Cs2MoO4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(3), and three equivalent O(2) atoms. Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Cs(2), three equivalent 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), three equivalent Cs(2), and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one Mo(1) atom.
Cs2MoO4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one O(2), three equivalent O(1), and four equivalent O(3) atoms. The Cs(1)-O(2) bond length is 3.16 Å. There is one shorter (3.23 Å) and two longer (3.34 Å) Cs(1)-O(1) bond lengths. There are two shorter (3.18 Å) and two longer (3.21 Å) Cs(1)-O(3) bond lengths. In the second Cs site, Cs(2) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(3), and three equivalent O(2) atoms. The Cs(2)-O(1) bond length is 3.07 Å. Both Cs(2)-O(3) bond lengths are 3.67 Å. There are two shorter (3.28 Å) and one longer (3.30 Å) Cs(2)-O(2) bond length. Mo(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Mo(1)-O(1) bond length is 1.81 Å. The Mo(1)-O(2) bond length is 1.81 Å. Both Mo(1)-O(3) bond lengths are 1.80 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Cs(2), three equivalent 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), three equivalent Cs(2), and one Mo(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Cs(2), two equivalent Cs(1), and one Mo(1) atom.