BaMg14Sb crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form BaMg12 cuboctahedra that share corners with six equivalent Ba(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with six equivalent Mg(1)Ba2Mg10 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Ba2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ba(1); two equivalent Mg(4); four equivalent Mg(1); and four Mg(3,3) atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Ba2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with two equivalent Ba(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg10 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Ba(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Ba2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Sb2 cuboctahedra. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ba(1); two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); and one Sb(1) atom. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ba(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), and one Sb(1) atom. 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, edges with six equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with six equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Ba(1)Mg12 cuboctahedra, faces with three equivalent Mg(1)Ba2Mg10 cuboctahedra, faces with three equivalent Mg(2)Mg10Sb2 cuboctahedra, and faces with three equivalent Sb(1)Mg12 cuboctahedra. Sb(1) is bonded to six equivalent Mg(2) and six Mg(3,3) atoms to form SbMg12 cuboctahedra that share corners with six equivalent Sb(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with six equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Sb2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.
BaMg14Sb crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded to six equivalent Mg(1) and six Mg(3,3) atoms to form BaMg12 cuboctahedra that share corners with six equivalent Ba(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with six equivalent Mg(1)Ba2Mg10 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, faces with six equivalent Mg(1)Ba2Mg10 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra. All Ba(1)-Mg(1) bond lengths are 3.29 Å. All Ba(1)-Mg(3,3) bond lengths are 3.44 Å. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Ba(1); two equivalent Mg(4); four equivalent Mg(1); and four Mg(3,3) atoms to form distorted MgBa2Mg10 cuboctahedra that share corners with four equivalent Sb(1)Mg12 cuboctahedra, corners with six equivalent Mg(1)Ba2Mg10 cuboctahedra, corners with eight equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with two equivalent Ba(1)Mg12 cuboctahedra, edges with four equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, and faces with four equivalent Mg(1)Ba2Mg10 cuboctahedra. Both Mg(1)-Mg(4) bond lengths are 3.26 Å. There are two shorter (3.17 Å) and two longer (3.41 Å) Mg(1)-Mg(1) bond lengths. All Mg(1)-Mg(3,3) bond lengths are 3.37 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four equivalent Mg(2); four Mg(3,3); and two equivalent Sb(1) atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent Ba(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg10Sb2 cuboctahedra, corners with eight equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with two equivalent Sb(1)Mg12 cuboctahedra, edges with four equivalent Mg(2)Mg10Sb2 cuboctahedra, edges with four equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Mg(1)Ba2Mg10 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with two equivalent Sb(1)Mg12 cuboctahedra, and faces with four equivalent Mg(2)Mg10Sb2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 3.33 Å. There are two shorter (3.22 Å) and two longer (3.37 Å) Mg(2)-Mg(2) bond lengths. All Mg(2)-Mg(3,3) bond lengths are 3.17 Å. Both Mg(2)-Sb(1) bond lengths are 3.29 Å. In the third Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ba(1); two equivalent Mg(1); two equivalent Mg(2); two equivalent Mg(4); four Mg(3,3); and one Sb(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.30 Å. There are two shorter (3.18 Å) and two longer (3.40 Å) Mg(3)-Mg(3,3) bond lengths. The Mg(3)-Sb(1) bond length is 3.21 Å. In the fourth Mg site, Mg(3) is bonded in a 12-coordinate geometry to one Ba(1), two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(4), four equivalent Mg(3), and one Sb(1) atom. Both Mg(3)-Mg(4) bond lengths are 3.30 Å. The Mg(3)-Sb(1) bond length is 3.21 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, edges with six equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with six equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with two equivalent Mg(4)Mg12 cuboctahedra, faces with three equivalent Ba(1)Mg12 cuboctahedra, faces with three equivalent Mg(1)Ba2Mg10 cuboctahedra, faces with three equivalent Mg(2)Mg10Sb2 cuboctahedra, and faces with three equivalent Sb(1)Mg12 cuboctahedra. Sb(1) is bonded to six equivalent Mg(2) and six Mg(3,3) atoms to form SbMg12 cuboctahedra that share corners with six equivalent Sb(1)Mg12 cuboctahedra, corners with twelve equivalent Mg(1)Ba2Mg10 cuboctahedra, edges with six equivalent Mg(2)Mg10Sb2 cuboctahedra, faces with two equivalent Ba(1)Mg12 cuboctahedra, faces with six equivalent Mg(2)Mg10Sb2 cuboctahedra, and faces with six equivalent Mg(4)Mg12 cuboctahedra.