Cs8Zr(MoO4)6 crystallizes in the monoclinic C2/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one O(4), two equivalent O(3), two equivalent O(5), and three equivalent O(2) atoms. Zr(1) is bonded to two equivalent O(6) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra and corners with four equivalent Mo(1)O4 tetrahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the second Mo site, Mo(2) is bonded to one O(6), one O(7), and two equivalent O(5) atoms to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(3), and one Mo(1) atom. In the second O site, O(3) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(3), and one Mo(1) atom. In the third O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one Mo(1) atom. In the fourth O site, O(5) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Mo(2) atom. In the fifth O site, O(6) 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(7) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Mo(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(1) atom.
Cs8Zr(MoO4)6 crystallizes in the monoclinic C2/m space group. There are three inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(6), one O(7), two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms. The Cs(1)-O(6) bond length is 3.42 Å. The Cs(1)-O(7) bond length is 2.96 Å. Both Cs(1)-O(1) bond lengths are 3.62 Å. Both Cs(1)-O(4) bond lengths are 3.08 Å. Both Cs(1)-O(5) bond lengths are 3.52 Å. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(4), two equivalent O(5), and two equivalent O(7) atoms. Both Cs(2)-O(2) bond lengths are 3.24 Å. Both Cs(2)-O(3) bond lengths are 3.11 Å. Both Cs(2)-O(4) bond lengths are 3.58 Å. Both Cs(2)-O(5) bond lengths are 3.20 Å. Both Cs(2)-O(7) bond lengths are 3.64 Å. In the third Cs site, Cs(3) is bonded in a 8-coordinate geometry to one O(4), two equivalent O(3), two equivalent O(5), and three equivalent O(2) atoms. The Cs(3)-O(4) bond length is 3.23 Å. There is one shorter (3.05 Å) and one longer (3.19 Å) Cs(3)-O(3) bond length. There is one shorter (3.25 Å) and one longer (3.36 Å) Cs(3)-O(5) bond length. There are a spread of Cs(3)-O(2) bond distances ranging from 3.15-3.55 Å. Zr(1) is bonded to two equivalent O(6) and four equivalent O(1) atoms to form ZrO6 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra and corners with four equivalent Mo(1)O4 tetrahedra. Both Zr(1)-O(6) bond lengths are 2.14 Å. All Zr(1)-O(1) bond lengths are 2.12 Å. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 34°. The Mo(1)-O(1) bond length is 1.87 Å. The Mo(1)-O(2) bond length is 1.78 Å. The Mo(1)-O(3) bond length is 1.77 Å. The Mo(1)-O(4) bond length is 1.78 Å. In the second Mo site, Mo(2) is bonded to one O(6), one O(7), and two equivalent O(5) atoms to form MoO4 tetrahedra that share  a cornercorner with one Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 37°. The Mo(2)-O(6) bond length is 1.88 Å. The Mo(2)-O(7) bond length is 1.77 Å. Both Mo(2)-O(5) bond lengths are 1.79 Å. There are seven inequivalent O sites. In the first O site, O(2) is bonded in a distorted single-bond geometry to one Cs(2), three equivalent Cs(3), and one Mo(1) atom. In the second O site, O(3) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(3), and one Mo(1) atom. In the third O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), one Cs(3), and one Mo(1) atom. In the fourth O site, O(5) is bonded in a distorted single-bond geometry to one Cs(1), one Cs(2), two equivalent Cs(3), and one Mo(2) atom. In the fifth O site, O(6) 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(7) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Mo(2) atom. In the seventh O site, O(1) is bonded in a bent 150 degrees geometry to one Cs(1), one Zr(1), and one Mo(1) atom.