The material structure described by CaHf(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. 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. 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-32°. 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 Ca(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 Ca(1) and one S(1) atom. is represented by the CIF card [CIF]
data_CaHf(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.115
_cell_length_b   9.115
_cell_length_c   9.286
_cell_angle_alpha   60.606
_cell_angle_beta   60.606
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   550.487
_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
  Ca  Ca0  1  0.360  0.360  0.920  1.0
  Ca  Ca1  1  0.860  0.860  0.420  1.0
  Hf  Hf2  1  0.646  0.646  0.062  1.0
  Hf  Hf3  1  0.146  0.146  0.562  1.0
  O  O4  1  0.290  0.109  0.095  1.0
  O  O5  1  0.506  0.290  0.095  1.0
  O  O6  1  0.109  0.506  0.095  1.0
  O  O7  1  0.609  0.790  0.595  1.0
  O  O8  1  0.006  0.609  0.595  1.0
  O  O9  1  0.790  0.006  0.595  1.0
  O  O10  1  0.744  0.861  0.906  1.0
  O  O11  1  0.489  0.744  0.906  1.0
  O  O12  1  0.861  0.489  0.906  1.0
  O  O13  1  0.361  0.244  0.406  1.0
  O  O14  1  0.989  0.361  0.406  1.0
  O  O15  1  0.244  0.989  0.406  1.0
  O  O16  1  0.621  0.187  0.782  1.0
  O  O17  1  0.410  0.621  0.782  1.0
  O  O18  1  0.187  0.410  0.782  1.0
  O  O19  1  0.687  0.121  0.282  1.0
  O  O20  1  0.910  0.687  0.282  1.0
  O  O21  1  0.121  0.910  0.282  1.0
  O  O22  1  0.440  0.795  0.225  1.0
  O  O23  1  0.541  0.440  0.225  1.0
  O  O24  1  0.795  0.541  0.225  1.0
  O  O25  1  0.295  0.940  0.725  1.0
  O  O26  1  0.041  0.295  0.725  1.0
  O  O27  1  0.940  0.041  0.725  1.0
  S  S28  1  0.269  0.955  0.249  1.0
  S  S29  1  0.528  0.269  0.249  1.0
  S  S30  1  0.955  0.528  0.249  1.0
  S  S31  1  0.455  0.769  0.749  1.0
  S  S32  1  0.028  0.455  0.749  1.0
  S  S33  1  0.769  0.028  0.749  1.0
[/CIF]
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The material structure described by CaHf(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. 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. 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 Hf(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-32°. 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 Ca(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 Ca(1) and one S(1) atom. is represented by the CIF card [CIF]
data_CaHf(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.115
_cell_length_b   9.115
_cell_length_c   9.286
_cell_angle_alpha   60.606
_cell_angle_beta   60.606
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   550.487
_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
  Ca  Ca0  1  0.360  0.360  0.920  1.0
  Ca  Ca1  1  0.860  0.860  0.420  1.0
  Hf  Hf2  1  0.646  0.646  0.062  1.0
  Hf  Hf3  1  0.146  0.146  0.562  1.0
  O  O4  1  0.290  0.109  0.095  1.0
  O  O5  1  0.506  0.290  0.095  1.0
  O  O6  1  0.109  0.506  0.095  1.0
  O  O7  1  0.609  0.790  0.595  1.0
  O  O8  1  0.006  0.609  0.595  1.0
  O  O9  1  0.790  0.006  0.595  1.0
  O  O10  1  0.744  0.861  0.906  1.0
  O  O11  1  0.489  0.744  0.906  1.0
  O  O12  1  0.861  0.489  0.906  1.0
  O  O13  1  0.361  0.244  0.406  1.0
  O  O14  1  0.989  0.361  0.406  1.0
  O  O15  1  0.244  0.989  0.406  1.0
  O  O16  1  0.621  0.187  0.782  1.0
  O  O17  1  0.410  0.621  0.782  1.0
  O  O18  1  0.187  0.410  0.782  1.0
  O  O19  1  0.687  0.121  0.282  1.0
  O  O20  1  0.910  0.687  0.282  1.0
  O  O21  1  0.121  0.910  0.282  1.0
  O  O22  1  0.440  0.795  0.225  1.0
  O  O23  1  0.541  0.440  0.225  1.0
  O  O24  1  0.795  0.541  0.225  1.0
  O  O25  1  0.295  0.940  0.725  1.0
  O  O26  1  0.041  0.295  0.725  1.0
  O  O27  1  0.940  0.041  0.725  1.0
  S  S28  1  0.269  0.955  0.249  1.0
  S  S29  1  0.528  0.269  0.249  1.0
  S  S30  1  0.955  0.528  0.249  1.0
  S  S31  1  0.455  0.769  0.749  1.0
  S  S32  1  0.028  0.455  0.749  1.0
  S  S33  1  0.769  0.028  0.749  1.0
[/CIF]
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