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NbMn2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbMn2Ga ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Mn atoms. Both Nb–Mn bond lengths are 2.37 Å. Mn is bonded in a linear geometry to one Nb and one Ga atom. The Mn–Ga bond length is 2.57 Å. Ga is bonded in a linear geometry to two equivalent Mn atoms.
NbMn2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nb is bonded in a distorted body-centered cubic geometry to eight equivalent Mn and six equivalent Ga atoms. All Nb–Mn bond lengths are 2.60 Å. All Nb–Ga bond lengths are 3.01 Å. Mn is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Ga atoms. All Mn–Ga bond lengths are 2.60 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent Nb and eight equivalent Mn atoms.