LiB3 crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a 8-coordinate geometry to four equivalent B(1) and four 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 two equivalent Li(1), two equivalent B(1), and three equivalent B(2) atoms. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Li(1), one B(1), and four equivalent B(2) atoms.
LiB3 crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a 8-coordinate geometry to four equivalent B(1) and four equivalent B(2) atoms. All Li(1)-B(1) bond lengths are 2.35 Å. All Li(1)-B(2) bond lengths are 2.36 Å. There are two inequivalent B sites. In the first B site, B(2) is bonded in a 7-coordinate geometry to two equivalent Li(1), two equivalent B(1), and three equivalent B(2) atoms. Both B(2)-B(1) bond lengths are 1.75 Å. There is one shorter (1.71 Å) and two longer (1.78 Å) B(2)-B(2) bond lengths. In the second B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Li(1), one B(1), and four equivalent B(2) atoms. The B(1)-B(1) bond length is 1.71 Å.