Mg5Ti crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with four equivalent Mg(5)Mg10Ti2 cuboctahedra, edges with eight equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg12 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ti2 cuboctahedra. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(5), and four equivalent Ti(1) atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg10Ti2 cuboctahedra, and faces with six equivalent Mg(5)Mg10Ti2 cuboctahedra. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), four equivalent Mg(4), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(1)Mg12 cuboctahedra, edges with three equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with four equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(4)Mg10Ti2 cuboctahedra, and faces with six equivalent Ti(1)Mg10Ti2 cuboctahedra. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(4), two equivalent Mg(5), four equivalent Mg(3), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(5)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(5)Mg10Ti2 cuboctahedra, edges with three equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with two equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(4)Mg10Ti2 cuboctahedra, and faces with six equivalent Mg(1)Mg12 cuboctahedra. In the fifth Mg site, Mg(5) is bonded to two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), four equivalent Mg(1), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(5)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with three equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Mg8Ti4 cuboctahedra. Ti(1) is bonded to two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(5), four equivalent Mg(2), and two equivalent Ti(1) atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(5)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(5)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with eight equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg10Ti2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Ti2 cuboctahedra.
Mg5Ti crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), and four equivalent Mg(5) atoms to form MgMg12 cuboctahedra that share corners with six equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with four equivalent Mg(5)Mg10Ti2 cuboctahedra, edges with eight equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg12 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ti2 cuboctahedra. Both Mg(1)-Mg(1) bond lengths are 3.11 Å. Both Mg(1)-Mg(2) bond lengths are 3.20 Å. Both Mg(1)-Mg(3) bond lengths are 3.22 Å. Both Mg(1)-Mg(4) bond lengths are 3.18 Å. All Mg(1)-Mg(5) bond lengths are 3.15 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(5), and four equivalent Ti(1) atoms to form MgMg8Ti4 cuboctahedra that share corners with six equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(1)Mg12 cuboctahedra, edges with four equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg10Ti2 cuboctahedra, and faces with six equivalent Mg(5)Mg10Ti2 cuboctahedra. Both Mg(2)-Mg(2) bond lengths are 3.11 Å. Both Mg(2)-Mg(3) bond lengths are 3.04 Å. Both Mg(2)-Mg(5) bond lengths are 3.13 Å. All Mg(2)-Ti(1) bond lengths are 3.11 Å. In the third Mg site, Mg(3) is bonded to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), four equivalent Mg(4), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(3)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(1)Mg12 cuboctahedra, corners with six equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with three equivalent Mg(1)Mg12 cuboctahedra, edges with three equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with four equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(4)Mg10Ti2 cuboctahedra, and faces with six equivalent Ti(1)Mg10Ti2 cuboctahedra. Both Mg(3)-Mg(3) bond lengths are 3.11 Å. All Mg(3)-Mg(4) bond lengths are 3.13 Å. Both Mg(3)-Ti(1) bond lengths are 3.10 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(1), two equivalent Mg(4), two equivalent Mg(5), four equivalent Mg(3), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(5)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(5)Mg10Ti2 cuboctahedra, edges with three equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(3)Mg10Ti2 cuboctahedra, edges with eight equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with two equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with two equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(4)Mg10Ti2 cuboctahedra, and faces with six equivalent Mg(1)Mg12 cuboctahedra. Both Mg(4)-Mg(4) bond lengths are 3.11 Å. Both Mg(4)-Mg(5) bond lengths are 3.27 Å. Both Mg(4)-Ti(1) bond lengths are 3.10 Å. In the fifth Mg site, Mg(5) is bonded to two equivalent Mg(2), two equivalent Mg(4), two equivalent Mg(5), four equivalent Mg(1), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(5)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with three equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg12 cuboctahedra, edges with eight equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(3)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg12 cuboctahedra, and faces with six equivalent Mg(2)Mg8Ti4 cuboctahedra. Both Mg(5)-Mg(5) bond lengths are 3.11 Å. Both Mg(5)-Ti(1) bond lengths are 3.09 Å. Ti(1) is bonded to two equivalent Mg(3), two equivalent Mg(4), two equivalent Mg(5), four equivalent Mg(2), and two equivalent Ti(1) atoms to form TiMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, corners with six equivalent Mg(5)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with three equivalent Mg(5)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(2)Mg8Ti4 cuboctahedra, edges with eight equivalent Mg(1)Mg12 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(5)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(1)Mg12 cuboctahedra, faces with four equivalent Mg(2)Mg8Ti4 cuboctahedra, faces with four equivalent Ti(1)Mg10Ti2 cuboctahedra, and faces with six equivalent Mg(3)Mg10Ti2 cuboctahedra. Both Ti(1)-Ti(1) bond lengths are 3.11 Å.