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DOE OSTI2020

Materials Data on BaHg2Bi by Materials Project

BaHg2Bi is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Hg and six equivalent Bi atoms. All Ba–Hg bond lengths are 3.49 Å. All Ba–Bi bond lengths are 4.02 Å. Hg is bonded to four equivalent Ba and four equivalent Bi atoms to form a mixture of edge, face, and corner-sharing HgBa4Bi4 tetrahedra. All Hg–Bi bond lengths are 3.49 Å. Bi is bonded in a 6-coordinate geometry to six equivalent Ba and eight equivalent Hg atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaHg2Bi by Materials Project

BaHg2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaHg2Bi ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to two equivalent Hg atoms. Both Ba–Hg bond lengths are 3.21 Å. Hg is bonded in a distorted linear geometry to one Ba and one Bi atom. The Hg–Bi bond length is 2.78 Å. Bi is bonded in a linear geometry to two equivalent Hg atoms.

36 MATERIALS SCIENCE↗