Mg14VFe crystallizes in the hexagonal P-6m2 space group. There are six 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 Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10Fe2 cuboctahedra; corners with eight Mg(2,2)Mg10V2 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent Mg(2)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Fe(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Mg10Fe2 cuboctahedra; and faces with ten Mg(3,3)Mg10VFe 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 MgMg10V2 cuboctahedra that share corners with four equivalent Fe(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10V2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Fe2 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; edges with eight Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with four Mg(2,2)Mg10V2 cuboctahedra; and faces with ten Mg(3,3)Mg10VFe cuboctahedra. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent V(1) atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent Fe(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10V2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Fe2 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; edges with eight Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10V2 cuboctahedra; and faces with ten Mg(3,3)Mg10VFe cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four equivalent Mg(3); one V(1); and one Fe(1) atom to form distorted MgMg10VFe cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10VFe cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with four Mg(2,2)Mg10V2 cuboctahedra; edges with four equivalent Mg(3)Mg10VFe cuboctahedra;  a faceface with one V(1)Mg12 cuboctahedra;  a faceface with one Fe(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with five Mg(2,2)Mg10V2 cuboctahedra; and faces with six Mg(3,3)Mg10VFe cuboctahedra. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one V(1); and one Fe(1) atom to form distorted MgMg10VFe cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10VFe cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(2)Mg10V2 cuboctahedra; edges with four Mg(3,3)Mg10VFe cuboctahedra;  a faceface with one V(1)Mg12 cuboctahedra;  a faceface with one Fe(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with five Mg(2,2)Mg10V2 cuboctahedra; and faces with six Mg(3,3)Mg10VFe cuboctahedra. In the sixth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve Mg(3,3)Mg10VFe cuboctahedra; edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with six Mg(2,2)Mg10V2 cuboctahedra; edges with six Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with three Mg(2,2)Mg10V2 cuboctahedra; faces with three equivalent V(1)Mg12 cuboctahedra; faces with three equivalent Fe(1)Mg12 cuboctahedra; and faces with six Mg(3,3)Mg10VFe cuboctahedra. V(1) is bonded to six Mg(2,2) and six Mg(3,3) atoms to form VMg12 cuboctahedra that share corners with six equivalent V(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with six Mg(2,2)Mg10V2 cuboctahedra; edges with twelve Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent Fe(1)Mg12 cuboctahedra; faces with six Mg(2,2)Mg10V2 cuboctahedra; faces with six Mg(3,3)Mg10VFe cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Fe(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form FeMg12 cuboctahedra that share corners with six equivalent Fe(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Mg10V2 cuboctahedra; edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with twelve Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with six Mg(3,3)Mg10VFe cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.
Mg14VFe crystallizes in the hexagonal P-6m2 space group. There are six 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 Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent V(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Mg10Fe2 cuboctahedra; corners with eight Mg(2,2)Mg10V2 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent Mg(2)Mg10V2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Fe(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Mg10Fe2 cuboctahedra; and faces with ten Mg(3,3)Mg10VFe cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.08 Å. There are two shorter (3.14 Å) and two longer (3.15 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3,3) bond lengths are 3.07 Å. Both Mg(1)-Fe(1) bond lengths are 3.14 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 MgMg10V2 cuboctahedra that share corners with four equivalent Fe(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10V2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Fe2 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; edges with eight Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with four Mg(2,2)Mg10V2 cuboctahedra; and faces with ten Mg(3,3)Mg10VFe cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.07 Å. There are two shorter (3.13 Å) and two longer (3.16 Å) Mg(2)-Mg(2,2) bond lengths. All Mg(2)-Mg(3,3) bond lengths are 3.11 Å. Both Mg(2)-V(1) bond lengths are 3.14 Å. In the third Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent V(1) atoms to form MgMg10V2 cuboctahedra that share corners with four equivalent Fe(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10V2 cuboctahedra; corners with eight equivalent Mg(1)Mg10Fe2 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; edges with eight Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10V2 cuboctahedra; and faces with ten Mg(3,3)Mg10VFe cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.07 Å. All Mg(2)-Mg(3,3) bond lengths are 3.11 Å. Both Mg(2)-V(1) bond lengths are 3.14 Å. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1); two Mg(2,2); two equivalent Mg(4); four equivalent Mg(3); one V(1); and one Fe(1) atom to form distorted MgMg10VFe cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10VFe cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with four Mg(2,2)Mg10V2 cuboctahedra; edges with four equivalent Mg(3)Mg10VFe cuboctahedra;  a faceface with one V(1)Mg12 cuboctahedra;  a faceface with one Fe(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with five Mg(2,2)Mg10V2 cuboctahedra; and faces with six Mg(3,3)Mg10VFe cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.14 Å. There are two shorter (3.03 Å) and two longer (3.26 Å) Mg(3)-Mg(3) bond lengths. The Mg(3)-V(1) bond length is 3.05 Å. The Mg(3)-Fe(1) bond length is 3.01 Å. In the fifth Mg site, Mg(3) is bonded to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one V(1); and one Fe(1) atom to form distorted MgMg10VFe cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)Mg10VFe cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent V(1)Mg12 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(2)Mg10V2 cuboctahedra; edges with four Mg(3,3)Mg10VFe cuboctahedra;  a faceface with one V(1)Mg12 cuboctahedra;  a faceface with one Fe(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with five Mg(2,2)Mg10V2 cuboctahedra; and faces with six Mg(3,3)Mg10VFe cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.14 Å. There is one shorter (3.03 Å) and one longer (3.26 Å) Mg(3)-Mg(3) bond length. The Mg(3)-V(1) bond length is 3.05 Å. The Mg(3)-Fe(1) bond length is 3.01 Å. In the sixth Mg site, Mg(4) is bonded to three equivalent Mg(1); three Mg(2,2); and six Mg(3,3) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(4)Mg12 cuboctahedra; corners with twelve Mg(3,3)Mg10VFe cuboctahedra; edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with six Mg(2,2)Mg10V2 cuboctahedra; edges with six Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with three Mg(2,2)Mg10V2 cuboctahedra; faces with three equivalent V(1)Mg12 cuboctahedra; faces with three equivalent Fe(1)Mg12 cuboctahedra; and faces with six Mg(3,3)Mg10VFe cuboctahedra. V(1) is bonded to six Mg(2,2) and six Mg(3,3) atoms to form VMg12 cuboctahedra that share corners with six equivalent V(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with six Mg(2,2)Mg10V2 cuboctahedra; edges with twelve Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent Fe(1)Mg12 cuboctahedra; faces with six Mg(2,2)Mg10V2 cuboctahedra; faces with six Mg(3,3)Mg10VFe cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra. Fe(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form FeMg12 cuboctahedra that share corners with six equivalent Fe(1)Mg12 cuboctahedra; corners with twelve Mg(2,2)Mg10V2 cuboctahedra; edges with six equivalent Mg(1)Mg10Fe2 cuboctahedra; edges with twelve Mg(3,3)Mg10VFe cuboctahedra; faces with two equivalent V(1)Mg12 cuboctahedra; faces with six equivalent Mg(1)Mg10Fe2 cuboctahedra; faces with six Mg(3,3)Mg10VFe cuboctahedra; and faces with six equivalent Mg(4)Mg12 cuboctahedra.