The crystal structure described by NaPrHf4O12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(5), and four equivalent O(1) atoms. Hf(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 19-27°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Pr(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Pr(1) and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Hf(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Hf(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Pr(1) and two equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_NaPrHf4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.720
_cell_length_b   5.720
_cell_length_c   8.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.125
_symmetry_Int_Tables_number   1
_cell_volume   270.477
_cell_formula_units_Z   1
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
  Na  Na0  1  0.505  0.505  0.000  1.0
  Pr  Pr1  1  0.986  0.986  0.500  1.0
  Hf  Hf2  1  0.495  0.002  0.761  1.0
  Hf  Hf3  1  0.495  0.002  0.239  1.0
  Hf  Hf4  1  0.002  0.495  0.239  1.0
  Hf  Hf5  1  0.002  0.495  0.761  1.0
  O  O6  1  0.783  0.217  0.720  1.0
  O  O7  1  0.217  0.783  0.720  1.0
  O  O8  1  0.217  0.783  0.280  1.0
  O  O9  1  0.783  0.217  0.280  1.0
  O  O10  1  0.751  0.751  0.702  1.0
  O  O11  1  0.290  0.290  0.785  1.0
  O  O12  1  0.290  0.290  0.215  1.0
  O  O13  1  0.751  0.751  0.298  1.0
  O  O14  1  0.513  0.943  0.000  1.0
  O  O15  1  0.442  0.033  0.500  1.0
  O  O16  1  0.943  0.513  0.000  1.0
  O  O17  1  0.033  0.442  0.500  1.0
[/CIF]
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The crystal structure described by NaPrHf4O12 crystallizes in the orthorhombic Amm2 space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. Pr(1) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(5), and four equivalent O(1) atoms. Hf(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedral tilt angles range from 19-27°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Pr(1) and two equivalent Hf(1) atoms. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Pr(1) and two equivalent Hf(1) atoms. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Hf(1) atoms. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Na(1) and two equivalent Hf(1) atoms. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Pr(1) and two equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_NaPrHf4O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.720
_cell_length_b   5.720
_cell_length_c   8.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.125
_symmetry_Int_Tables_number   1
_cell_volume   270.477
_cell_formula_units_Z   1
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
  Na  Na0  1  0.505  0.505  0.000  1.0
  Pr  Pr1  1  0.986  0.986  0.500  1.0
  Hf  Hf2  1  0.495  0.002  0.761  1.0
  Hf  Hf3  1  0.495  0.002  0.239  1.0
  Hf  Hf4  1  0.002  0.495  0.239  1.0
  Hf  Hf5  1  0.002  0.495  0.761  1.0
  O  O6  1  0.783  0.217  0.720  1.0
  O  O7  1  0.217  0.783  0.720  1.0
  O  O8  1  0.217  0.783  0.280  1.0
  O  O9  1  0.783  0.217  0.280  1.0
  O  O10  1  0.751  0.751  0.702  1.0
  O  O11  1  0.290  0.290  0.785  1.0
  O  O12  1  0.290  0.290  0.215  1.0
  O  O13  1  0.751  0.751  0.298  1.0
  O  O14  1  0.513  0.943  0.000  1.0
  O  O15  1  0.442  0.033  0.500  1.0
  O  O16  1  0.943  0.513  0.000  1.0
  O  O17  1  0.033  0.442  0.500  1.0
[/CIF]
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