LiAlB4 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded in a 14-coordinate geometry to two equivalent B(2), four equivalent B(1), four equivalent B(3), and four equivalent B(4) atoms. Al(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(3), two equivalent B(4), and four equivalent B(2) atoms. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Li(1), two equivalent Al(1), one B(2), and two equivalent B(4) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), four equivalent Al(1), one B(1), one B(2), and one B(3) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Li(1), two equivalent Al(1), one B(2), one B(3), and one B(4) atom. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Li(1), two equivalent Al(1), one B(3), and two equivalent B(1) atoms.
LiAlB4 crystallizes in the orthorhombic Pbam space group. Li(1) is bonded in a 14-coordinate geometry to two equivalent B(2), four equivalent B(1), four equivalent B(3), and four equivalent B(4) atoms. Both Li(1)-B(2) bond lengths are 2.51 Å. There are two shorter (2.55 Å) and two longer (2.72 Å) Li(1)-B(1) bond lengths. There are two shorter (2.62 Å) and two longer (2.64 Å) Li(1)-B(3) bond lengths. There are two shorter (2.57 Å) and two longer (2.69 Å) Li(1)-B(4) bond lengths. Al(1) is bonded in a 10-coordinate geometry to two equivalent B(1), two equivalent B(3), two equivalent B(4), and four equivalent B(2) atoms. Both Al(1)-B(1) bond lengths are 2.25 Å. Both Al(1)-B(3) bond lengths are 2.25 Å. Both Al(1)-B(4) bond lengths are 2.19 Å. There are two shorter (2.31 Å) and two longer (2.32 Å) Al(1)-B(2) bond lengths. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 9-coordinate geometry to four equivalent Li(1), two equivalent Al(1), one B(2), and two equivalent B(4) atoms. The B(1)-B(2) bond length is 1.76 Å. There is one shorter (1.69 Å) and one longer (1.90 Å) B(1)-B(4) bond length. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Li(1), four equivalent Al(1), one B(1), one B(2), and one B(3) atom. The B(2)-B(2) bond length is 1.78 Å. The B(2)-B(3) bond length is 1.73 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Li(1), two equivalent Al(1), one B(2), one B(3), and one B(4) atom. The B(3)-B(3) bond length is 1.69 Å. The B(3)-B(4) bond length is 1.83 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Li(1), two equivalent Al(1), one B(3), and two equivalent B(1) atoms.