Cs2MnZr2(MoO4)6 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(12), 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. In the second Zr site, Zr(2) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(6) 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 Zr(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-40°. 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 Zr(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-40°. 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 Zr(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-40°. Mn(1) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 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 bent 150 degrees geometry to one Zr(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(2) and one Mo(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mn(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted 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 distorted bent 150 degrees geometry to one Cs(1), one Zr(2), and one Mo(3) atom. In the seventh O site, O(7) is bonded in a distorted 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 distorted 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 Zr(2) and one Mo(1) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Mo(2) and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Zr(1) and one Mo(3) atom.
Cs2MnZr2(MoO4)6 crystallizes in the triclinic P-1 space group. Cs(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), one O(6), one O(7), one O(8), and one O(9) atom. The Cs(1)-O(4) bond length is 3.33 Å. The Cs(1)-O(5) bond length is 3.34 Å. The Cs(1)-O(6) bond length is 3.33 Å. The Cs(1)-O(7) bond length is 3.31 Å. The Cs(1)-O(8) bond length is 3.32 Å. The Cs(1)-O(9) bond length is 3.31 Å. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent O(1), two equivalent O(12), 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(1) bond lengths are 2.10 Å. Both Zr(1)-O(12) bond lengths are 2.10 Å. Both Zr(1)-O(5) bond lengths are 2.11 Å. In the second Zr site, Zr(2) is bonded to two equivalent O(10), two equivalent O(2), and two equivalent O(6) 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(2)-O(10) bond lengths are 2.11 Å. Both Zr(2)-O(2) bond lengths are 2.10 Å. Both Zr(2)-O(6) bond lengths are 2.11 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 Zr(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-40°. The Mo(1)-O(1) bond length is 1.84 Å. The Mo(1)-O(10) bond length is 1.83 Å. The Mo(1)-O(4) bond length is 1.78 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 Zr(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-40°. The Mo(2)-O(11) bond length is 1.77 Å. The Mo(2)-O(2) bond length is 1.84 Å. The Mo(2)-O(5) bond length is 1.85 Å. The Mo(2)-O(8) bond length is 1.75 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 Zr(2)O6 octahedra, and  a cornercorner with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 14-40°. The Mo(3)-O(12) bond length is 1.84 Å. The Mo(3)-O(3) bond length is 1.77 Å. The Mo(3)-O(6) bond length is 1.85 Å. The Mo(3)-O(9) bond length is 1.74 Å. Mn(1) is bonded to two equivalent O(11), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 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 Mn(1)-O(11) bond lengths are 2.17 Å. Both Mn(1)-O(3) bond lengths are 2.15 Å. Both Mn(1)-O(4) bond lengths are 2.17 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(2) and one Mo(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(3) and one Mn(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one Mn(1) atom. In the fifth O site, O(5) is bonded in a distorted 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 distorted bent 150 degrees geometry to one Cs(1), one Zr(2), and one Mo(3) atom. In the seventh O site, O(7) is bonded in a distorted 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 distorted 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 Zr(2) and one Mo(1) atom. In the eleventh O site, O(11) is bonded in a linear geometry to one Mo(2) and one Mn(1) atom. In the twelfth O site, O(12) is bonded in a linear geometry to one Zr(1) and one Mo(3) atom.