Mg6TiNi crystallizes in the orthorhombic Amm2 space group. There are four 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), two equivalent Ti(1), and two equivalent Ni(1) atoms to form distorted MgMg8Ti2Ni2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with four equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Ni(1) atoms. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, and faces with six equivalent Ni(1)Mg10Ti2 cuboctahedra. Ti(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms to form TiMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra. Ni(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted NiMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with six equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ti2 cuboctahedra.
Mg6TiNi crystallizes in the orthorhombic Amm2 space group. There are four 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), two equivalent Ti(1), and two equivalent Ni(1) atoms to form distorted MgMg8Ti2Ni2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with four equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra. There is one shorter (2.92 Å) and one longer (2.99 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 2.98 Å. Both Mg(1)-Mg(3) bond lengths are 3.11 Å. Both Mg(1)-Mg(4) bond lengths are 3.02 Å. There is one shorter (3.09 Å) and one longer (3.15 Å) Mg(1)-Ti(1) bond length. There is one shorter (2.96 Å) and one longer (3.28 Å) Mg(1)-Ni(1) bond length. In the second Mg site, Mg(2) is bonded in a 12-coordinate geometry to two equivalent Mg(1), two equivalent Mg(2), two equivalent Mg(3), two equivalent Mg(4), two equivalent Ti(1), and two equivalent Ni(1) atoms. There is one shorter (2.92 Å) and one longer (2.99 Å) Mg(2)-Mg(2) bond length. There is one shorter (2.88 Å) and one longer (3.36 Å) Mg(2)-Mg(3) bond length. There is one shorter (3.06 Å) and one longer (3.18 Å) Mg(2)-Mg(4) bond length. Both Mg(2)-Ti(1) bond lengths are 3.01 Å. Both Mg(2)-Ni(1) bond lengths are 2.94 Å. In the third Mg site, Mg(3) is bonded in a distorted water-like geometry to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms. Both Mg(3)-Mg(4) bond lengths are 2.96 Å. Both Mg(3)-Ni(1) bond lengths are 2.93 Å. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted MgMg10Ti2 cuboctahedra that share corners with six equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, and faces with six equivalent Ni(1)Mg10Ti2 cuboctahedra. Both Mg(4)-Ti(1) bond lengths are 2.92 Å. Ti(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ni(1) atoms to form TiMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with six equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ti2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ti2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra. Both Ti(1)-Ni(1) bond lengths are 2.96 Å. Ni(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Ti(1) atoms to form distorted NiMg10Ti2 cuboctahedra that share corners with four equivalent Ti(1)Mg10Ni2 cuboctahedra, corners with six equivalent Ni(1)Mg10Ti2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, edges with two equivalent Ti(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, faces with two equivalent Ti(1)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ti2 cuboctahedra, faces with four equivalent Mg(1)Mg8Ti2Ni2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ti2 cuboctahedra.