Mg14CoNi crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Co(1) atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Co2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with two equivalent Co(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Co2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Co(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Co2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent Co(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Ni2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Co2 cuboctahedra, edges with two equivalent Ni(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Co2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ni(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Ni2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), one Co(1), and one Ni(1) atom. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Co2 cuboctahedra, edges with six equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg10Co2 cuboctahedra, faces with three equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with three equivalent Co(1)Mg12 cuboctahedra, and faces with three equivalent Ni(1)Mg12 cuboctahedra. Co(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form CoMg12 cuboctahedra that share corners with six equivalent Co(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with six equivalent Mg(1)Mg10Co2 cuboctahedra, faces with two equivalent Ni(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Co2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Ni(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form NiMg12 cuboctahedra that share corners with six equivalent Ni(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Co2 cuboctahedra, edges with six equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Co(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Ni2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.
Mg14CoNi crystallizes in the hexagonal P-6m2 space group. There are four inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Co(1) atoms to form distorted MgMg10Co2 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Mg10Co2 cuboctahedra, corners with eight equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with two equivalent Co(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Mg10Co2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Co(1)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Mg10Co2 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.00 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.02 Å. Both Mg(1)-Co(1) bond lengths are 3.08 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4), four equivalent Mg(2), four equivalent Mg(3), and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent Co(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Ni2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Co2 cuboctahedra, edges with two equivalent Ni(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Co2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ni(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Ni2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 2.99 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3) bond lengths are 3.03 Å. Both Mg(2)-Ni(1) bond lengths are 3.08 Å. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), one Co(1), and one Ni(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.08 Å. The Mg(3)-Co(1) bond length is 2.93 Å. The Mg(3)-Ni(1) bond length is 2.94 Å. In the fourth Mg site, Mg(4) is bonded to three equivalent Mg(1), three equivalent Mg(2), and six equivalent Mg(3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra, edges with six equivalent Mg(1)Mg10Co2 cuboctahedra, edges with six equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Mg(1)Mg10Co2 cuboctahedra, faces with three equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with three equivalent Co(1)Mg12 cuboctahedra, and faces with three equivalent Ni(1)Mg12 cuboctahedra. Co(1) is bonded to six equivalent Mg(1) and six equivalent Mg(3) atoms to form CoMg12 cuboctahedra that share corners with six equivalent Co(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with six equivalent Mg(1)Mg10Co2 cuboctahedra, faces with two equivalent Ni(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Mg10Co2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. Ni(1) is bonded to six equivalent Mg(2) and six equivalent Mg(3) atoms to form NiMg12 cuboctahedra that share corners with six equivalent Ni(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Mg10Co2 cuboctahedra, edges with six equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Co(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Ni2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.