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DOE OSTI2020

Materials Data on HfBi by Materials Project

HfBi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Hf–Bi bond distances ranging from 2.91–3.08 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Hf–Bi bond distances ranging from 3.04–3.26 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to seven Hf atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Hf atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Hf2BiB by Materials Project

HfBHfBi is Zintl Phase-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of one HfB framework and one HfBi framework. In the HfB framework, Hf is bonded to four equivalent B atoms to form distorted corner-sharing HfB4 tetrahedra. All Hf–B bond lengths are 2.97 Å. B is bonded to four equivalent Hf atoms to form distorted corner-sharing BHf4 tetrahedra. In the HfBi framework, Hf is bonded to four equivalent Bi atoms to form distorted corner-sharing HfBi4 tetrahedra. All Hf–Bi bond lengths are 2.97 Å. Bi is bonded to four equivalent Hf atoms to form distorted corner-sharing BiHf4 tetrahedra.

36 MATERIALS SCIENCE↗