Cs2ZrFe2(MoO4)6 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. Zr(1) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-38°. In the second Mo site, Mo(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-38°. In the third Mo site, Mo(3) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-39°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(3), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Cs(1) and one Mo(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cs(1) and one Mo(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Cs(1) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Cs(1), one Zr(1), and one Mo(1) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Cs(1), one Mo(2), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Cs(1), one Mo(3), and one Fe(2) atom.
Cs2ZrFe2(MoO4)6 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 12-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(3), one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Cs(1)-O(1) bond length is 3.48 Å. The Cs(1)-O(10) bond length is 3.70 Å. The Cs(1)-O(11) bond length is 3.68 Å. The Cs(1)-O(12) bond length is 3.74 Å. The Cs(1)-O(2) bond length is 3.41 Å. The Cs(1)-O(3) bond length is 3.41 Å. The Cs(1)-O(4) bond length is 3.57 Å. The Cs(1)-O(5) bond length is 3.60 Å. The Cs(1)-O(6) bond length is 3.58 Å. The Cs(1)-O(7) bond length is 3.37 Å. The Cs(1)-O(8) bond length is 3.31 Å. The Cs(1)-O(9) bond length is 3.37 Å. Zr(1) is bonded to two equivalent O(10), two equivalent O(3), and two equivalent O(5) atoms to form ZrO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. Both Zr(1)-O(10) bond lengths are 2.08 Å. Both Zr(1)-O(3) bond lengths are 2.11 Å. Both Zr(1)-O(5) bond lengths are 2.10 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(10), one O(4), and one O(7) atom to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-38°. The Mo(1)-O(1) bond length is 1.81 Å. The Mo(1)-O(10) bond length is 1.83 Å. The Mo(1)-O(4) bond length is 1.80 Å. The Mo(1)-O(7) bond length is 1.74 Å. In the second Mo site, Mo(2) is bonded to one O(11), one O(2), one O(5), and one O(8) atom to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-38°. The Mo(2)-O(11) bond length is 1.81 Å. The Mo(2)-O(2) bond length is 1.81 Å. The Mo(2)-O(5) bond length is 1.83 Å. The Mo(2)-O(8) bond length is 1.74 Å. In the third Mo site, Mo(3) is bonded to one O(12), one O(3), one O(6), and one O(9) atom to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra,  a cornercorner with one Fe(1)O6 octahedra, and  a cornercorner with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-39°. The Mo(3)-O(12) bond length is 1.80 Å. The Mo(3)-O(3) bond length is 1.84 Å. The Mo(3)-O(6) bond length is 1.81 Å. The Mo(3)-O(9) bond length is 1.74 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. Both Fe(1)-O(1) bond lengths are 2.01 Å. Both Fe(1)-O(11) bond lengths are 2.02 Å. Both Fe(1)-O(6) bond lengths are 2.02 Å. In the second Fe site, Fe(2) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, and corners with two equivalent Mo(3)O4 tetrahedra. Both Fe(2)-O(12) bond lengths are 1.99 Å. Both Fe(2)-O(2) bond lengths are 2.04 Å. Both Fe(2)-O(4) bond lengths are 2.03 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(2), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(3), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a single-bond geometry to one Cs(1) and one Mo(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one Cs(1) and one Mo(2) atom. In the ninth O site, O(9) is bonded in a single-bond geometry to one Cs(1) and one Mo(3) atom. In the tenth O site, O(10) is bonded in a linear geometry to one Cs(1), one Zr(1), and one Mo(1) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Cs(1), one Mo(2), and one Fe(1) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Cs(1), one Mo(3), and one Fe(2) atom.