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BaC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q4 geometry to ten equivalent C1- atoms. There are two shorter (3.00 Å) and eight longer (3.18 Å) Ba–C bond lengths. C1- is bonded in a 6-coordinate geometry to five equivalent Ba2+ and one C1- atom. The C–C bond length is 1.26 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 trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent C1- atoms. There are six shorter (3.08 Å) and two longer (3.10 Å) Ba–C bond lengths. C1- is bonded to four equivalent Ba2+ and one C1- atom to form a mixture of distorted corner and edge-sharing CBa4C trigonal bipyramids. The C–C bond length is 1.27 Å.
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.
BaC2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine C1- atoms. There are a spread of Ba–C bond distances ranging from 2.85–3.49 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten C1- atoms. There are a spread of Ba–C bond distances ranging from 2.87–3.07 Å. There are three inequivalent C1- sites. In the first C1- site, C1- is bonded in a 7-coordinate geometry to four Ba2+ and three C1- atoms. All C–C bond lengths are 1.56 Å. In the second C1- site, C1- is bonded in a 8-coordinate geometry to five Ba2+ and three C1- atoms. Both C–C bond lengths are 1.57 Å. In the third C1- site, C1- is bonded in a 8-coordinate geometry to five Ba2+ and three C1- atoms. The C–C bond length is 1.57 Å.