MgTi crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent Ti(1)Mg6Ti6 cuboctahedra; corners with fourteen equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with eight equivalent Ti(2)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; and faces with ten Ti(2,2)Mg6Ti6 cuboctahedra. In the second Mg site, Mg(2) is bonded to six equivalent Mg(1) and six Ti(2,2) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(2,2)Mg6Ti6 cuboctahedra; edges with six Ti(2,2)Mg6Ti6 cuboctahedra; edges with twelve equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Ti(1)Mg6Ti6 cuboctahedra; and faces with six Ti(2,2)Mg6Ti6 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Mg(1) and six Ti(2,2) atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent Ti(1)Mg6Ti6 cuboctahedra; corners with twelve equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with six equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with twelve Ti(2,2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(2)Mg6Ti6 cuboctahedra; and faces with six Ti(2,2)Mg6Ti6 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with fourteen Ti(2,2)Mg6Ti6 cuboctahedra; edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra; edges with eight equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six Ti(2,2)Mg6Ti6 cuboctahedra; and faces with ten equivalent Mg(1)Mg6Ti6 cuboctahedra. In the third Ti site, Ti(2) is bonded to two equivalent Mg(2); four equivalent Mg(1); two equivalent Ti(1); and four Ti(2,2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with fourteen Ti(2,2)Mg6Ti6 cuboctahedra; edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four Ti(2,2)Mg6Ti6 cuboctahedra; edges with eight equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six Ti(2,2)Mg6Ti6 cuboctahedra; and faces with ten equivalent Mg(1)Mg6Ti6 cuboctahedra.
MgTi crystallizes in the hexagonal P-6m2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with four equivalent Ti(1)Mg6Ti6 cuboctahedra; corners with fourteen equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with two equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with eight equivalent Ti(2)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; and faces with ten Ti(2,2)Mg6Ti6 cuboctahedra. Both Mg(1)-Mg(2) bond lengths are 3.04 Å. There are two shorter (2.95 Å) and two longer (3.18 Å) Mg(1)-Mg(1) bond lengths. Both Mg(1)-Ti(1) bond lengths are 3.07 Å. All Mg(1)-Ti(2) bond lengths are 3.04 Å. In the second Mg site, Mg(2) is bonded to six equivalent Mg(1) and six Ti(2,2) atoms to form distorted MgMg6Ti6 cuboctahedra that share corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with twelve Ti(2,2)Mg6Ti6 cuboctahedra; edges with six Ti(2,2)Mg6Ti6 cuboctahedra; edges with twelve equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Ti(1)Mg6Ti6 cuboctahedra; and faces with six Ti(2,2)Mg6Ti6 cuboctahedra. All Mg(2)-Ti(2,2) bond lengths are 3.08 Å. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent Mg(1) and six Ti(2,2) atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent Ti(1)Mg6Ti6 cuboctahedra; corners with twelve equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with six equivalent Mg(1)Mg6Ti6 cuboctahedra; edges with twelve Ti(2,2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with six equivalent Mg(2)Mg6Ti6 cuboctahedra; and faces with six Ti(2,2)Mg6Ti6 cuboctahedra. All Ti(1)-Ti(2,2) bond lengths are 2.89 Å. In the second Ti site, Ti(2) is bonded to two equivalent Mg(2), four equivalent Mg(1), two equivalent Ti(1), and four equivalent Ti(2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with fourteen Ti(2,2)Mg6Ti6 cuboctahedra; edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra; edges with eight equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six Ti(2,2)Mg6Ti6 cuboctahedra; and faces with ten equivalent Mg(1)Mg6Ti6 cuboctahedra. All Ti(2)-Mg(1) bond lengths are 3.04 Å. There are two shorter (2.74 Å) and two longer (3.40 Å) Ti(2)-Ti(2) bond lengths. In the third Ti site, Ti(2) is bonded to two equivalent Mg(2); four equivalent Mg(1); two equivalent Ti(1); and four Ti(2,2) atoms to form distorted TiMg6Ti6 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra; corners with fourteen Ti(2,2)Mg6Ti6 cuboctahedra; edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra; edges with four equivalent Ti(1)Mg6Ti6 cuboctahedra; edges with four Ti(2,2)Mg6Ti6 cuboctahedra; edges with eight equivalent Mg(1)Mg6Ti6 cuboctahedra; faces with two equivalent Mg(2)Mg6Ti6 cuboctahedra; faces with two equivalent Ti(1)Mg6Ti6 cuboctahedra; faces with six Ti(2,2)Mg6Ti6 cuboctahedra; and faces with ten equivalent Mg(1)Mg6Ti6 cuboctahedra. There is one shorter (2.74 Å) and one longer (3.40 Å) Ti(2)-Ti(2) bond length.