NiTi is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ti is bonded in a 8-coordinate geometry to eight equivalent Ni atoms. There are six shorter (2.56 Å) and two longer (2.78 Å) Ti–Ni bond lengths. Ni is bonded in a 12-coordinate geometry to eight equivalent Ti atoms.