Zr4Cd(PO4)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. In the second Zr site, Zr(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. Cd(1) is bonded in a 6-coordinate geometry to six equivalent O(4) atoms. 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 two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-43°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Zr(2), one Cd(1), and one P(1) atom.
Zr4Cd(PO4)6 crystallizes in the trigonal R-3 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Zr(1)-O(1) bond lengths are 2.09 Å. All Zr(1)-O(3) bond lengths are 2.05 Å. In the second Zr site, Zr(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. All Zr(2)-O(2) bond lengths are 2.01 Å. All Zr(2)-O(4) bond lengths are 2.16 Å. Cd(1) is bonded in a 6-coordinate geometry to six equivalent O(4) atoms. All Cd(1)-O(4) bond lengths are 2.38 Å. 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 two equivalent Zr(1)O6 octahedra and corners with two equivalent Zr(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-43°. The P(1)-O(1) bond length is 1.51 Å. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.52 Å. The P(1)-O(4) bond length is 1.55 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(2) and one P(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Zr(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Zr(2), one Cd(1), and one P(1) atom.