Materials Data on Ba(Cu3As)2 by Materials Project
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.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1262380
- Report Number(s):
- mp-505215
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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