Li2B2C crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent C(1) atoms to form distorted corner-sharing LiC4 tetrahedra. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to four equivalent B(1) and four equivalent C(1) atoms. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to six equivalent B(1) and one C(1) atom. B(1) is bonded in a distorted single-bond geometry to one Li(2), three equivalent Li(3), and one C(1) atom. C(1) is bonded in a 7-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), and two equivalent B(1) atoms.
Li2B2C crystallizes in the tetragonal P-4m2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to four equivalent C(1) atoms to form distorted corner-sharing LiC4 tetrahedra. All Li(1)-C(1) bond lengths are 2.34 Å. In the second Li site, Li(2) is bonded in a 8-coordinate geometry to four equivalent B(1) and four equivalent C(1) atoms. All Li(2)-B(1) bond lengths are 2.26 Å. All Li(2)-C(1) bond lengths are 2.34 Å. In the third Li site, Li(3) is bonded in a 7-coordinate geometry to six equivalent B(1) and one C(1) atom. There are two shorter (2.30 Å) and four longer (2.38 Å) Li(3)-B(1) bond lengths. The Li(3)-C(1) bond length is 2.41 Å. B(1) is bonded in a distorted single-bond geometry to one Li(2), three equivalent Li(3), and one C(1) atom. The B(1)-C(1) bond length is 1.54 Å. C(1) is bonded in a 7-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), and two equivalent B(1) atoms.