Mg14YFe crystallizes in the hexagonal P-6m2 space group. There are five 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 Y(1) atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent Fe(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Y2Mg10 cuboctahedra; corners with eight equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with two equivalent Y(1)Mg12 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(1)Y2Mg10 cuboctahedra; edges with eight equivalent Mg(3)YMg10Fe cuboctahedra; faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Y2Mg10 cuboctahedra; and faces with ten Mg(3,3)YMg10Fe 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 Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Y(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Fe2 cuboctahedra; corners with eight equivalent Mg(1)Y2Mg10 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)YMg10Fe cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Y2Mg10 cuboctahedra; faces with two equivalent Fe(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10Fe2 cuboctahedra; and faces with ten Mg(3,3)YMg10Fe cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one Y(1); and one Fe(1) atom to form distorted MgYMg10Fe cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)YMg10Fe cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Y(1)Mg12 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(1)Y2Mg10 cuboctahedra; edges with four Mg(3,3)YMg10Fe cuboctahedra;  a faceface with one Y(1)Mg12 cuboctahedra;  a faceface with one Fe(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Fe2 cuboctahedra; faces with five equivalent Mg(1)Y2Mg10 cuboctahedra; and faces with six Mg(3,3)YMg10Fe cuboctahedra. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Y(1), and one Fe(1) atom to form distorted MgYMg10Fe cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)YMg10Fe cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Y(1)Mg12 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(1)Y2Mg10 cuboctahedra; edges with four equivalent Mg(3)YMg10Fe cuboctahedra;  a faceface with one Y(1)Mg12 cuboctahedra;  a faceface with one Fe(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Fe2 cuboctahedra; faces with five equivalent Mg(1)Y2Mg10 cuboctahedra; and faces with six Mg(3,3)YMg10Fe cuboctahedra. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three equivalent Mg(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)YMg10Fe cuboctahedra; edges with six equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with six equivalent Mg(1)Y2Mg10 cuboctahedra; edges with six Mg(3,3)YMg10Fe cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg10Fe2 cuboctahedra; faces with three equivalent Mg(1)Y2Mg10 cuboctahedra; faces with three equivalent Y(1)Mg12 cuboctahedra; faces with three equivalent Fe(1)Mg12 cuboctahedra; and faces with six Mg(3,3)YMg10Fe cuboctahedra. Y(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form YMg12 cuboctahedra that share corners with six equivalent Y(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with six equivalent Mg(1)Y2Mg10 cuboctahedra; edges with twelve Mg(3,3)YMg10Fe cuboctahedra; faces with two equivalent Fe(1)Mg12 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; faces with six equivalent Mg(1)Y2Mg10 cuboctahedra; and faces with six Mg(3,3)YMg10Fe cuboctahedra. Fe(1) is bonded to six equivalent Mg(2) and six Mg(3,3) atoms to form FeMg12 cuboctahedra that share corners with six equivalent Fe(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Y2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with twelve Mg(3,3)YMg10Fe cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Fe2 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; and faces with six Mg(3,3)YMg10Fe cuboctahedra.
