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BaC6 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent C+0.33- atoms to form edge-sharing BaC12 cuboctahedra. All Ba–C bond lengths are 3.05 Å. C+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and three equivalent C+0.33- atoms. All C–C bond lengths are 1.45 Å.
BaC is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent C2- atoms to form a mixture of edge and corner-sharing BaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–C bond lengths are 3.01 Å. C2- is bonded to six equivalent Ba2+ atoms to form a mixture of edge and corner-sharing CBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
BaC2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to six C1- atoms to form a mixture of corner and edge-sharing BaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.70 Å) and four longer (2.94 Å) Ba–C bond lengths. There are two inequivalent C1- sites. In the first C1- site, C1- is bonded in a linear geometry to two equivalent Ba2+ atoms. In the second C1- site, C1- is bonded in a square co-planar geometry to four equivalent Ba2+ atoms.