U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba(Cu3As)2 by Materials Project
Abstract
BaCu6As2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent As atoms. All Ba–Cu bond lengths are 3.61 Å. All Ba–As bond lengths are 3.43 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, four Cu, and two equivalent As atoms. All Cu–Cu bond lengths are 2.54 Å. Both Cu–As bond lengths are 2.44 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to eight equivalent Cu and two equivalent As atoms. Both Cu–As bond lengths are 2.65 Å. In the third Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. As is bonded in a 9-coordinate geometry to four equivalent Ba and five Cu atoms.
- Publication Date:
- Other Number(s):
- mp-505215
- 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; As-Ba-Cu; Ba(Cu3As)2; crystal structure
- OSTI Identifier:
- 1262380
- DOI:
- https://doi.org/10.17188/1262380
Citation Formats
Materials Data on Ba(Cu3As)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1262380.
Materials Data on Ba(Cu3As)2 by Materials Project. United States. doi:https://doi.org/10.17188/1262380
2020.
"Materials Data on Ba(Cu3As)2 by Materials Project". United States. doi:https://doi.org/10.17188/1262380. https://www.osti.gov/servlets/purl/1262380. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1262380,
title = {Materials Data on Ba(Cu3As)2 by Materials Project},
abstractNote = {BaCu6As2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Cu and eight equivalent As atoms. All Ba–Cu bond lengths are 3.61 Å. All Ba–As bond lengths are 3.43 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, four Cu, and two equivalent As atoms. All Cu–Cu bond lengths are 2.54 Å. Both Cu–As bond lengths are 2.44 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to eight equivalent Cu and two equivalent As atoms. Both Cu–As bond lengths are 2.65 Å. In the third Cu site, Cu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. As is bonded in a 9-coordinate geometry to four equivalent Ba and five Cu atoms.},
doi = {10.17188/1262380},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Fri Jul 17 00:00:00 EDT 2020},
month = {Fri Jul 17 00:00:00 EDT 2020}
}