Ni21Ti2B6 crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a distorted tetrahedral geometry to four equivalent Ni(2) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a cuboctahedral geometry to twelve equivalent Ni(3) atoms. In the second Ni site, Ni(2) is bonded to one Ti(1) and three equivalent B(1) atoms to form a mixture of edge and corner-sharing NiTiB3 tetrahedra. In the third Ni site, Ni(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and two equivalent B(1) atoms. B(1) is bonded in a 8-coordinate geometry to four equivalent Ni(2) and four equivalent Ni(3) atoms.
Ni21Ti2B6 crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a distorted tetrahedral geometry to four equivalent Ni(2) atoms. All Ti(1)-Ni(2) bond lengths are 2.39 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a cuboctahedral geometry to twelve equivalent Ni(3) atoms. All Ni(1)-Ni(3) bond lengths are 2.50 Å. In the second Ni site, Ni(2) is bonded to one Ti(1) and three equivalent B(1) atoms to form a mixture of edge and corner-sharing NiTiB3 tetrahedra. All Ni(2)-B(1) bond lengths are 2.09 Å. In the third Ni site, Ni(3) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and two equivalent B(1) atoms. Both Ni(3)-B(1) bond lengths are 2.04 Å. B(1) is bonded in a 8-coordinate geometry to four equivalent Ni(2) and four equivalent Ni(3) atoms.