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DOE OSTI2020

Materials Data on Ba2AsAu by Materials Project

Ba2AuAs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to four equivalent Au1- and four equivalent As3- atoms. All Ba–Au bond lengths are 3.49 Å. All Ba–As bond lengths are 3.49 Å. Au1- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms. As3- is bonded in a body-centered cubic geometry to eight equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

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.

36 MATERIALS SCIENCE↗