Cd2PO4F crystallizes in the monoclinic C2/c space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent F(1) atoms to form distorted CdO4F2 octahedra that share corners with two equivalent Cd(2)O4F2 pentagonal pyramids, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Cd(1)O4F2 octahedra, and edges with two equivalent Cd(2)O4F2 pentagonal pyramids. In the second Cd site, Cd(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent F(1) atoms to form distorted CdO4F2 pentagonal pyramids that share corners with two equivalent Cd(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Cd(1)O4F2 octahedra, and edges with two equivalent Cd(2)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 41-70°. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Cd(1)O4F2 octahedra and corners with four equivalent Cd(2)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-57°. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(2), and one P(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one P(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cd(2) and one P(1) atom. F(1) is bonded to two equivalent Cd(1) and two equivalent Cd(2) atoms to form edge-sharing FCd4 tetrahedra.
Cd2PO4F crystallizes in the monoclinic C2/c space group. There are two inequivalent Cd sites. In the first Cd site, Cd(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent F(1) atoms to form distorted CdO4F2 octahedra that share corners with two equivalent Cd(2)O4F2 pentagonal pyramids, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Cd(1)O4F2 octahedra, and edges with two equivalent Cd(2)O4F2 pentagonal pyramids. The Cd(1)-O(2) bond length is 2.28 Å. The Cd(1)-O(4) bond length is 2.26 Å. There is one shorter (2.26 Å) and one longer (2.35 Å) Cd(1)-O(1) bond length. There is one shorter (2.34 Å) and one longer (2.45 Å) Cd(1)-F(1) bond length. In the second Cd site, Cd(2) is bonded to one O(2), one O(4), two equivalent O(3), and two equivalent F(1) atoms to form distorted CdO4F2 pentagonal pyramids that share corners with two equivalent Cd(1)O4F2 octahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Cd(1)O4F2 octahedra, and edges with two equivalent Cd(2)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 41-70°. The Cd(2)-O(2) bond length is 2.30 Å. The Cd(2)-O(4) bond length is 2.29 Å. There is one shorter (2.25 Å) and one longer (2.38 Å) Cd(2)-O(3) bond length. There is one shorter (2.32 Å) and one longer (2.51 Å) Cd(2)-F(1) bond length. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Cd(1)O4F2 octahedra and corners with four equivalent Cd(2)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 46-57°. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.55 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.56 Å. There are four inequivalent O sites. In the first O site, O(4) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(2), and one P(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Cd(1) and one P(1) atom. In the third O site, O(2) is bonded in a distorted trigonal planar geometry to one Cd(1), one Cd(2), and one P(1) atom. In the fourth O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Cd(2) and one P(1) atom. F(1) is bonded to two equivalent Cd(1) and two equivalent Cd(2) atoms to form edge-sharing FCd4 tetrahedra.