LiB11 crystallizes in the tetragonal I-4m2 space group. Li(1) is bonded in a 20-coordinate geometry to four equivalent B(1), eight equivalent B(2), and eight equivalent B(3) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(3), and four equivalent B(2) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(4), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 10-coordinate geometry to two equivalent Li(1), one B(1), one B(4), two equivalent B(2), and four equivalent B(3) atoms. In the fourth B site, B(4) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent B(2) and four equivalent B(3) atoms.
LiB11 crystallizes in the tetragonal I-4m2 space group. Li(1) is bonded in a 20-coordinate geometry to four equivalent B(1), eight equivalent B(2), and eight equivalent B(3) atoms. All Li(1)-B(1) bond lengths are 2.37 Å. All Li(1)-B(2) bond lengths are 2.61 Å. All Li(1)-B(3) bond lengths are 2.61 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to two equivalent Li(1), two equivalent B(3), and four equivalent B(2) atoms. Both B(1)-B(3) bond lengths are 1.79 Å. All B(1)-B(2) bond lengths are 1.82 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(4), two equivalent B(1), two equivalent B(2), and two equivalent B(3) atoms. The B(2)-B(4) bond length is 1.92 Å. Both B(2)-B(2) bond lengths are 1.79 Å. Both B(2)-B(3) bond lengths are 1.96 Å. In the third B site, B(3) is bonded in a 10-coordinate geometry to two equivalent Li(1), one B(1), one B(4), two equivalent B(2), and four equivalent B(3) atoms. The B(3)-B(4) bond length is 1.79 Å. There are two shorter (2.07 Å) and two longer (2.26 Å) B(3)-B(3) bond lengths. In the fourth B site, B(4) is bonded in a distorted hexagonal bipyramidal geometry to four equivalent B(2) and four equivalent B(3) atoms.