The crystal structure described by HfZn(SO4)3 crystallizes in the trigonal R3c space group. Hf(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form HfO6 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 Hf(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 Hf(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 Hf(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 Crystallographic Information File (CIF) [CIF]
data_HfZn(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.782
_cell_length_b   8.782
_cell_length_c   9.077
_cell_angle_alpha   61.067
_cell_angle_beta   61.067
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   502.874
_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
  Hf  Hf0  1  0.644  0.644  0.067  1.0
  Hf  Hf1  1  0.144  0.144  0.567  1.0
  O  O2  1  0.273  0.123  0.090  1.0
  O  O3  1  0.514  0.273  0.090  1.0
  O  O4  1  0.123  0.514  0.090  1.0
  O  O5  1  0.623  0.773  0.590  1.0
  O  O6  1  0.014  0.623  0.590  1.0
  O  O7  1  0.773  0.014  0.590  1.0
  O  O8  1  0.729  0.874  0.909  1.0
  O  O9  1  0.488  0.729  0.909  1.0
  O  O10  1  0.874  0.488  0.909  1.0
  O  O11  1  0.374  0.229  0.409  1.0
  O  O12  1  0.988  0.374  0.409  1.0
  O  O13  1  0.229  0.988  0.409  1.0
  O  O14  1  0.585  0.208  0.777  1.0
  O  O15  1  0.430  0.585  0.777  1.0
  O  O16  1  0.208  0.430  0.777  1.0
  O  O17  1  0.708  0.085  0.277  1.0
  O  O18  1  0.930  0.708  0.277  1.0
  O  O19  1  0.085  0.930  0.277  1.0
  O  O20  1  0.416  0.793  0.225  1.0
  O  O21  1  0.565  0.416  0.225  1.0
  O  O22  1  0.793  0.565  0.225  1.0
  O  O23  1  0.293  0.916  0.725  1.0
  O  O24  1  0.065  0.293  0.725  1.0
  O  O25  1  0.916  0.065  0.725  1.0
  S  S26  1  0.245  0.964  0.247  1.0
  S  S27  1  0.544  0.245  0.247  1.0
  S  S28  1  0.964  0.544  0.247  1.0
  S  S29  1  0.464  0.745  0.747  1.0
  S  S30  1  0.044  0.464  0.747  1.0
  S  S31  1  0.745  0.044  0.747  1.0
  Zn  Zn32  1  0.353  0.353  0.940  1.0
  Zn  Zn33  1  0.853  0.853  0.440  1.0
[/CIF]
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The crystal structure described by HfZn(SO4)3 crystallizes in the trigonal R3c space group. Hf(1) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form HfO6 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 Hf(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 Hf(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 Hf(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 Crystallographic Information File (CIF) [CIF]
data_HfZn(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.782
_cell_length_b   8.782
_cell_length_c   9.077
_cell_angle_alpha   61.067
_cell_angle_beta   61.067
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   502.874
_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
  Hf  Hf0  1  0.644  0.644  0.067  1.0
  Hf  Hf1  1  0.144  0.144  0.567  1.0
  O  O2  1  0.273  0.123  0.090  1.0
  O  O3  1  0.514  0.273  0.090  1.0
  O  O4  1  0.123  0.514  0.090  1.0
  O  O5  1  0.623  0.773  0.590  1.0
  O  O6  1  0.014  0.623  0.590  1.0
  O  O7  1  0.773  0.014  0.590  1.0
  O  O8  1  0.729  0.874  0.909  1.0
  O  O9  1  0.488  0.729  0.909  1.0
  O  O10  1  0.874  0.488  0.909  1.0
  O  O11  1  0.374  0.229  0.409  1.0
  O  O12  1  0.988  0.374  0.409  1.0
  O  O13  1  0.229  0.988  0.409  1.0
  O  O14  1  0.585  0.208  0.777  1.0
  O  O15  1  0.430  0.585  0.777  1.0
  O  O16  1  0.208  0.430  0.777  1.0
  O  O17  1  0.708  0.085  0.277  1.0
  O  O18  1  0.930  0.708  0.277  1.0
  O  O19  1  0.085  0.930  0.277  1.0
  O  O20  1  0.416  0.793  0.225  1.0
  O  O21  1  0.565  0.416  0.225  1.0
  O  O22  1  0.793  0.565  0.225  1.0
  O  O23  1  0.293  0.916  0.725  1.0
  O  O24  1  0.065  0.293  0.725  1.0
  O  O25  1  0.916  0.065  0.725  1.0
  S  S26  1  0.245  0.964  0.247  1.0
  S  S27  1  0.544  0.245  0.247  1.0
  S  S28  1  0.964  0.544  0.247  1.0
  S  S29  1  0.464  0.745  0.747  1.0
  S  S30  1  0.044  0.464  0.747  1.0
  S  S31  1  0.745  0.044  0.747  1.0
  Zn  Zn32  1  0.353  0.353  0.940  1.0
  Zn  Zn33  1  0.853  0.853  0.440  1.0
[/CIF]
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