Lu4NiB13 crystallizes in the tetragonal P4/mnc space group. Lu(1) is bonded in a 16-coordinate geometry to one Ni(1), one B(1), six equivalent B(2), and eight equivalent B(3) atoms. Ni(1) is bonded to four equivalent Lu(1) and eight equivalent B(3) atoms to form NiLu4B8 cuboctahedra that share corners with four equivalent B(1)Lu4B8 cuboctahedra and faces with two equivalent B(1)Lu4B8 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded to four equivalent Lu(1) and eight equivalent B(3) atoms to form BLu4B8 cuboctahedra that share corners with four equivalent Ni(1)Lu4B8 cuboctahedra and faces with two equivalent Ni(1)Lu4B8 cuboctahedra. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Lu(1), one B(2), and two equivalent B(3) atoms. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), one Ni(1), one B(1), one B(2), and two equivalent B(3) atoms.
Lu4NiB13 crystallizes in the tetragonal P4/mnc space group. Lu(1) is bonded in a 16-coordinate geometry to one Ni(1), one B(1), six equivalent B(2), and eight equivalent B(3) atoms. The Lu(1)-Ni(1) bond length is 2.67 Å. The Lu(1)-B(1) bond length is 2.62 Å. There are a spread of Lu(1)-B(2) bond distances ranging from 2.67-2.87 Å. There are a spread of Lu(1)-B(3) bond distances ranging from 2.51-2.67 Å. Ni(1) is bonded to four equivalent Lu(1) and eight equivalent B(3) atoms to form NiLu4B8 cuboctahedra that share corners with four equivalent B(1)Lu4B8 cuboctahedra and faces with two equivalent B(1)Lu4B8 cuboctahedra. All Ni(1)-B(3) bond lengths are 2.15 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded to four equivalent Lu(1) and eight equivalent B(3) atoms to form BLu4B8 cuboctahedra that share corners with four equivalent Ni(1)Lu4B8 cuboctahedra and faces with two equivalent Ni(1)Lu4B8 cuboctahedra. All B(1)-B(3) bond lengths are 2.08 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Lu(1), one B(2), and two equivalent B(3) atoms. The B(2)-B(2) bond length is 1.86 Å. Both B(2)-B(3) bond lengths are 1.76 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Lu(1), one Ni(1), one B(1), one B(2), and two equivalent B(3) atoms. Both B(3)-B(3) bond lengths are 1.80 Å.