MgZn2(FeS2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one S(2), one S(3), one S(4), and one S(7) atom to form distorted MgFe4S4 tetrahedra that share corners with four equivalent Zn(2)S4 tetrahedra. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(3), one S(4), one S(5), one S(6), and one S(8) atom. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(3), one S(4), one S(5), one S(6), and one S(7) atom. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(2), one S(3), one S(5), one S(7), and one S(8) atom. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(2), one S(4), one S(6), one S(7), and one S(8) atom. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one S(1), one S(5), one S(6), and one S(8) atom. In the second Zn site, Zn(2) is bonded to one S(2), one S(3), one S(4), and one S(7) atom to form ZnS4 tetrahedra that share corners with four equivalent Mg(1)Fe4S4 tetrahedra. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(3), one Fe(4), and one Zn(1) atom. In the second S site, S(2) is bonded in a distorted linear geometry to one Mg(1), one Fe(1), one Fe(3), one Fe(4), and one Zn(2) atom. In the third S site, S(3) is bonded in a distorted linear geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Zn(2) atom. In the fourth S site, S(4) is bonded in a distorted linear geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(4), and one Zn(2) atom. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Zn(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Zn(1) atom. In the seventh S site, S(7) is bonded in a distorted linear geometry to one Mg(1), one Fe(2), one Fe(3), one Fe(4), and one Zn(2) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(3), one Fe(4), and one Zn(1) atom.
MgZn2(FeS2)4 crystallizes in the triclinic P1 space group. Mg(1) is bonded to one Fe(1), one Fe(2), one Fe(3), one Fe(4), one S(2), one S(3), one S(4), and one S(7) atom to form distorted MgFe4S4 tetrahedra that share corners with four equivalent Zn(2)S4 tetrahedra. The Mg(1)-Fe(1) bond length is 2.67 Å. The Mg(1)-Fe(2) bond length is 2.68 Å. The Mg(1)-Fe(3) bond length is 2.68 Å. The Mg(1)-Fe(4) bond length is 2.66 Å. The Mg(1)-S(2) bond length is 2.22 Å. The Mg(1)-S(3) bond length is 2.22 Å. The Mg(1)-S(4) bond length is 2.21 Å. The Mg(1)-S(7) bond length is 2.21 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 7-coordinate geometry to one Mg(1), one S(2), one S(3), one S(4), one S(5), one S(6), and one S(8) atom. The Fe(1)-S(2) bond length is 2.83 Å. The Fe(1)-S(3) bond length is 2.85 Å. The Fe(1)-S(4) bond length is 2.84 Å. The Fe(1)-S(5) bond length is 2.26 Å. The Fe(1)-S(6) bond length is 2.26 Å. The Fe(1)-S(8) bond length is 2.25 Å. In the second Fe site, Fe(2) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(3), one S(4), one S(5), one S(6), and one S(7) atom. The Fe(2)-S(1) bond length is 2.25 Å. The Fe(2)-S(3) bond length is 2.85 Å. The Fe(2)-S(4) bond length is 2.87 Å. The Fe(2)-S(5) bond length is 2.25 Å. The Fe(2)-S(6) bond length is 2.25 Å. The Fe(2)-S(7) bond length is 2.85 Å. In the third Fe site, Fe(3) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(2), one S(3), one S(5), one S(7), and one S(8) atom. The Fe(3)-S(1) bond length is 2.26 Å. The Fe(3)-S(2) bond length is 2.85 Å. The Fe(3)-S(3) bond length is 2.83 Å. The Fe(3)-S(5) bond length is 2.26 Å. The Fe(3)-S(7) bond length is 2.84 Å. The Fe(3)-S(8) bond length is 2.26 Å. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one Mg(1), one S(1), one S(2), one S(4), one S(6), one S(7), and one S(8) atom. The Fe(4)-S(1) bond length is 2.25 Å. The Fe(4)-S(2) bond length is 2.85 Å. The Fe(4)-S(4) bond length is 2.85 Å. The Fe(4)-S(6) bond length is 2.25 Å. The Fe(4)-S(7) bond length is 2.87 Å. The Fe(4)-S(8) bond length is 2.25 Å. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a tetrahedral geometry to one S(1), one S(5), one S(6), and one S(8) atom. The Zn(1)-S(1) bond length is 2.39 Å. The Zn(1)-S(5) bond length is 2.39 Å. The Zn(1)-S(6) bond length is 2.39 Å. The Zn(1)-S(8) bond length is 2.40 Å. In the second Zn site, Zn(2) is bonded to one S(2), one S(3), one S(4), and one S(7) atom to form ZnS4 tetrahedra that share corners with four equivalent Mg(1)Fe4S4 tetrahedra. The Zn(2)-S(2) bond length is 2.26 Å. The Zn(2)-S(3) bond length is 2.26 Å. The Zn(2)-S(4) bond length is 2.26 Å. The Zn(2)-S(7) bond length is 2.26 Å. There are eight inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(3), one Fe(4), and one Zn(1) atom. In the second S site, S(2) is bonded in a distorted linear geometry to one Mg(1), one Fe(1), one Fe(3), one Fe(4), and one Zn(2) atom. In the third S site, S(3) is bonded in a distorted linear geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(3), and one Zn(2) atom. In the fourth S site, S(4) is bonded in a distorted linear geometry to one Mg(1), one Fe(1), one Fe(2), one Fe(4), and one Zn(2) atom. In the fifth S site, S(5) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(3), and one Zn(1) atom. In the sixth S site, S(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(2), one Fe(4), and one Zn(1) atom. In the seventh S site, S(7) is bonded in a distorted linear geometry to one Mg(1), one Fe(2), one Fe(3), one Fe(4), and one Zn(2) atom. In the eighth S site, S(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1), one Fe(3), one Fe(4), and one Zn(1) atom.