Ni2Mn5Bi4 crystallizes in the cubic F-43m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent Mn(2), three equivalent Ni(1), and three equivalent Bi(3) atoms. In the second Mn site, Mn(2) is bonded in a 10-coordinate geometry to two equivalent Mn(1), two equivalent Ni(1), one Bi(1), one Bi(2), and four equivalent Bi(3) atoms. Ni(1) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), one Bi(2), and three equivalent Bi(3) atoms. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in an octahedral geometry to six equivalent Mn(2) atoms. In the second Bi site, Bi(2) is bonded in a 10-coordinate geometry to six equivalent Mn(2) and four equivalent Ni(1) atoms. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to two equivalent Mn(1), four equivalent Mn(2), and two equivalent Ni(1) atoms.
Ni2Mn5Bi4 crystallizes in the cubic F-43m space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 6-coordinate geometry to three equivalent Mn(2), three equivalent Ni(1), and three equivalent Bi(3) atoms. All Mn(1)-Mn(2) bond lengths are 2.99 Å. All Mn(1)-Ni(1) bond lengths are 2.56 Å. All Mn(1)-Bi(3) bond lengths are 2.85 Å. In the second Mn site, Mn(2) is bonded in a 10-coordinate geometry to two equivalent Mn(1), two equivalent Ni(1), one Bi(1), one Bi(2), and four equivalent Bi(3) atoms. Both Mn(2)-Ni(1) bond lengths are 2.66 Å. The Mn(2)-Bi(1) bond length is 2.94 Å. The Mn(2)-Bi(2) bond length is 3.07 Å. All Mn(2)-Bi(3) bond lengths are 3.05 Å. Ni(1) is bonded in a 10-coordinate geometry to three equivalent Mn(1), three equivalent Mn(2), one Bi(2), and three equivalent Bi(3) atoms. The Ni(1)-Bi(2) bond length is 2.66 Å. All Ni(1)-Bi(3) bond lengths are 2.89 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in an octahedral geometry to six equivalent Mn(2) atoms. In the second Bi site, Bi(2) is bonded in a 10-coordinate geometry to six equivalent Mn(2) and four equivalent Ni(1) atoms. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to two equivalent Mn(1), four equivalent Mn(2), and two equivalent Ni(1) atoms.