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Sc2GaC is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent C atoms. All Sc–Ga bond lengths are 3.09 Å. All Sc–C bond lengths are 2.28 Å. Ga is bonded in a 6-coordinate geometry to six equivalent Sc atoms. C is bonded to six equivalent Sc atoms to form edge-sharing CSc6 octahedra.
Sc3GaC is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded in a linear geometry to four equivalent Ga and two equivalent C atoms. All Sc–Ga bond lengths are 3.17 Å. Both Sc–C bond lengths are 2.24 Å. Ga is bonded to twelve equivalent Sc atoms to form GaSc12 cuboctahedra that share corners with twelve equivalent GaSc12 cuboctahedra, faces with six equivalent GaSc12 cuboctahedra, and faces with eight equivalent CSc6 octahedra. C is bonded to six equivalent Sc atoms to form CSc6 octahedra that share corners with six equivalent CSc6 octahedra and faces with eight equivalent GaSc12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.