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TaMn2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaMn2Ga ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Mn atoms. Both Ta–Mn bond lengths are 2.27 Å. Mn is bonded in a linear geometry to one Ta and one Ga atom. The Mn–Ga bond length is 2.51 Å. Ga is bonded in a linear geometry to two equivalent Mn atoms.
TaMn2Ga is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted body-centered cubic geometry to eight equivalent Mn and six equivalent Ga atoms. All Ta–Mn bond lengths are 2.60 Å. All Ta–Ga bond lengths are 3.00 Å. Mn is bonded in a body-centered cubic geometry to four equivalent Ta 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 Ta and eight equivalent Mn atoms.