Mg6MoFe 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 Mo(1), and two equivalent Fe(1) atoms to form distorted MgMg8Fe2Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Mg10Mo2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, edges with two equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Mo(1), and two equivalent Fe(1) atoms. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to four equivalent Mg(1) and two equivalent Fe(1) atoms. In the fourth Mg site, Mg(4) is bonded in a distorted bent 120 degrees geometry to four equivalent Mg(1) and two equivalent Mo(1) atoms. Mo(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Fe(1) atoms to form MoMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, edges with two equivalent Fe(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra. Fe(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mo(1) atoms to form FeMg10Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10Mo2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra.
Mg6MoFe 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 Mo(1), and two equivalent Fe(1) atoms to form distorted MgMg8Fe2Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg10Fe2 cuboctahedra, corners with four equivalent Fe(1)Mg10Mo2 cuboctahedra, corners with ten equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, edges with two equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Fe2 cuboctahedra, edges with two equivalent Fe(1)Mg10Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra. There is one shorter (2.95 Å) and one longer (2.98 Å) Mg(1)-Mg(1) bond length. Both Mg(1)-Mg(2) bond lengths are 3.01 Å. Both Mg(1)-Mg(3) bond lengths are 3.01 Å. Both Mg(1)-Mg(4) bond lengths are 3.00 Å. There is one shorter (3.01 Å) and one longer (3.04 Å) Mg(1)-Mo(1) bond length. There is one shorter (3.01 Å) and one longer (3.04 Å) Mg(1)-Fe(1) bond length. In the second Mg site, Mg(2) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent Mo(1), and two equivalent Fe(1) atoms. Both Mg(2)-Mo(1) bond lengths are 2.95 Å. Both Mg(2)-Fe(1) bond lengths are 2.95 Å. In the third Mg site, Mg(3) is bonded in a 2-coordinate geometry to four equivalent Mg(1) and two equivalent Fe(1) atoms. Both Mg(3)-Fe(1) bond lengths are 2.92 Å. In the fourth Mg site, Mg(4) is bonded in a distorted bent 120 degrees geometry to four equivalent Mg(1) and two equivalent Mo(1) atoms. Both Mg(4)-Mo(1) bond lengths are 2.90 Å. Mo(1) is bonded to two equivalent Mg(4), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Fe(1) atoms to form MoMg10Fe2 cuboctahedra that share corners with four equivalent Fe(1)Mg10Mo2 cuboctahedra, corners with six equivalent Mo(1)Mg10Fe2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, edges with two equivalent Fe(1)Mg10Mo2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra. Both Mo(1)-Fe(1) bond lengths are 2.96 Å. Fe(1) is bonded to two equivalent Mg(3), four equivalent Mg(1), four equivalent Mg(2), and two equivalent Mo(1) atoms to form FeMg10Mo2 cuboctahedra that share corners with four equivalent Mo(1)Mg10Fe2 cuboctahedra, corners with six equivalent Fe(1)Mg10Mo2 cuboctahedra, corners with eight equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, edges with two equivalent Mo(1)Mg10Fe2 cuboctahedra, edges with four equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra, faces with two equivalent Mo(1)Mg10Fe2 cuboctahedra, faces with two equivalent Fe(1)Mg10Mo2 cuboctahedra, and faces with four equivalent Mg(1)Mg8Fe2Mo2 cuboctahedra.