LiB11 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 9-coordinate geometry to three equivalent B(1) and six B(2,2) atoms. There are ten inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Li(1), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1); one B(3); one B(4); one B(5); two equivalent B(1); and two B(2,2) atoms. In the third B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(3), one B(4), one B(5), two equivalent B(1), and two equivalent B(2) atoms. In the fourth B site, B(3) is bonded in a distorted hexagonal planar geometry to three B(2,2) and three B(5,5,5) atoms. In the fifth B site, B(4) is bonded in a 6-coordinate geometry to three B(2,2) and three B(5,5,5) atoms. In the sixth B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. In the seventh B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. In the eighth B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. In the ninth B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(3), one B(4), one B(5), two equivalent B(1), and two equivalent B(2) atoms. In the tenth B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1); one B(3); one B(4); one B(5); two equivalent B(1); and two B(2,2) atoms.
LiB11 crystallizes in the trigonal R3m space group. Li(1) is bonded in a 9-coordinate geometry to three equivalent B(1) and six B(2,2) atoms. All Li(1)-B(1) bond lengths are 2.42 Å. All Li(1)-B(2,2) bond lengths are 2.44 Å. There are ten inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Li(1), two equivalent B(1), two equivalent B(2), and two equivalent B(5) atoms. Both B(1)-B(1) bond lengths are 1.73 Å. Both B(1)-B(2) bond lengths are 1.77 Å. Both B(1)-B(5) bond lengths are 1.87 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1); one B(3); one B(4); one B(5); two equivalent B(1); and two B(2,2) atoms. The B(2)-B(3) bond length is 1.85 Å. The B(2)-B(4) bond length is 1.74 Å. The B(2)-B(5) bond length is 1.99 Å. Both B(2)-B(2,2) bond lengths are 1.91 Å. In the third B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(3), one B(4), one B(5), two equivalent B(1), and two equivalent B(2) atoms. The B(2)-B(3) bond length is 1.85 Å. The B(2)-B(4) bond length is 1.74 Å. The B(2)-B(5) bond length is 1.99 Å. Both B(2)-B(1) bond lengths are 1.77 Å. In the fourth B site, B(3) is bonded in a distorted hexagonal planar geometry to three B(2,2) and three B(5,5,5) atoms. All B(3)-B(5,5,5) bond lengths are 1.77 Å. In the fifth B site, B(4) is bonded in a 6-coordinate geometry to three B(2,2) and three B(5,5,5) atoms. All B(4)-B(5,5,5) bond lengths are 1.78 Å. In the sixth B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. Both B(5)-B(5,5) bond lengths are 1.84 Å. In the seventh B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. The B(5)-B(2) bond length is 1.99 Å. Both B(5)-B(1) bond lengths are 1.87 Å. The B(5)-B(5) bond length is 1.84 Å. In the eighth B site, B(5) is bonded in a 7-coordinate geometry to one B(2); one B(3); one B(4); two equivalent B(1); and two B(5,5) atoms. Both B(5)-B(1) bond lengths are 1.87 Å. In the ninth B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), one B(3), one B(4), one B(5), two equivalent B(1), and two equivalent B(2) atoms. Both B(2)-Li(1) bond lengths are 2.44 Å. The B(2)-B(3) bond length is 1.85 Å. The B(2)-B(4) bond length is 1.74 Å. The B(2)-B(5) bond length is 1.99 Å. Both B(2)-B(1) bond lengths are 1.77 Å. Both B(2)-B(2) bond lengths are 1.91 Å. In the tenth B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1); one B(3); one B(4); one B(5); two equivalent B(1); and two B(2,2) atoms. Both B(2)-Li(1) bond lengths are 2.44 Å. The B(2)-B(3) bond length is 1.85 Å. The B(2)-B(4) bond length is 1.74 Å. The B(2)-B(5) bond length is 1.99 Å. Both B(2)-B(1) bond lengths are 1.77 Å. Both B(2)-B(2,2) bond lengths are 1.91 Å.