LiB6C crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 12-coordinate geometry to two equivalent B(1), two equivalent B(4), two equivalent B(5), four equivalent B(2), and two equivalent C(1) atoms. There are five inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to two equivalent Li(1), two equivalent B(2), two equivalent B(4), and one C(1) atom. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(1), one B(3), one B(4), one B(5), and two equivalent B(2) atoms. In the third B site, B(3) is bonded in a distorted single-bond geometry to two equivalent B(2), two equivalent B(5), and one C(1) atom. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. In the fifth B site, B(5) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. C(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one B(1), one B(3), and one C(1) atom.
LiB6C crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a 12-coordinate geometry to two equivalent B(1), two equivalent B(4), two equivalent B(5), four equivalent B(2), and two equivalent C(1) atoms. Both Li(1)-B(1) bond lengths are 2.40 Å. Both Li(1)-B(4) bond lengths are 2.53 Å. Both Li(1)-B(5) bond lengths are 2.60 Å. There are two shorter (2.22 Å) and two longer (2.24 Å) Li(1)-B(2) bond lengths. Both Li(1)-C(1) bond lengths are 2.23 Å. There are five inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to two equivalent Li(1), two equivalent B(2), two equivalent B(4), and one C(1) atom. Both B(1)-B(2) bond lengths are 1.80 Å. Both B(1)-B(4) bond lengths are 1.83 Å. The B(1)-C(1) bond length is 1.59 Å. In the second B site, B(2) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(1), one B(3), one B(4), one B(5), and two equivalent B(2) atoms. The B(2)-B(3) bond length is 1.79 Å. The B(2)-B(4) bond length is 1.82 Å. The B(2)-B(5) bond length is 1.82 Å. There is one shorter (1.76 Å) and one longer (1.82 Å) B(2)-B(2) bond length. In the third B site, B(3) is bonded in a distorted single-bond geometry to two equivalent B(2), two equivalent B(5), and one C(1) atom. Both B(3)-B(5) bond lengths are 1.83 Å. The B(3)-C(1) bond length is 1.58 Å. In the fourth B site, B(4) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. There is one shorter (1.75 Å) and one longer (1.83 Å) B(4)-B(5) bond length. In the fifth B site, B(5) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(2), two equivalent B(3), and two equivalent B(4) atoms. C(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), one B(1), one B(3), and one C(1) atom. The C(1)-C(1) bond length is 1.37 Å.