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DOE OSTI2020

Materials Data on BaAgBi by Materials Project

BaAgBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a 5-coordinate geometry to six equivalent Ag and five equivalent Bi atoms. All Ba–Ag bond lengths are 3.80 Å. There are three shorter (3.37 Å) and two longer (3.52 Å) Ba–Bi bond lengths. Ag is bonded in a 8-coordinate geometry to six equivalent Ba and two equivalent Ag atoms. Both Ag–Ag bond lengths are 3.52 Å. Bi is bonded to five equivalent Ba atoms to form a mixture of edge and corner-sharing BiBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaAgBi by Materials Project

BaAgBi is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to six equivalent Ag and six equivalent Bi atoms to form a mixture of edge and face-sharing BaAg6Bi6 cuboctahedra. All Ba–Ag bond lengths are 3.75 Å. All Ba–Bi bond lengths are 3.75 Å. Ag is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Bi atoms. All Ag–Bi bond lengths are 2.91 Å. Bi is bonded in a 9-coordinate geometry to six equivalent Ba and three equivalent Ag atoms.

36 MATERIALS SCIENCE↗