Mg14VNi crystallizes in the hexagonal P-6m2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10Ni2 cuboctahedra; corners with eight Mg(2,2)Mg10V2 cuboctahedra; edges with two equivalent Ni(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ni(1)Mg12 cuboctahedra; and faces with four equivalent Mg(1)Mg10Ni2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four Mg(3,3); and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10V2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four Mg(2,2)Mg10V2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; and faces with four Mg(2,2)Mg10V2 cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3,3); and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10V2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Ni2 cuboctahedra, edges with two equivalent V(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10V2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent V(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10V2 cuboctahedra. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one V(1); and one Ni(1) atom. In the fifth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one V(1); and one Ni(1) atom. In the sixth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one V(1); and one Ni(1) atom. In the seventh Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with six equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with six Mg(2,2)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with three Mg(2,2)Mg10V2 cuboctahedra; faces with three equivalent V(1)Mg12 cuboctahedra; and faces with three equivalent Ni(1)Mg12 cuboctahedra. V(1) is bonded to six Mg(2,2) and six Mg(3,3,3) atoms to form VMg12 cuboctahedra that share corners with six equivalent V(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with six Mg(2,2)Mg10V2 cuboctahedra; faces with two equivalent Ni(1)Mg12 cuboctahedra; faces with six Mg(2,2)Mg10V2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Ni(1) is bonded to six equivalent Mg(1) and six Mg(3,3,3) atoms to form NiMg12 cuboctahedra that share corners with six equivalent Ni(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Mg10V2 cuboctahedra; edges with six equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Mg10Ni2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.
Mg14VNi crystallizes in the hexagonal P-6m2 space group. There are seven inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(4); four equivalent Mg(1); four Mg(3,3); and two equivalent Ni(1) atoms to form distorted MgMg10Ni2 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10Ni2 cuboctahedra; corners with eight Mg(2,2)Mg10V2 cuboctahedra; edges with two equivalent Ni(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(2)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Ni(1)Mg12 cuboctahedra; and faces with four equivalent Mg(1)Mg10Ni2 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.08 Å. There are two shorter (3.09 Å) and two longer (3.13 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3,3) bond lengths are 3.04 Å. Both Mg(1)-Ni(1) bond lengths are 3.11 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(2,2); four Mg(3,3); and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10V2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with four Mg(2,2)Mg10V2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; and faces with four Mg(2,2)Mg10V2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.04 Å. There are two shorter (3.08 Å) and two longer (3.15 Å) Mg(2)-Mg(2,2) bond lengths. All Mg(2)-Mg(3,3) bond lengths are 3.13 Å. Both Mg(2)-V(1) bond lengths are 3.11 Å. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3,3); and two equivalent V(1) atoms to form distorted MgMg10V2 cuboctahedra that share corners with four equivalent Ni(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10V2 cuboctahedra, corners with eight equivalent Mg(1)Mg10Ni2 cuboctahedra, edges with two equivalent V(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10V2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent V(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10V2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.04 Å. All Mg(2)-Mg(3,3,3) bond lengths are 3.13 Å. Both Mg(2)-V(1) bond lengths are 3.11 Å. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one V(1); and one Ni(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.12 Å. There are two shorter (2.96 Å) and two longer (3.27 Å) Mg(3)-Mg(3,3) bond lengths. The Mg(3)-V(1) bond length is 3.06 Å. The Mg(3)-Ni(1) bond length is 2.95 Å. In the fifth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one V(1); and one Ni(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.12 Å. There is one shorter (2.96 Å) and one longer (3.27 Å) Mg(3)-Mg(3) bond length. The Mg(3)-V(1) bond length is 3.06 Å. The Mg(3)-Ni(1) bond length is 2.95 Å. In the sixth Mg site, Mg(3) is bonded in a 12-coordinate geometry to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four Mg(3,3); one V(1); and one Ni(1) atom. Both Mg(3)-Mg(1) bond lengths are 3.04 Å. The Mg(3)-Mg(2) bond length is 3.13 Å. Both Mg(3)-Mg(4) bond lengths are 3.12 Å. The Mg(3)-V(1) bond length is 3.06 Å. The Mg(3)-Ni(1) bond length is 2.95 Å. In the seventh Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; edges with six equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with six Mg(2,2)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with three Mg(2,2)Mg10V2 cuboctahedra; faces with three equivalent V(1)Mg12 cuboctahedra; and faces with three equivalent Ni(1)Mg12 cuboctahedra. V(1) is bonded to six Mg(2,2) and six Mg(3,3,3) atoms to form VMg12 cuboctahedra that share corners with six equivalent V(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10Ni2 cuboctahedra; edges with six Mg(2,2)Mg10V2 cuboctahedra; faces with two equivalent Ni(1)Mg12 cuboctahedra; faces with six Mg(2,2)Mg10V2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Ni(1) is bonded to six equivalent Mg(1) and six Mg(3,3,3) atoms to form NiMg12 cuboctahedra that share corners with six equivalent Ni(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Mg10V2 cuboctahedra; edges with six equivalent Mg(1)Mg10Ni2 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Mg10Ni2 cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.