KMoOPO4Cl crystallizes in the tetragonal P4/nmm space group. K(1) is bonded to four equivalent O(1) and four equivalent Cl(1) atoms to form distorted KCl4O4 hexagonal bipyramids that share corners with four equivalent K(1)Cl4O4 hexagonal bipyramids, edges with four equivalent K(1)Cl4O4 hexagonal bipyramids, and edges with two equivalent P(1)O4 tetrahedra. Mo(1) is bonded in a 6-coordinate geometry to one O(2), four equivalent O(1), and one Cl(1) atom. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share edges with two equivalent K(1)Cl4O4 hexagonal bipyramids. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(1) atom. Cl(1) is bonded to four equivalent K(1) and one Mo(1) atom to form a mixture of edge and corner-sharing ClK4Mo square pyramids.
KMoOPO4Cl crystallizes in the tetragonal P4/nmm space group. K(1) is bonded to four equivalent O(1) and four equivalent Cl(1) atoms to form distorted KCl4O4 hexagonal bipyramids that share corners with four equivalent K(1)Cl4O4 hexagonal bipyramids, edges with four equivalent K(1)Cl4O4 hexagonal bipyramids, and edges with two equivalent P(1)O4 tetrahedra. All K(1)-O(1) bond lengths are 3.02 Å. All K(1)-Cl(1) bond lengths are 3.30 Å. Mo(1) is bonded in a 6-coordinate geometry to one O(2), four equivalent O(1), and one Cl(1) atom. The Mo(1)-O(2) bond length is 1.70 Å. All Mo(1)-O(1) bond lengths are 2.07 Å. The Mo(1)-Cl(1) bond length is 2.60 Å. P(1) is bonded to four equivalent O(1) atoms to form PO4 tetrahedra that share edges with two equivalent K(1)Cl4O4 hexagonal bipyramids. All P(1)-O(1) bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), and one P(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to one Mo(1) atom. Cl(1) is bonded to four equivalent K(1) and one Mo(1) atom to form a mixture of edge and corner-sharing ClK4Mo square pyramids.