Zr(SO4)2 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded to one O(1), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three equivalent S(1)O4 tetrahedra and corners with four equivalent S(2)O4 tetrahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with three equivalent Zr(1)O7 pentagonal bipyramids. In the second S site, S(2) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with four equivalent Zr(1)O7 pentagonal bipyramids. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Zr(1) and one S(2) atom. In the second O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the fourth O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(3) is bonded in a distorted linear geometry to one Zr(1) and one S(2) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom.
Zr(SO4)2 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded to one O(1), one O(5), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted ZrO7 pentagonal bipyramids that share corners with three equivalent S(1)O4 tetrahedra and corners with four equivalent S(2)O4 tetrahedra. The Zr(1)-O(1) bond length is 2.13 Å. The Zr(1)-O(5) bond length is 2.23 Å. The Zr(1)-O(6) bond length is 2.14 Å. Both Zr(1)-O(3) bond lengths are 2.16 Å. Both Zr(1)-O(4) bond lengths are 2.06 Å. There are two inequivalent S sites. In the first S site, S(1) is bonded to one O(1), one O(2), and two equivalent O(4) atoms to form SO4 tetrahedra that share corners with three equivalent Zr(1)O7 pentagonal bipyramids. The S(1)-O(1) bond length is 1.47 Å. The S(1)-O(2) bond length is 1.42 Å. Both S(1)-O(4) bond lengths are 1.48 Å. In the second S site, S(2) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form SO4 tetrahedra that share corners with four equivalent Zr(1)O7 pentagonal bipyramids. The S(2)-O(5) bond length is 1.47 Å. The S(2)-O(6) bond length is 1.47 Å. Both S(2)-O(3) bond lengths are 1.46 Å. There are six inequivalent O sites. In the first O site, O(5) is bonded in a 2-coordinate geometry to one Zr(1) and one S(2) atom. In the second O site, O(6) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(2) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom. In the fourth O site, O(2) is bonded in a single-bond geometry to one S(1) atom. In the fifth O site, O(3) is bonded in a distorted linear geometry to one Zr(1) and one S(2) atom. In the sixth O site, O(4) is bonded in a bent 150 degrees geometry to one Zr(1) and one S(1) atom.