Materials Data on BaAsAu by Materials Project
BaAuAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1+ and six equivalent As3- atoms to form a mixture of edge and face-sharing BaAs6Au6 cuboctahedra. All Ba–Au bond lengths are 3.53 Å. All Ba–As bond lengths are 3.53 Å. Au1+ is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent As3- atoms. All Au–As bond lengths are 2.67 Å. As3- is bonded in a 3-coordinate geometry to six equivalent Ba2+ and three equivalent Au1+ atoms.
- Research Organization:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Contributing Organization:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231
- OSTI ID:
- 1727157
- Report Number(s):
- mp-1077361
- Country of Publication:
- United States
- Language:
- English
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