Rb2Zr(MoO4)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(12), one O(6), one O(8), two equivalent O(7), and two equivalent O(9) atoms. In the second Rb site, Rb(2) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(8), one O(9), two equivalent O(3), and two equivalent O(6) atoms. Zr(1) is bonded to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(5) atom 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(2), one O(4), and one O(6) atom to form MoO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. In the second Mo site, Mo(2) is bonded to one O(11), one O(12), one O(8), and one O(9) atom to form MoO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. In the third Mo site, Mo(3) is bonded to one O(10), one O(3), one O(5), and one O(7) atom to form MoO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are twelve inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Rb(2), one Zr(1), and one Mo(3) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), and one Mo(1) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and one Mo(3) atom. In the fourth O site, O(8) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), and one Mo(2) atom. In the fifth O site, O(9) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one Mo(2) atom. In the sixth O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(3) atom. In the seventh O site, O(11) is bonded in a bent 150 degrees geometry to one Rb(1), one Zr(1), and one Mo(2) atom. In the eighth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Zr(1), and one Mo(2) atom. In the ninth O site, O(1) is bonded in a single-bond geometry to one Rb(1), one Rb(2), and one Mo(1) atom. In the tenth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Zr(1), and one Mo(1) atom. In the eleventh O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Rb(2) and one Mo(3) atom. In the twelfth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Zr(1), and one Mo(1) atom.
Rb2Zr(MoO4)3 crystallizes in the monoclinic Cc space group. There are two inequivalent Rb sites. In the first Rb site, Rb(1) is bonded in a 9-coordinate geometry to one O(1), one O(11), one O(12), one O(6), one O(8), two equivalent O(7), and two equivalent O(9) atoms. The Rb(1)-O(1) bond length is 3.40 Å. The Rb(1)-O(11) bond length is 3.48 Å. The Rb(1)-O(12) bond length is 3.36 Å. The Rb(1)-O(6) bond length is 3.04 Å. The Rb(1)-O(8) bond length is 3.50 Å. There is one shorter (3.16 Å) and one longer (3.31 Å) Rb(1)-O(7) bond length. There is one shorter (3.31 Å) and one longer (3.42 Å) Rb(1)-O(9) bond length. In the second Rb site, Rb(2) is bonded in a 10-coordinate geometry to one O(1), one O(2), one O(4), one O(5), one O(8), one O(9), two equivalent O(3), and two equivalent O(6) atoms. The Rb(2)-O(1) bond length is 3.40 Å. The Rb(2)-O(2) bond length is 3.46 Å. The Rb(2)-O(4) bond length is 3.30 Å. The Rb(2)-O(5) bond length is 3.53 Å. The Rb(2)-O(8) bond length is 3.18 Å. The Rb(2)-O(9) bond length is 3.21 Å. There is one shorter (3.14 Å) and one longer (3.26 Å) Rb(2)-O(3) bond length. There is one shorter (3.39 Å) and one longer (3.49 Å) Rb(2)-O(6) bond length. Zr(1) is bonded to one O(10), one O(11), one O(12), one O(2), one O(4), and one O(5) atom 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. The Zr(1)-O(10) bond length is 2.11 Å. The Zr(1)-O(11) bond length is 2.10 Å. The Zr(1)-O(12) bond length is 2.11 Å. The Zr(1)-O(2) bond length is 2.10 Å. The Zr(1)-O(4) bond length is 2.10 Å. The Zr(1)-O(5) bond length is 2.12 Å. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form MoO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. The Mo(1)-O(1) bond length is 1.75 Å. The Mo(1)-O(2) bond length is 1.85 Å. The Mo(1)-O(4) bond length is 1.86 Å. The Mo(1)-O(6) bond length is 1.76 Å. In the second Mo site, Mo(2) is bonded to one O(11), one O(12), one O(8), and one O(9) atom to form MoO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-41°. The Mo(2)-O(11) bond length is 1.85 Å. The Mo(2)-O(12) bond length is 1.85 Å. The Mo(2)-O(8) bond length is 1.75 Å. The Mo(2)-O(9) bond length is 1.75 Å. In the third Mo site, Mo(3) is bonded to one O(10), one O(3), one O(5), and one O(7) atom to form MoO4 tetrahedra that share corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. The Mo(3)-O(10) bond length is 1.85 Å. The Mo(3)-O(3) bond length is 1.75 Å. The Mo(3)-O(5) bond length is 1.84 Å. The Mo(3)-O(7) bond length is 1.75 Å. There are twelve inequivalent O sites. In the first O site, O(5) is bonded in a bent 150 degrees geometry to one Rb(2), one Zr(1), and one Mo(3) atom. In the second O site, O(6) is bonded in a distorted single-bond geometry to one Rb(1), two equivalent Rb(2), and one Mo(1) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to two equivalent Rb(1) and one Mo(3) atom. In the fourth O site, O(8) is bonded in a distorted single-bond geometry to one Rb(1), one Rb(2), and one Mo(2) atom. In the fifth O site, O(9) is bonded in a distorted single-bond geometry to one Rb(2), two equivalent Rb(1), and one Mo(2) atom. In the sixth O site, O(10) is bonded in a bent 150 degrees geometry to one Zr(1) and one Mo(3) atom. In the seventh O site, O(11) is bonded in a bent 150 degrees geometry to one Rb(1), one Zr(1), and one Mo(2) atom. In the eighth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Rb(1), one Zr(1), and one Mo(2) atom. In the ninth O site, O(1) is bonded in a single-bond geometry to one Rb(1), one Rb(2), and one Mo(1) atom. In the tenth O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Zr(1), and one Mo(1) atom. In the eleventh O site, O(3) is bonded in a distorted single-bond geometry to two equivalent Rb(2) and one Mo(3) atom. In the twelfth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Rb(2), one Zr(1), and one Mo(1) atom.