Mg3Ti is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), six equivalent Mg(2), and four equivalent Ti(1) atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent Ti(1)Mg10Ti2 cuboctahedra, corners with fourteen equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with four equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with twelve equivalent Mg(2)Mg9Ti3 cuboctahedra, faces with two equivalent Mg(1)Mg8Ti4 cuboctahedra, faces with six equivalent Ti(1)Mg10Ti2 cuboctahedra, and faces with twelve equivalent Mg(2)Mg9Ti3 cuboctahedra. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1), six equivalent Mg(2), and three equivalent Ti(1) atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with six equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with six equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with six equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with six equivalent Mg(1)Mg8Ti4 cuboctahedra, faces with six equivalent Ti(1)Mg10Ti2 cuboctahedra, and faces with eight equivalent Mg(2)Mg9Ti3 cuboctahedra. Ti(1) is bonded to four equivalent Mg(1), six equivalent Mg(2), and two equivalent Ti(1) atoms to form TiMg10Ti2 cuboctahedra that share corners with four equivalent Mg(1)Mg8Ti4 cuboctahedra, corners with fourteen equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with two equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with twelve equivalent Mg(2)Mg9Ti3 cuboctahedra, faces with two equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with six equivalent Mg(1)Mg8Ti4 cuboctahedra, and faces with twelve equivalent Mg(2)Mg9Ti3 cuboctahedra.
Mg3Ti is beta-derived structured and crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), six equivalent Mg(2), and four equivalent Ti(1) atoms to form MgMg8Ti4 cuboctahedra that share corners with four equivalent Ti(1)Mg10Ti2 cuboctahedra, corners with fourteen equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with four equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with twelve equivalent Mg(2)Mg9Ti3 cuboctahedra, faces with two equivalent Mg(1)Mg8Ti4 cuboctahedra, faces with six equivalent Ti(1)Mg10Ti2 cuboctahedra, and faces with twelve equivalent Mg(2)Mg9Ti3 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.07 Å. There are four shorter (3.11 Å) and two longer (3.12 Å) Mg(1)-Mg(2) bond lengths. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg(1)-Ti(1) bond lengths. In the second Mg site, Mg(2) is bonded to three equivalent Mg(1), six equivalent Mg(2), and three equivalent Ti(1) atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with six equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with six equivalent Mg(2)Mg9Ti3 cuboctahedra, edges with six equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with six equivalent Mg(1)Mg8Ti4 cuboctahedra, faces with six equivalent Ti(1)Mg10Ti2 cuboctahedra, and faces with eight equivalent Mg(2)Mg9Ti3 cuboctahedra. There are two shorter (3.07 Å) and four longer (3.12 Å) Mg(2)-Mg(2) bond lengths. There are two shorter (3.10 Å) and one longer (3.12 Å) Mg(2)-Ti(1) bond length. Ti(1) is bonded to four equivalent Mg(1), six equivalent Mg(2), and two equivalent Ti(1) atoms to form TiMg10Ti2 cuboctahedra that share corners with four equivalent Mg(1)Mg8Ti4 cuboctahedra, corners with fourteen equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with two equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti4 cuboctahedra, edges with twelve equivalent Mg(2)Mg9Ti3 cuboctahedra, faces with two equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with six equivalent Mg(1)Mg8Ti4 cuboctahedra, and faces with twelve equivalent Mg(2)Mg9Ti3 cuboctahedra. Both Ti(1)-Ti(1) bond lengths are 3.07 Å.