LuCo4B crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 18-coordinate geometry to four equivalent Co(3), six equivalent Co(1), and eight equivalent Co(2) atoms. In the second Lu site, Lu(2) is bonded in a 18-coordinate geometry to four equivalent Co(3), eight equivalent Co(2), and six equivalent B(1) atoms. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to three equivalent Lu(1), two equivalent Co(3), and four equivalent Co(2) atoms. In the second Co site, Co(2) is bonded in a distorted L-shaped geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Co(1), and two equivalent B(1) atoms. In the third Co site, Co(3) is bonded in a distorted L-shaped geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Co(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Lu(2), two equivalent Co(3), and four equivalent Co(2) atoms.
LuCo4B crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 18-coordinate geometry to four equivalent Co(3), six equivalent Co(1), and eight equivalent Co(2) atoms. All Lu(1)-Co(3) bond lengths are 3.15 Å. There are two shorter (2.79 Å) and four longer (2.90 Å) Lu(1)-Co(1) bond lengths. All Lu(1)-Co(2) bond lengths are 3.13 Å. In the second Lu site, Lu(2) is bonded in a 18-coordinate geometry to four equivalent Co(3), eight equivalent Co(2), and six equivalent B(1) atoms. All Lu(2)-Co(3) bond lengths are 2.91 Å. All Lu(2)-Co(2) bond lengths are 2.85 Å. There are two shorter (2.81 Å) and four longer (2.89 Å) Lu(2)-B(1) bond lengths. There are three inequivalent Co sites. In the first Co site, Co(1) is bonded in a 9-coordinate geometry to three equivalent Lu(1), two equivalent Co(3), and four equivalent Co(2) atoms. Both Co(1)-Co(3) bond lengths are 2.38 Å. All Co(1)-Co(2) bond lengths are 2.40 Å. In the second Co site, Co(2) is bonded in a distorted L-shaped geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Co(1), and two equivalent B(1) atoms. Both Co(2)-B(1) bond lengths are 2.02 Å. In the third Co site, Co(3) is bonded in a distorted L-shaped geometry to two equivalent Lu(1), two equivalent Lu(2), two equivalent Co(1), and two equivalent B(1) atoms. Both Co(3)-B(1) bond lengths are 2.04 Å. B(1) is bonded in a 6-coordinate geometry to three equivalent Lu(2), two equivalent Co(3), and four equivalent Co(2) atoms.