The structure described by ZrZn(SO4)3 crystallizes in the trigonal R3c space group. 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. Zn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form ZnO6 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 Zr(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. 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 Zn(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 Zn(1) and one S(1) atom. is represented by the CIF card [CIF]
data_ZrZn(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.848
_cell_length_b   8.848
_cell_length_c   9.138
_cell_angle_alpha   61.045
_cell_angle_beta   61.045
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   513.666
_cell_formula_units_Z   2
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
  O  O0  1  0.273  0.123  0.091  1.0
  O  O1  1  0.514  0.273  0.091  1.0
  O  O2  1  0.123  0.514  0.091  1.0
  O  O3  1  0.623  0.773  0.591  1.0
  O  O4  1  0.014  0.623  0.591  1.0
  O  O5  1  0.773  0.014  0.591  1.0
  O  O6  1  0.729  0.876  0.908  1.0
  O  O7  1  0.488  0.729  0.908  1.0
  O  O8  1  0.876  0.488  0.908  1.0
  O  O9  1  0.376  0.229  0.408  1.0
  O  O10  1  0.988  0.376  0.408  1.0
  O  O11  1  0.229  0.988  0.408  1.0
  O  O12  1  0.585  0.208  0.776  1.0
  O  O13  1  0.431  0.585  0.776  1.0
  O  O14  1  0.208  0.431  0.776  1.0
  O  O15  1  0.708  0.085  0.276  1.0
  O  O16  1  0.931  0.708  0.276  1.0
  O  O17  1  0.085  0.931  0.276  1.0
  O  O18  1  0.414  0.795  0.226  1.0
  O  O19  1  0.566  0.414  0.226  1.0
  O  O20  1  0.795  0.566  0.226  1.0
  O  O21  1  0.295  0.914  0.726  1.0
  O  O22  1  0.066  0.295  0.726  1.0
  O  O23  1  0.914  0.066  0.726  1.0
  S  S24  1  0.244  0.964  0.247  1.0
  S  S25  1  0.545  0.244  0.247  1.0
  S  S26  1  0.964  0.545  0.247  1.0
  S  S27  1  0.464  0.744  0.747  1.0
  S  S28  1  0.045  0.464  0.747  1.0
  S  S29  1  0.744  0.045  0.747  1.0
  Zn  Zn30  1  0.353  0.353  0.941  1.0
  Zn  Zn31  1  0.853  0.853  0.441  1.0
  Zr  Zr32  1  0.644  0.644  0.067  1.0
  Zr  Zr33  1  0.144  0.144  0.567  1.0
[/CIF]
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The structure described by ZrZn(SO4)3 crystallizes in the trigonal R3c space group. 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. Zn(1) is bonded to three equivalent O(1) and three equivalent O(3) atoms to form ZnO6 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 Zr(1)O6 octahedra and corners with two equivalent Zn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 25-29°. 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 Zn(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 Zn(1) and one S(1) atom. is represented by the CIF card [CIF]
data_ZrZn(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.848
_cell_length_b   8.848
_cell_length_c   9.138
_cell_angle_alpha   61.045
_cell_angle_beta   61.045
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   513.666
_cell_formula_units_Z   2
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
  O  O0  1  0.273  0.123  0.091  1.0
  O  O1  1  0.514  0.273  0.091  1.0
  O  O2  1  0.123  0.514  0.091  1.0
  O  O3  1  0.623  0.773  0.591  1.0
  O  O4  1  0.014  0.623  0.591  1.0
  O  O5  1  0.773  0.014  0.591  1.0
  O  O6  1  0.729  0.876  0.908  1.0
  O  O7  1  0.488  0.729  0.908  1.0
  O  O8  1  0.876  0.488  0.908  1.0
  O  O9  1  0.376  0.229  0.408  1.0
  O  O10  1  0.988  0.376  0.408  1.0
  O  O11  1  0.229  0.988  0.408  1.0
  O  O12  1  0.585  0.208  0.776  1.0
  O  O13  1  0.431  0.585  0.776  1.0
  O  O14  1  0.208  0.431  0.776  1.0
  O  O15  1  0.708  0.085  0.276  1.0
  O  O16  1  0.931  0.708  0.276  1.0
  O  O17  1  0.085  0.931  0.276  1.0
  O  O18  1  0.414  0.795  0.226  1.0
  O  O19  1  0.566  0.414  0.226  1.0
  O  O20  1  0.795  0.566  0.226  1.0
  O  O21  1  0.295  0.914  0.726  1.0
  O  O22  1  0.066  0.295  0.726  1.0
  O  O23  1  0.914  0.066  0.726  1.0
  S  S24  1  0.244  0.964  0.247  1.0
  S  S25  1  0.545  0.244  0.247  1.0
  S  S26  1  0.964  0.545  0.247  1.0
  S  S27  1  0.464  0.744  0.747  1.0
  S  S28  1  0.045  0.464  0.747  1.0
  S  S29  1  0.744  0.045  0.747  1.0
  Zn  Zn30  1  0.353  0.353  0.941  1.0
  Zn  Zn31  1  0.853  0.853  0.441  1.0
  Zr  Zr32  1  0.644  0.644  0.067  1.0
  Zr  Zr33  1  0.144  0.144  0.567  1.0
[/CIF]
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