The material structure described by 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. is represented by the CIF card [CIF]
data_Zr(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   8.618
_cell_length_c   10.922
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   513.392
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr0  1  0.250  0.255  0.895  1.0
  Zr  Zr1  1  0.750  0.745  0.105  1.0
  Zr  Zr2  1  0.250  0.755  0.605  1.0
  Zr  Zr3  1  0.750  0.245  0.395  1.0
  S  S4  1  0.750  0.500  0.844  1.0
  S  S5  1  0.250  0.500  0.156  1.0
  S  S6  1  0.750  1.000  0.656  1.0
  S  S7  1  0.250  0.000  0.344  1.0
  S  S8  1  0.250  0.353  0.592  1.0
  S  S9  1  0.750  0.647  0.408  1.0
  S  S10  1  0.250  0.853  0.908  1.0
  S  S11  1  0.750  0.147  0.092  1.0
  O  O12  1  0.250  0.429  0.034  1.0
  O  O13  1  0.750  0.571  0.966  1.0
  O  O14  1  0.250  0.929  0.466  1.0
  O  O15  1  0.750  0.071  0.534  1.0
  O  O16  1  0.250  0.393  0.255  1.0
  O  O17  1  0.750  0.607  0.745  1.0
  O  O18  1  0.250  0.893  0.245  1.0
  O  O19  1  0.750  0.107  0.755  1.0
  O  O20  1  0.530  0.667  0.483  1.0
  O  O21  1  0.030  0.333  0.517  1.0
  O  O22  1  0.970  0.167  0.017  1.0
  O  O23  1  0.470  0.833  0.983  1.0
  O  O24  1  0.034  0.104  0.338  1.0
  O  O25  1  0.534  0.896  0.662  1.0
  O  O26  1  0.466  0.604  0.162  1.0
  O  O27  1  0.966  0.396  0.838  1.0
  O  O28  1  0.966  0.896  0.662  1.0
  O  O29  1  0.466  0.104  0.338  1.0
  O  O30  1  0.534  0.396  0.838  1.0
  O  O31  1  0.034  0.604  0.162  1.0
  O  O32  1  0.750  0.262  0.191  1.0
  O  O33  1  0.250  0.738  0.809  1.0
  O  O34  1  0.750  0.762  0.309  1.0
  O  O35  1  0.250  0.238  0.691  1.0
  O  O36  1  0.750  0.489  0.357  1.0
  O  O37  1  0.250  0.511  0.643  1.0
  O  O38  1  0.750  0.989  0.143  1.0
  O  O39  1  0.250  0.011  0.857  1.0
  O  O40  1  0.530  0.167  0.017  1.0
  O  O41  1  0.030  0.833  0.983  1.0
  O  O42  1  0.970  0.667  0.483  1.0
  O  O43  1  0.470  0.333  0.517  1.0
[/CIF]
.
The material structure described by 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. is represented by the CIF card [CIF]
data_Zr(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   8.618
_cell_length_c   10.922
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   513.392
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Zr  Zr0  1  0.250  0.255  0.895  1.0
  Zr  Zr1  1  0.750  0.745  0.105  1.0
  Zr  Zr2  1  0.250  0.755  0.605  1.0
  Zr  Zr3  1  0.750  0.245  0.395  1.0
  S  S4  1  0.750  0.500  0.844  1.0
  S  S5  1  0.250  0.500  0.156  1.0
  S  S6  1  0.750  1.000  0.656  1.0
  S  S7  1  0.250  0.000  0.344  1.0
  S  S8  1  0.250  0.353  0.592  1.0
  S  S9  1  0.750  0.647  0.408  1.0
  S  S10  1  0.250  0.853  0.908  1.0
  S  S11  1  0.750  0.147  0.092  1.0
  O  O12  1  0.250  0.429  0.034  1.0
  O  O13  1  0.750  0.571  0.966  1.0
  O  O14  1  0.250  0.929  0.466  1.0
  O  O15  1  0.750  0.071  0.534  1.0
  O  O16  1  0.250  0.393  0.255  1.0
  O  O17  1  0.750  0.607  0.745  1.0
  O  O18  1  0.250  0.893  0.245  1.0
  O  O19  1  0.750  0.107  0.755  1.0
  O  O20  1  0.530  0.667  0.483  1.0
  O  O21  1  0.030  0.333  0.517  1.0
  O  O22  1  0.970  0.167  0.017  1.0
  O  O23  1  0.470  0.833  0.983  1.0
  O  O24  1  0.034  0.104  0.338  1.0
  O  O25  1  0.534  0.896  0.662  1.0
  O  O26  1  0.466  0.604  0.162  1.0
  O  O27  1  0.966  0.396  0.838  1.0
  O  O28  1  0.966  0.896  0.662  1.0
  O  O29  1  0.466  0.104  0.338  1.0
  O  O30  1  0.534  0.396  0.838  1.0
  O  O31  1  0.034  0.604  0.162  1.0
  O  O32  1  0.750  0.262  0.191  1.0
  O  O33  1  0.250  0.738  0.809  1.0
  O  O34  1  0.750  0.762  0.309  1.0
  O  O35  1  0.250  0.238  0.691  1.0
  O  O36  1  0.750  0.489  0.357  1.0
  O  O37  1  0.250  0.511  0.643  1.0
  O  O38  1  0.750  0.989  0.143  1.0
  O  O39  1  0.250  0.011  0.857  1.0
  O  O40  1  0.530  0.167  0.017  1.0
  O  O41  1  0.030  0.833  0.983  1.0
  O  O42  1  0.970  0.667  0.483  1.0
  O  O43  1  0.470  0.333  0.517  1.0
[/CIF]
.