CaZr(SO4)3 crystallizes in the trigonal R3c space group. Ca(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. Zr(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom.
CaZr(SO4)3 crystallizes in the trigonal R3c space group. Ca(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form CaO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. All Ca(1)-O(1) bond lengths are 2.24 Å. All Ca(1)-O(3) bond lengths are 2.23 Å. Zr(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form ZrO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. All Zr(1)-O(2) bond lengths are 2.16 Å. All Zr(1)-O(4) bond lengths are 2.11 Å. S(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SO4 tetrahedra that share corners with two equivalent Ca(1)O6 octahedra and corners with two equivalent Zr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 23-30°. The S(1)-O(1) bond length is 1.45 Å. The S(1)-O(2) bond length is 1.52 Å. The S(1)-O(3) bond length is 1.45 Å. The S(1)-O(4) bond length is 1.52 Å. There are four inequivalent O sites. In the first O site, O(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the second O site, O(3) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom. In the third O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the fourth O site, O(1) is bonded in a bent 150 degrees geometry to one Ca(1) and one S(1) atom.