Mg6NiGa crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) 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 Ni(1), and two equivalent Ga(1) atoms. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(1,1); four equivalent Mg(3); and two equivalent Ni(1) atoms to form MgMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10Ga2 cuboctahedra, corners with six equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Ga2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ga2 cuboctahedra, and faces with six equivalent Ga(1)Mg10Ni2 cuboctahedra. In the third Mg site, Mg(3) 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 Ni(1), and two equivalent Ga(1) atoms. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four equivalent Mg(3); and two equivalent Ga(1) atoms to form MgMg10Ga2 cuboctahedra that share corners with four equivalent Ga(1)Mg10Ni2 cuboctahedra, corners with six equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with two equivalent Ga(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Ga(1)Mg10Ni2 cuboctahedra, and faces with six equivalent Ni(1)Mg10Ga2 cuboctahedra. In the fifth Mg site, Mg(1) 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 Ni(1), and two equivalent Ga(1) atoms. Ni(1) is bonded to two equivalent Mg(2); four Mg(1,1); four equivalent Mg(3); and two equivalent Ga(1) atoms to form NiMg10Ga2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Ni2 cuboctahedra, corners with six equivalent Ni(1)Mg10Ga2 cuboctahedra, edges with two equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with four equivalent Ga(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ga2 cuboctahedra, faces with two equivalent Ga(1)Mg10Ni2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ga2 cuboctahedra. Ga(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form GaMg10Ni2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ga2 cuboctahedra, corners with six equivalent Ga(1)Mg10Ni2 cuboctahedra, edges with two equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with four equivalent Ni(1)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ga2 cuboctahedra, faces with two equivalent Ga(1)Mg10Ni2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Ni2 cuboctahedra.
Mg6NiGa crystallizes in the orthorhombic Amm2 space group. There are five inequivalent Mg sites. In the first Mg site, Mg(1) 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 Ni(1), and two equivalent Ga(1) atoms. There is one shorter (3.00 Å) and one longer (3.18 Å) Mg(1)-Mg(1) bond length. There is one shorter (3.00 Å) and one longer (3.03 Å) Mg(1)-Mg(2) bond length. Both Mg(1)-Mg(3) bond lengths are 3.07 Å. Both Mg(1)-Mg(4) bond lengths are 2.97 Å. There is one shorter (2.91 Å) and one longer (3.11 Å) Mg(1)-Ni(1) bond length. Both Mg(1)-Ga(1) bond lengths are 2.93 Å. In the second Mg site, Mg(2) is bonded to two equivalent Mg(4); four Mg(1,1); four equivalent Mg(3); and two equivalent Ni(1) atoms to form MgMg10Ni2 cuboctahedra that share corners with four equivalent Ni(1)Mg10Ga2 cuboctahedra, corners with six equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with two equivalent Ni(1)Mg10Ga2 cuboctahedra, edges with four equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ga2 cuboctahedra, and faces with six equivalent Ga(1)Mg10Ni2 cuboctahedra. Both Mg(2)-Mg(4) bond lengths are 2.99 Å. The Mg(2)-Mg(1) bond length is 3.00 Å. All Mg(2)-Mg(3) bond lengths are 2.98 Å. Both Mg(2)-Ni(1) bond lengths are 3.09 Å. In the third Mg site, Mg(3) 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 Ni(1), and two equivalent Ga(1) atoms. There is one shorter (2.90 Å) and one longer (3.27 Å) Mg(3)-Mg(3) bond length. There is one shorter (2.99 Å) and one longer (3.04 Å) Mg(3)-Mg(4) bond length. Both Mg(3)-Ni(1) bond lengths are 2.89 Å. There is one shorter (2.85 Å) and one longer (3.17 Å) Mg(3)-Ga(1) bond length. In the fourth Mg site, Mg(4) is bonded to two equivalent Mg(2); four Mg(1,1); four equivalent Mg(3); and two equivalent Ga(1) atoms to form MgMg10Ga2 cuboctahedra that share corners with four equivalent Ga(1)Mg10Ni2 cuboctahedra, corners with six equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with two equivalent Ga(1)Mg10Ni2 cuboctahedra, edges with four equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Ga(1)Mg10Ni2 cuboctahedra, and faces with six equivalent Ni(1)Mg10Ga2 cuboctahedra. Both Mg(4)-Mg(1) bond lengths are 2.97 Å. Both Mg(4)-Ga(1) bond lengths are 3.09 Å. In the fifth Mg site, Mg(1) 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 Ni(1), and two equivalent Ga(1) atoms. There is one shorter (3.00 Å) and one longer (3.18 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(3) bond lengths are 3.07 Å. There is one shorter (2.91 Å) and one longer (3.11 Å) Mg(1)-Ni(1) bond length. Both Mg(1)-Ga(1) bond lengths are 2.93 Å. Ni(1) is bonded to two equivalent Mg(2); four Mg(1,1); four equivalent Mg(3); and two equivalent Ga(1) atoms to form NiMg10Ga2 cuboctahedra that share corners with four equivalent Mg(2)Mg10Ni2 cuboctahedra, corners with six equivalent Ni(1)Mg10Ga2 cuboctahedra, edges with two equivalent Mg(2)Mg10Ni2 cuboctahedra, edges with four equivalent Ga(1)Mg10Ni2 cuboctahedra, faces with two equivalent Mg(2)Mg10Ni2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ga2 cuboctahedra, faces with two equivalent Ga(1)Mg10Ni2 cuboctahedra, and faces with six equivalent Mg(4)Mg10Ga2 cuboctahedra. Both Ni(1)-Ga(1) bond lengths are 2.94 Å. Ga(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(3), and two equivalent Ni(1) atoms to form GaMg10Ni2 cuboctahedra that share corners with four equivalent Mg(4)Mg10Ga2 cuboctahedra, corners with six equivalent Ga(1)Mg10Ni2 cuboctahedra, edges with two equivalent Mg(4)Mg10Ga2 cuboctahedra, edges with four equivalent Ni(1)Mg10Ga2 cuboctahedra, faces with two equivalent Mg(4)Mg10Ga2 cuboctahedra, faces with two equivalent Ni(1)Mg10Ga2 cuboctahedra, faces with two equivalent Ga(1)Mg10Ni2 cuboctahedra, and faces with six equivalent Mg(2)Mg10Ni2 cuboctahedra.