Materials Data on NiBiB by Materials Project
NiBBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ni2+ is bonded in a body-centered cubic geometry to four equivalent B3- and four equivalent Bi1+ atoms. All Ni–B bond lengths are 2.52 Å. All Ni–Bi bond lengths are 2.52 Å. B3- is bonded to four equivalent Ni2+ and six equivalent Bi1+ atoms to form a mixture of distorted corner and face-sharing BNi4Bi6 tetrahedra. All B–Bi bond lengths are 2.91 Å. Bi1+ is bonded in a 10-coordinate geometry to four equivalent Ni2+ and six equivalent B3- atoms.
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