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DOE OSTI2020

Materials Data on BaSbAu by Materials Project

BaAuSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent Au1+ and five equivalent Sb3- atoms to form a mixture of distorted corner and face-sharing BaSb5Au6 trigonal bipyramids. All Ba–Au bond lengths are 3.71 Å. There are three shorter (3.28 Å) and two longer (3.45 Å) Ba–Sb bond lengths. Au1+ is bonded in a distorted body-centered cubic geometry to six equivalent Ba2+ and two equivalent Au1+ atoms. Both Au–Au bond lengths are 3.45 Å. Sb3- is bonded to five equivalent Ba2+ atoms to form a mixture of corner and edge-sharing SbBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaSbAu by Materials Project

BaAuSb 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 Sb3- atoms to form a mixture of edge and face-sharing BaSb6Au6 cuboctahedra. All Ba–Au bond lengths are 3.67 Å. All Ba–Sb bond lengths are 3.67 Å. Au1+ is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent Sb3- atoms. All Au–Sb bond lengths are 2.80 Å. Sb3- is bonded in a distorted trigonal planar geometry to six equivalent Ba2+ and three equivalent Au1+ atoms.

36 MATERIALS SCIENCE↗