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NiMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four nickel molecules and one MnSb framework. In the MnSb framework, Mn2+ is bonded to four equivalent Sb3- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.56 Å. Sb3- is bonded to four equivalent Mn2+ atoms to form distorted corner-sharing SbMn4 tetrahedra.
NiMnSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn2+ is bonded in a 6-coordinate geometry to six equivalent Sb3- atoms. All Mn–Sb bond lengths are 2.95 Å. Ni1+ is bonded to four equivalent Sb3- atoms to form corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. Sb3- is bonded in a 10-coordinate geometry to six equivalent Mn2+ and four equivalent Ni1+ atoms.