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BaSiC crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are one shorter (3.42 Å) and four longer (3.47 Å) Ba–Si bond lengths. Si4- is bonded in a single-bond geometry to five equivalent Ba2+ and one C2+ atom. The Si–C bond length is 1.71 Å. C2+ is bonded in a single-bond geometry to one Si4- atom.
BaSiC 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 to five Si4- atoms to form a mixture of corner and edge-sharing BaSi5 trigonal bipyramids. There are a spread of Ba–Si bond distances ranging from 3.33–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.20–3.48 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to five Ba2+ and two equivalent C2+ atoms. Both Si–C bond lengths are 2.01 Å. In the second Si4- site, Si4- is bonded in a 8-coordinate geometry to five Ba2+ and two equivalent C2+ atoms. Both Si–C bond lengths are 2.00 Å. C2+ is bonded in a 2-coordinate geometry to two Si4- atoms.
BaSiC 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 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (3.30 Å) and two longer (3.34 Å) Ba–Si bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.56 Å. Si4- is bonded in a 8-coordinate geometry to five Ba2+, one Si4-, and two C2+ atoms. The Si–Si bond length is 2.35 Å. Both Si–C bond lengths are 2.01 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms. In the second C2+ site, C2+ is bonded in a 2-coordinate geometry to two equivalent Si4- atoms.