LiB9 crystallizes in the hexagonal P6_3cm space group. Li(1) is bonded in a 14-coordinate geometry to two equivalent Li(1), six equivalent B(1), and six equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to one Li(1), three equivalent B(1), and three equivalent B(2) atoms. In the second B site, B(1) is bonded in a 8-coordinate geometry to two equivalent Li(1) and six equivalent B(2) atoms.
LiB9 crystallizes in the hexagonal P6_3cm space group. Li(1) is bonded in a 14-coordinate geometry to two equivalent Li(1), six equivalent B(1), and six equivalent B(2) atoms. Both Li(1)-Li(1) bond lengths are 2.51 Å. There are three shorter (2.42 Å) and three longer (2.53 Å) Li(1)-B(1) bond lengths. All Li(1)-B(2) bond lengths are 2.45 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to one Li(1), three equivalent B(1), and three equivalent B(2) atoms. There are a spread of B(2)-B(1) bond distances ranging from 1.74-1.90 Å. There is one shorter (1.68 Å) and two longer (1.79 Å) B(2)-B(2) bond lengths. In the second B site, B(1) is bonded in a 8-coordinate geometry to two equivalent Li(1) and six equivalent B(2) atoms.