:
- Other Number(s):
- mp-754494
- 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-Br-La; BaLaBr5; crystal structure
- OSTI Identifier:
- 1289444
- DOI:
- https://doi.org/10.17188/1289444
Citation Formats
Materials Data on BaLaBr5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1289444.
Materials Data on BaLaBr5 by Materials Project. United States. doi:https://doi.org/10.17188/1289444
2020.
"Materials Data on BaLaBr5 by Materials Project". United States. doi:https://doi.org/10.17188/1289444. https://www.osti.gov/servlets/purl/1289444. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1289444,
title = {Materials Data on BaLaBr5 by Materials Project},
abstractNote = {BaLaBr5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.20–3.95 Å. La3+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of La–Br bond distances ranging from 2.93–3.15 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three equivalent La3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the fifth Br1- site, Br1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms.},
doi = {10.17188/1289444},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}