LuAlB4 crystallizes in the orthorhombic Pbam space group. Lu(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 Lu(1), two equivalent Al(1), one B(2), and two equivalent B(3) atoms. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), four equivalent Al(1), one B(1), one B(2), and one B(4) atom. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Al(1), one B(4), and two equivalent B(1) atoms. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Al(1), one B(2), one B(3), and one B(4) atom.
LuAlB4 crystallizes in the orthorhombic Pbam space group. Lu(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 Lu(1)-B(2) bond lengths are 2.59 Å. There are two shorter (2.66 Å) and two longer (2.72 Å) Lu(1)-B(1) bond lengths. There are two shorter (2.68 Å) and two longer (2.72 Å) Lu(1)-B(3) bond lengths. All Lu(1)-B(4) bond lengths are 2.70 Å. 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 2.32 Å. Both Al(1)-B(3) bond lengths are 2.26 Å. Both Al(1)-B(4) bond lengths are 2.31 Å. There are two shorter (2.34 Å) and two longer (2.35 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 Lu(1), two equivalent Al(1), one B(2), and two equivalent B(3) atoms. The B(1)-B(2) bond length is 1.74 Å. There is one shorter (1.74 Å) and one longer (1.86 Å) B(1)-B(3) bond length. In the second B site, B(2) is bonded in a 9-coordinate geometry to two equivalent Lu(1), four equivalent Al(1), one B(1), one B(2), and one B(4) atom. The B(2)-B(2) bond length is 1.73 Å. The B(2)-B(4) bond length is 1.73 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Al(1), one B(4), and two equivalent B(1) atoms. The B(3)-B(4) bond length is 1.84 Å. In the fourth B site, B(4) is bonded in a 9-coordinate geometry to four equivalent Lu(1), two equivalent Al(1), one B(2), one B(3), and one B(4) atom. The B(4)-B(4) bond length is 1.71 Å.