MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Mg(2), six equivalent Mg(1), and two equivalent Ti(2) atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(1)Mg2Ti10 cuboctahedra, corners with four equivalent Ti(2)Mg6Ti6 cuboctahedra, corners with six equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with six equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with six equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with eight equivalent Mg(1)Mg10Ti2 cuboctahedra, and faces with eight equivalent Mg(2)Mg6Ti6 cuboctahedra. In the second Mg site, Mg(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 MgMg6Ti6 cuboctahedra that share corners with four equivalent Mg(1)Mg10Ti2 cuboctahedra, corners with four equivalent Ti(1)Mg2Ti10 cuboctahedra, corners with four equivalent Ti(2)Mg6Ti6 cuboctahedra, corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with two equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with six equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with four equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, and faces with eight equivalent Mg(1)Mg10Ti2 cuboctahedra. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(2), four equivalent Ti(2), and six equivalent Ti(1) atoms to form TiMg2Ti10 cuboctahedra that share corners with four equivalent Mg(1)Mg10Ti2 cuboctahedra, corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(2)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with two equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with six equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with eight equivalent Ti(1)Mg2Ti10 cuboctahedra, and faces with eight equivalent Ti(2)Mg6Ti6 cuboctahedra. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), four equivalent Mg(2), two equivalent Ti(2), and four equivalent Ti(1) atoms to form TiMg6Ti6 cuboctahedra that share corners with four equivalent Mg(1)Mg10Ti2 cuboctahedra, corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(1)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, and faces with eight equivalent Ti(1)Mg2Ti10 cuboctahedra.
MgTi is beta-derived structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to four equivalent Mg(2), six equivalent Mg(1), and two equivalent Ti(2) atoms to form MgMg10Ti2 cuboctahedra that share corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(1)Mg2Ti10 cuboctahedra, corners with four equivalent Ti(2)Mg6Ti6 cuboctahedra, corners with six equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with two equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with four equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with six equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with six equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with eight equivalent Mg(1)Mg10Ti2 cuboctahedra, and faces with eight equivalent Mg(2)Mg6Ti6 cuboctahedra. There are two shorter (2.98 Å) and two longer (3.27 Å) Mg(1)-Mg(2) bond lengths. There are two shorter (2.96 Å) and four longer (3.10 Å) Mg(1)-Mg(1) bond lengths. Both Mg(1)-Ti(2) bond lengths are 3.19 Å. In the second Mg site, Mg(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 MgMg6Ti6 cuboctahedra that share corners with four equivalent Mg(1)Mg10Ti2 cuboctahedra, corners with four equivalent Ti(1)Mg2Ti10 cuboctahedra, corners with four equivalent Ti(2)Mg6Ti6 cuboctahedra, corners with six equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with two equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg6Ti6 cuboctahedra, edges with six equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with six equivalent Ti(2)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with four equivalent Ti(1)Mg2Ti10 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, and faces with eight equivalent Mg(1)Mg10Ti2 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 2.96 Å. Both Mg(2)-Ti(1) bond lengths are 3.08 Å. All Mg(2)-Ti(2) bond lengths are 3.07 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Mg(2), four equivalent Ti(2), and six equivalent Ti(1) atoms to form TiMg2Ti10 cuboctahedra that share corners with four equivalent Mg(1)Mg10Ti2 cuboctahedra, corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(2)Mg6Ti6 cuboctahedra, corners with six equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with two equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with four equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with six equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with eight equivalent Ti(1)Mg2Ti10 cuboctahedra, and faces with eight equivalent Ti(2)Mg6Ti6 cuboctahedra. There are two shorter (2.78 Å) and two longer (2.92 Å) Ti(1)-Ti(2) bond lengths. All Ti(1)-Ti(1) bond lengths are 2.96 Å. In the second Ti site, Ti(2) is bonded to two equivalent Mg(1), four equivalent Mg(2), two equivalent Ti(2), and four equivalent Ti(1) atoms to form TiMg6Ti6 cuboctahedra that share corners with four equivalent Mg(1)Mg10Ti2 cuboctahedra, corners with four equivalent Mg(2)Mg6Ti6 cuboctahedra, corners with four equivalent Ti(1)Mg2Ti10 cuboctahedra, corners with six equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with two equivalent Ti(1)Mg2Ti10 cuboctahedra, edges with four equivalent Ti(2)Mg6Ti6 cuboctahedra, edges with six equivalent Mg(1)Mg10Ti2 cuboctahedra, edges with six equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with four equivalent Mg(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(2)Mg6Ti6 cuboctahedra, faces with four equivalent Ti(2)Mg6Ti6 cuboctahedra, and faces with eight equivalent Ti(1)Mg2Ti10 cuboctahedra. Both Ti(2)-Ti(2) bond lengths are 2.96 Å.