Cs2ZrAl2(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(11), two equivalent O(4), and two equivalent O(9) 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-34°. 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-36°. 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-38°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(12), two equivalent O(5), and two equivalent O(7) atoms to form AlO6 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 Al site, Al(2) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(8) atoms to form AlO6 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 single-bond geometry to one Cs(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cs(1) and one Mo(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Cs(1), one Zr(1), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Cs(1), one Mo(2), and one Al(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Cs(1), one Mo(3), and one Al(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Al(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(2), and one Al(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Al(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(3), and one Al(1) atom.
Cs2ZrAl2(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 3.35 Å. The Cs(1)-O(10) bond length is 3.54 Å. The Cs(1)-O(11) bond length is 3.61 Å. The Cs(1)-O(12) bond length is 3.55 Å. The Cs(1)-O(2) bond length is 3.24 Å. The Cs(1)-O(3) bond length is 3.34 Å. The Cs(1)-O(4) bond length is 3.61 Å. The Cs(1)-O(5) bond length is 3.62 Å. The Cs(1)-O(6) bond length is 3.71 Å. The Cs(1)-O(7) bond length is 3.50 Å. The Cs(1)-O(8) bond length is 3.41 Å. The Cs(1)-O(9) bond length is 3.37 Å. Zr(1) is bonded to two equivalent O(11), two equivalent O(4), and two equivalent O(9) 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(11) bond lengths are 2.10 Å. Both Zr(1)-O(4) bond lengths are 2.08 Å. Both Zr(1)-O(9) 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 15-34°. The Mo(1)-O(1) bond length is 1.74 Å. The Mo(1)-O(10) bond length is 1.80 Å. The Mo(1)-O(4) bond length is 1.83 Å. The Mo(1)-O(7) bond length is 1.81 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-36°. The Mo(2)-O(11) bond length is 1.84 Å. The Mo(2)-O(2) bond length is 1.74 Å. The Mo(2)-O(5) bond length is 1.81 Å. The Mo(2)-O(8) bond length is 1.81 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 Al(1)O6 octahedra, and  a cornercorner with one Al(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-38°. The Mo(3)-O(12) bond length is 1.81 Å. The Mo(3)-O(3) bond length is 1.74 Å. The Mo(3)-O(6) bond length is 1.80 Å. The Mo(3)-O(9) bond length is 1.84 Å. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent O(12), two equivalent O(5), and two equivalent O(7) atoms to form AlO6 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 Al(1)-O(12) bond lengths are 1.91 Å. Both Al(1)-O(5) bond lengths are 1.93 Å. Both Al(1)-O(7) bond lengths are 1.91 Å. In the second Al site, Al(2) is bonded to two equivalent O(10), two equivalent O(6), and two equivalent O(8) atoms to form AlO6 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 Al(2)-O(10) bond lengths are 1.91 Å. Both Al(2)-O(6) bond lengths are 1.90 Å. Both Al(2)-O(8) bond lengths are 1.94 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Cs(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Cs(1) and one Mo(2) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Cs(1) and one Mo(3) atom. In the fourth O site, O(4) is bonded in a distorted linear geometry to one Cs(1), one Zr(1), and one Mo(1) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Cs(1), one Mo(2), and one Al(1) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Cs(1), one Mo(3), and one Al(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Al(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(2), and one Al(2) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(3) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(1), and one Al(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(2) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Cs(1), one Mo(3), and one Al(1) atom.