U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on BaYCl5 by Materials Project
Abstract
BaYCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.55 Å. Y3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.73–2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.
- Publication Date:
- Other Number(s):
- mp-756564
- 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-Cl-Y; BaYCl5; crystal structure
- OSTI Identifier:
- 1290557
- DOI:
- https://doi.org/10.17188/1290557
Citation Formats
Materials Data on BaYCl5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290557.
Materials Data on BaYCl5 by Materials Project. United States. doi:https://doi.org/10.17188/1290557
2020.
"Materials Data on BaYCl5 by Materials Project". United States. doi:https://doi.org/10.17188/1290557. https://www.osti.gov/servlets/purl/1290557. Pub date:Wed Jul 15 04:00:00 UTC 2020
@article{osti_1290557,
title = {Materials Data on BaYCl5 by Materials Project},
abstractNote = {BaYCl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.23–3.55 Å. Y3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Y–Cl bond distances ranging from 2.73–2.96 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the second Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ClBa3Y tetrahedra. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Y3+ atoms.},
doi = {10.17188/1290557},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}