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Ti2GaC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent C atoms. All Ti–Ga bond lengths are 2.84 Å. All Ti–C bond lengths are 2.11 Å. Ga is bonded in a 12-coordinate geometry to six equivalent Ti atoms. C is bonded to six equivalent Ti atoms to form edge-sharing CTi6 octahedra.
Ti4GaC3 is MAX Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two gallium molecules and two Ti4C3 sheets oriented in the (0, 0, 1) direction. In each Ti4C3 sheet, there are two inequivalent Ti+2.25+ sites. In the first Ti+2.25+ site, Ti+2.25+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.08 Å. In the second Ti+2.25+ site, Ti+2.25+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing TiC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.15 Å) and three longer (2.23 Å) Ti–C bond lengths. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six equivalent Ti+2.25+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second C4- site, C4- is bonded to six Ti+2.25+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 3°.