Fe4Zn3(MoO4)6 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(11), one O(3), and one O(6) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Zn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-67°. In the second Mo site, Mo(2) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Zn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-63°. In the third Mo site, Mo(3) is bonded to one O(12), one O(2), one O(5), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Zn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 24-53°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(6), one O(7), one O(9), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Mo(3)O4 tetrahedra, corners with two equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Zn(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Zn(2)O5 trigonal bipyramid. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. In the second Zn site, Zn(2) is bonded to one O(11), one O(2), one O(5), one O(6), and one O(7) atom to form ZnO5 trigonal bipyramids that share  a cornercorner with one Mo(2)O4 tetrahedra, corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one Zn(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mo(3) and one Zn(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mo(1), one Fe(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(3), one Fe(2), and one Zn(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mo(1), one Fe(1), and one Zn(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mo(2), one Fe(1), and one Zn(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mo(2) and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mo(1), one Fe(2), and one Zn(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(2) atom.
Fe4Zn3(MoO4)6 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(11), one O(3), and one O(6) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Zn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-67°. The Mo(1)-O(10) bond length is 1.78 Å. The Mo(1)-O(11) bond length is 1.91 Å. The Mo(1)-O(3) bond length is 1.91 Å. The Mo(1)-O(6) bond length is 1.91 Å. In the second Mo site, Mo(2) is bonded to one O(1), one O(4), one O(7), and one O(8) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  a cornercorner with one Zn(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-63°. The Mo(2)-O(1) bond length is 1.77 Å. The Mo(2)-O(4) bond length is 1.83 Å. The Mo(2)-O(7) bond length is 1.81 Å. The Mo(2)-O(8) bond length is 1.80 Å. In the third Mo site, Mo(3) is bonded to one O(12), one O(2), one O(5), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Zn(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 24-53°. The Mo(3)-O(12) bond length is 1.76 Å. The Mo(3)-O(2) bond length is 1.82 Å. The Mo(3)-O(5) bond length is 1.84 Å. The Mo(3)-O(9) bond length is 1.77 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(6), one O(7), one O(9), and two equivalent O(4) atoms to form FeO6 octahedra that share  a cornercorner with one Mo(3)O4 tetrahedra, corners with two equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Zn(2)O5 trigonal bipyramid. The Fe(1)-O(3) bond length is 2.18 Å. The Fe(1)-O(6) bond length is 2.11 Å. The Fe(1)-O(7) bond length is 2.14 Å. The Fe(1)-O(9) bond length is 2.06 Å. There is one shorter (2.17 Å) and one longer (2.20 Å) Fe(1)-O(4) bond length. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Zn(2)O5 trigonal bipyramid. The Fe(2)-O(10) bond length is 2.04 Å. The Fe(2)-O(11) bond length is 2.05 Å. The Fe(2)-O(12) bond length is 2.10 Å. The Fe(2)-O(5) bond length is 2.23 Å. There is one shorter (2.10 Å) and one longer (2.30 Å) Fe(2)-O(8) bond length. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(3) atoms. Both Zn(1)-O(1) bond lengths are 2.06 Å. Both Zn(1)-O(3) bond lengths are 2.10 Å. In the second Zn site, Zn(2) is bonded to one O(11), one O(2), one O(5), one O(6), and one O(7) atom to form ZnO5 trigonal bipyramids that share  a cornercorner with one Mo(2)O4 tetrahedra, corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The Zn(2)-O(11) bond length is 2.15 Å. The Zn(2)-O(2) bond length is 1.99 Å. The Zn(2)-O(5) bond length is 2.05 Å. The Zn(2)-O(6) bond length is 2.03 Å. The Zn(2)-O(7) bond length is 2.09 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Mo(2) and one Zn(1) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Mo(3) and one Zn(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mo(1), one Fe(1), and one Zn(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Mo(2) and two equivalent Fe(1) atoms. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Mo(3), one Fe(2), and one Zn(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Mo(1), one Fe(1), and one Zn(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Mo(2), one Fe(1), and one Zn(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Mo(2) and two equivalent Fe(2) atoms. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(2) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mo(1), one Fe(2), and one Zn(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(2) atom.