Y4NiB13 crystallizes in the tetragonal P4/mnc space group. Y(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 Y(1) and eight equivalent B(3) atoms to form NiY4B8 cuboctahedra that share corners with four equivalent B(1)Y4B8 cuboctahedra and faces with two equivalent B(1)Y4B8 cuboctahedra. There are three inequivalent B sites. In the first B site, B(1) is bonded to four equivalent Y(1) and eight equivalent B(3) atoms to form BY4B8 cuboctahedra that share corners with four equivalent Ni(1)Y4B8 cuboctahedra and faces with two equivalent Ni(1)Y4B8 cuboctahedra. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Y(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 Y(1), one Ni(1), one B(1), one B(2), and two equivalent B(3) atoms.
Y4NiB13 crystallizes in the tetragonal P4/mnc space group. Y(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 Y(1)-Ni(1) bond length is 2.71 Å. The Y(1)-B(1) bond length is 2.67 Å. There are a spread of Y(1)-B(2) bond distances ranging from 2.74-2.91 Å. There are a spread of Y(1)-B(3) bond distances ranging from 2.57-2.72 Å. Ni(1) is bonded to four equivalent Y(1) and eight equivalent B(3) atoms to form NiY4B8 cuboctahedra that share corners with four equivalent B(1)Y4B8 cuboctahedra and faces with two equivalent B(1)Y4B8 cuboctahedra. All Ni(1)-B(3) bond lengths are 2.19 Å. There are three inequivalent B sites. In the first B site, B(1) is bonded to four equivalent Y(1) and eight equivalent B(3) atoms to form BY4B8 cuboctahedra that share corners with four equivalent Ni(1)Y4B8 cuboctahedra and faces with two equivalent Ni(1)Y4B8 cuboctahedra. All B(1)-B(3) bond lengths are 2.12 Å. In the second B site, B(2) is bonded in a 9-coordinate geometry to six equivalent Y(1), one B(2), and two equivalent B(3) atoms. The B(2)-B(2) bond length is 1.93 Å. Both B(2)-B(3) bond lengths are 1.79 Å. In the third B site, B(3) is bonded in a 9-coordinate geometry to four equivalent Y(1), one Ni(1), one B(1), one B(2), and two equivalent B(3) atoms. Both B(3)-B(3) bond lengths are 1.81 Å.