MgFe2(SO5)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-50°. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-47°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom.
MgFe2(SO5)2 crystallizes in the triclinic P-1 space group. Mg(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form MgO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. Both Mg(1)-O(1) bond lengths are 2.18 Å. Both Mg(1)-O(3) bond lengths are 2.10 Å. Both Mg(1)-O(5) bond lengths are 2.05 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent S(1)O4 tetrahedra, and faces with two equivalent Mg(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Fe(1)-O(1) bond lengths are 2.19 Å. Both Fe(1)-O(3) bond lengths are 2.12 Å. Both Fe(1)-O(5) bond lengths are 1.90 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with four equivalent S(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 42-50°. Both Fe(2)-O(2) bond lengths are 2.12 Å. Both Fe(2)-O(4) bond lengths are 2.12 Å. Both Fe(2)-O(5) bond lengths are 1.93 Å. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-47°. The S(1)-O(1) bond length is 1.50 Å. The S(1)-O(2) bond length is 1.47 Å. The S(1)-O(3) bond length is 1.52 Å. The S(1)-O(4) bond length is 1.47 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Mg(1), one Fe(1), and one S(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Fe(2) and one S(1) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(1), and one Fe(2) atom.