LiB12CP crystallizes in the orthorhombic Ima2 space group. Li(1) is bonded in a 12-coordinate geometry to one B(1), one B(2), four equivalent B(5), four equivalent B(6), one C(1), and one P(1) atom. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Li(1), one B(2), one B(4), two equivalent B(5), and two equivalent B(8) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to one Li(1), one B(1), one B(3), two equivalent B(6), and two equivalent B(7) atoms. In the third B site, B(3) is bonded in a distorted single-bond geometry to one B(2), two equivalent B(5), and one C(1) atom. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one B(1), two equivalent B(6), two equivalent B(8), and one P(1) atom. In the fifth B site, B(5) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(1), one B(3), one B(7), one B(8), and two equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(2), one B(4), one B(7), one B(8), and two equivalent B(6) atoms. In the seventh B site, B(7) is bonded in a single-bond geometry to one B(2), one B(5), one B(6), one B(8), and one C(1) atom. In the eighth B site, B(8) is bonded in a 6-coordinate geometry to one B(1), one B(4), one B(5), one B(6), one B(7), and one P(1) atom. C(1) is bonded in a tetrahedral geometry to one Li(1), one B(3), two equivalent B(7), and one P(1) atom. P(1) is bonded in a 5-coordinate geometry to one Li(1), one B(4), two equivalent B(8), and one C(1) atom.
LiB12CP crystallizes in the orthorhombic Ima2 space group. Li(1) is bonded in a 12-coordinate geometry to one B(1), one B(2), four equivalent B(5), four equivalent B(6), one C(1), and one P(1) atom. The Li(1)-B(1) bond length is 2.46 Å. The Li(1)-B(2) bond length is 2.53 Å. There are two shorter (2.47 Å) and two longer (2.77 Å) Li(1)-B(5) bond lengths. There are two shorter (2.48 Å) and two longer (2.74 Å) Li(1)-B(6) bond lengths. The Li(1)-C(1) bond length is 2.74 Å. The Li(1)-P(1) bond length is 2.68 Å. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Li(1), one B(2), one B(4), two equivalent B(5), and two equivalent B(8) atoms. The B(1)-B(2) bond length is 1.69 Å. The B(1)-B(4) bond length is 1.77 Å. Both B(1)-B(5) bond lengths are 1.78 Å. Both B(1)-B(8) bond lengths are 1.76 Å. In the second B site, B(2) is bonded in a 7-coordinate geometry to one Li(1), one B(1), one B(3), two equivalent B(6), and two equivalent B(7) atoms. The B(2)-B(3) bond length is 1.83 Å. Both B(2)-B(6) bond lengths are 1.81 Å. Both B(2)-B(7) bond lengths are 1.82 Å. In the third B site, B(3) is bonded in a distorted single-bond geometry to one B(2), two equivalent B(5), and one C(1) atom. Both B(3)-B(5) bond lengths are 1.79 Å. The B(3)-C(1) bond length is 1.67 Å. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one B(1), two equivalent B(6), two equivalent B(8), and one P(1) atom. Both B(4)-B(6) bond lengths are 1.78 Å. Both B(4)-B(8) bond lengths are 1.72 Å. The B(4)-P(1) bond length is 1.91 Å. In the fifth B site, B(5) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(1), one B(3), one B(7), one B(8), and two equivalent B(5) atoms. The B(5)-B(7) bond length is 1.82 Å. The B(5)-B(8) bond length is 1.74 Å. There is one shorter (1.72 Å) and one longer (1.83 Å) B(5)-B(5) bond length. In the sixth B site, B(6) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(2), one B(4), one B(7), one B(8), and two equivalent B(6) atoms. The B(6)-B(7) bond length is 1.82 Å. The B(6)-B(8) bond length is 1.80 Å. There is one shorter (1.79 Å) and one longer (1.87 Å) B(6)-B(6) bond length. In the seventh B site, B(7) is bonded in a single-bond geometry to one B(2), one B(5), one B(6), one B(8), and one C(1) atom. The B(7)-B(8) bond length is 1.80 Å. The B(7)-C(1) bond length is 1.66 Å. In the eighth B site, B(8) is bonded in a 6-coordinate geometry to one B(1), one B(4), one B(5), one B(6), one B(7), and one P(1) atom. The B(8)-P(1) bond length is 1.91 Å. C(1) is bonded in a tetrahedral geometry to one Li(1), one B(3), two equivalent B(7), and one P(1) atom. The C(1)-P(1) bond length is 1.87 Å. P(1) is bonded in a 5-coordinate geometry to one Li(1), one B(4), two equivalent B(8), and one C(1) atom.