Mg6NiBi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Bi(1) atoms. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Ni(1), and two equivalent Bi(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to four equivalent Mg(1) and two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to four equivalent Mg(1) and two equivalent Bi(1) atoms. Ni(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Bi(1) atoms to form distorted NiMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Mg10Ni2 cuboctahedra, corners with six equivalent Ni(1)Mg10Bi2 cuboctahedra, edges with two equivalent Bi(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Bi2 cuboctahedra, and faces with two equivalent Bi(1)Mg10Ni2 cuboctahedra. Bi(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms to form distorted BiMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Mg10Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Bi2 cuboctahedra, faces with two equivalent Ni(1)Mg10Bi2 cuboctahedra, and faces with two equivalent Bi(1)Mg10Ni2 cuboctahedra.
Mg6NiBi crystallizes in the orthorhombic Amm2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ni(1), and two equivalent Bi(1) atoms. There is one shorter (3.19 Å) and one longer (3.28 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.07 Å. Both Mg(1)-Mg(3) bond lengths are 3.06 Å. Both Mg(1)-Mg(4) bond lengths are 3.04 Å. There is one shorter (3.11 Å) and one longer (3.16 Å) Mg(1)-Ni(1) bond length. There is one shorter (3.13 Å) and one longer (3.14 Å) Mg(1)-Bi(1) bond length. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Ni(1), and two equivalent Bi(1) atoms. Both Mg(2)-Ni(1) bond lengths are 2.95 Å. Both Mg(2)-Bi(1) bond lengths are 3.13 Å. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to four equivalent Mg(1) and two equivalent Ni(1) atoms. Both Mg(3)-Ni(1) bond lengths are 2.97 Å. In the fourth Mg site, Mg(4) is bonded in a distorted water-like geometry to four equivalent Mg(1) and two equivalent Bi(1) atoms. Both Mg(4)-Bi(1) bond lengths are 3.08 Å. Ni(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Bi(1) atoms to form distorted NiMg10Bi2 cuboctahedra that share corners with four equivalent Bi(1)Mg10Ni2 cuboctahedra, corners with six equivalent Ni(1)Mg10Bi2 cuboctahedra, edges with two equivalent Bi(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Bi2 cuboctahedra, and faces with two equivalent Bi(1)Mg10Ni2 cuboctahedra. Both Ni(1)-Bi(1) bond lengths are 3.24 Å. Bi(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms to form distorted BiMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10Bi2 cuboctahedra, corners with six equivalent Bi(1)Mg10Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Bi2 cuboctahedra, faces with two equivalent Ni(1)Mg10Bi2 cuboctahedra, and faces with two equivalent Bi(1)Mg10Ni2 cuboctahedra.