Mg14YFe crystallizes in the hexagonal P-6m2 space group. There are five 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 Y(1) atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent Fe(1)Mg12 cuboctahedra; corners with six equivalent Mg(1)Y2Mg10 cuboctahedra; corners with eight equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with two equivalent Y(1)Mg12 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with four equivalent Mg(1)Y2Mg10 cuboctahedra; edges with eight equivalent Mg(3)YMg10Fe cuboctahedra; faces with two equivalent Mg(2)Mg10Fe2 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with four equivalent Mg(1)Y2Mg10 cuboctahedra; and faces with ten Mg(3,3)YMg10Fe cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.13 Å. There are two shorter (3.09 Å) and two longer (3.31 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3) bond lengths are 3.27 Å. Both Mg(1)-Y(1) bond lengths are 3.20 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 Fe(1) atoms to form distorted MgMg10Fe2 cuboctahedra that share corners with four equivalent Y(1)Mg12 cuboctahedra; corners with six equivalent Mg(2)Mg10Fe2 cuboctahedra; corners with eight equivalent Mg(1)Y2Mg10 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(4)Mg12 cuboctahedra; edges with eight equivalent Mg(3)YMg10Fe cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with two equivalent Mg(1)Y2Mg10 cuboctahedra; faces with two equivalent Fe(1)Mg12 cuboctahedra; faces with four equivalent Mg(2)Mg10Fe2 cuboctahedra; and faces with ten Mg(3,3)YMg10Fe cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.20 Å. There are two shorter (3.15 Å) and two longer (3.24 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3) bond lengths are 3.06 Å. Both Mg(2)-Fe(1) bond lengths are 3.20 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); one Y(1); and one Fe(1) atom to form distorted MgYMg10Fe cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)YMg10Fe cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Y(1)Mg12 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(1)Y2Mg10 cuboctahedra; edges with four Mg(3,3)YMg10Fe cuboctahedra;  a faceface with one Y(1)Mg12 cuboctahedra;  a faceface with one Fe(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Fe2 cuboctahedra; faces with five equivalent Mg(1)Y2Mg10 cuboctahedra; and faces with six Mg(3,3)YMg10Fe cuboctahedra. Both Mg(3)-Mg(4) bond lengths are 3.21 Å. There are two shorter (3.12 Å) and two longer (3.28 Å) Mg(3)-Mg(3,3) bond lengths. The Mg(3)-Y(1) bond length is 3.24 Å. The Mg(3)-Fe(1) bond length is 3.00 Å. In the fourth Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), one Y(1), and one Fe(1) atom to form distorted MgYMg10Fe cuboctahedra that share corners with four equivalent Mg(4)Mg12 cuboctahedra; corners with fourteen Mg(3,3)YMg10Fe cuboctahedra; edges with two equivalent Mg(4)Mg12 cuboctahedra; edges with two equivalent Y(1)Mg12 cuboctahedra; edges with two equivalent Fe(1)Mg12 cuboctahedra; edges with four equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with four equivalent Mg(1)Y2Mg10 cuboctahedra; edges with four equivalent Mg(3)YMg10Fe cuboctahedra;  a faceface with one Y(1)Mg12 cuboctahedra;  a faceface with one Fe(1)Mg12 cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with five equivalent Mg(2)Mg10Fe2 cuboctahedra; faces with five equivalent Mg(1)Y2Mg10 cuboctahedra; and faces with six Mg(3,3)YMg10Fe cuboctahedra. Both Mg(3)-Mg(1) bond lengths are 3.27 Å. Both Mg(3)-Mg(2) bond lengths are 3.06 Å. Both Mg(3)-Mg(4) bond lengths are 3.21 Å. The Mg(3)-Y(1) bond length is 3.24 Å. The Mg(3)-Fe(1) bond length is 3.00 Å. In the fifth Mg site, Mg(4) is bonded to three equivalent Mg(1); three equivalent Mg(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)YMg10Fe cuboctahedra; edges with six equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with six equivalent Mg(1)Y2Mg10 cuboctahedra; edges with six Mg(3,3)YMg10Fe cuboctahedra; faces with two equivalent Mg(4)Mg12 cuboctahedra; faces with three equivalent Mg(2)Mg10Fe2 cuboctahedra; faces with three equivalent Mg(1)Y2Mg10 cuboctahedra; faces with three equivalent Y(1)Mg12 cuboctahedra; faces with three equivalent Fe(1)Mg12 cuboctahedra; and faces with six Mg(3,3)YMg10Fe cuboctahedra. Y(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form YMg12 cuboctahedra that share corners with six equivalent Y(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with six equivalent Mg(1)Y2Mg10 cuboctahedra; edges with twelve Mg(3,3)YMg10Fe cuboctahedra; faces with two equivalent Fe(1)Mg12 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; faces with six equivalent Mg(1)Y2Mg10 cuboctahedra; and faces with six Mg(3,3)YMg10Fe cuboctahedra. Fe(1) is bonded to six equivalent Mg(2) and six Mg(3,3) atoms to form FeMg12 cuboctahedra that share corners with six equivalent Fe(1)Mg12 cuboctahedra; corners with twelve equivalent Mg(1)Y2Mg10 cuboctahedra; edges with six equivalent Mg(2)Mg10Fe2 cuboctahedra; edges with twelve Mg(3,3)YMg10Fe cuboctahedra; faces with two equivalent Y(1)Mg12 cuboctahedra; faces with six equivalent Mg(2)Mg10Fe2 cuboctahedra; faces with six equivalent Mg(4)Mg12 cuboctahedra; and faces with six Mg(3,3)YMg10Fe cuboctahedra.