Cs3Mo4P3O16 crystallizes in the cubic P-43m space group. Cs(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. Mo(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and edges with three equivalent Mo(1)O6 octahedra. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms.
Cs3Mo4P3O16 crystallizes in the cubic P-43m space group. Cs(1) is bonded in a 8-coordinate geometry to eight equivalent O(1) atoms. All Cs(1)-O(1) bond lengths are 3.27 Å. Mo(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MoO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and edges with three equivalent Mo(1)O6 octahedra. All Mo(1)-O(1) bond lengths are 2.13 Å. All Mo(1)-O(2) bond lengths are 2.07 Å. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 56°. All P(1)-O(1) bond lengths are 1.56 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to two equivalent Cs(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to three equivalent Mo(1) atoms.