LiB11 crystallizes in the cubic F-43m space group. Li(1) is bonded to twelve equivalent B(1) atoms to form distorted LiB12 cuboctahedra that share corners with twelve equivalent Li(1)B12 cuboctahedra and faces with four equivalent B(3)B10 tetrahedra. There are three inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to one B(3), three equivalent B(1), and three equivalent B(2) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(3), two equivalent B(2), and four equivalent B(1) atoms. In the third B site, B(3) is bonded to four equivalent B(2) and six equivalent B(1) atoms to form distorted BB10 tetrahedra that share faces with four equivalent Li(1)B12 cuboctahedra.
LiB11 crystallizes in the cubic F-43m space group. Li(1) is bonded to twelve equivalent B(1) atoms to form distorted LiB12 cuboctahedra that share corners with twelve equivalent Li(1)B12 cuboctahedra and faces with four equivalent B(3)B10 tetrahedra. All Li(1)-B(1) bond lengths are 2.49 Å. There are three inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to one B(3), three equivalent B(1), and three equivalent B(2) atoms. The B(2)-B(3) bond length is 1.77 Å. All B(2)-B(1) bond lengths are 1.81 Å. All B(2)-B(2) bond lengths are 2.04 Å. In the second B site, B(1) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(3), two equivalent B(2), and four equivalent B(1) atoms. The B(1)-B(3) bond length is 2.11 Å. All B(1)-B(1) bond lengths are 1.94 Å. In the third B site, B(3) is bonded to four equivalent B(2) and six equivalent B(1) atoms to form distorted BB10 tetrahedra that share faces with four equivalent Li(1)B12 cuboctahedra.