The crystal structure described by NaPrTiO4 crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded to five equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. Pr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to five equivalent Pr(1) and one Ti(1) atom. In the third O site, O(3) is bonded to five equivalent Na(1) and one Ti(1) atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the CIF card [CIF]
data_NaPrTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.777
_cell_length_b   3.777
_cell_length_c   13.106
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.013
_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
  Na  Na0  1  0.000  0.500  0.415  1.0
  Na  Na1  1  0.500  0.000  0.585  1.0
  Pr  Pr2  1  0.000  0.500  0.109  1.0
  Pr  Pr3  1  0.500  0.000  0.891  1.0
  Ti  Ti4  1  0.000  0.500  0.728  1.0
  Ti  Ti5  1  0.500  0.000  0.272  1.0
  O  O6  1  0.000  0.000  0.765  1.0
  O  O7  1  0.500  0.500  0.765  1.0
  O  O8  1  0.500  0.500  0.235  1.0
  O  O9  1  0.000  0.000  0.235  1.0
  O  O10  1  0.000  0.500  0.929  1.0
  O  O11  1  0.500  0.000  0.071  1.0
  O  O12  1  0.000  0.500  0.594  1.0
  O  O13  1  0.500  0.000  0.406  1.0
[/CIF]
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The crystal structure described by NaPrTiO4 crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded to five equivalent O(3) atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. Pr(1) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Pr(1) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to five equivalent Pr(1) and one Ti(1) atom. In the third O site, O(3) is bonded to five equivalent Na(1) and one Ti(1) atom to form a mixture of distorted corner and edge-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. is represented by the CIF card [CIF]
data_NaPrTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.777
_cell_length_b   3.777
_cell_length_c   13.106
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   187.013
_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
  Na  Na0  1  0.000  0.500  0.415  1.0
  Na  Na1  1  0.500  0.000  0.585  1.0
  Pr  Pr2  1  0.000  0.500  0.109  1.0
  Pr  Pr3  1  0.500  0.000  0.891  1.0
  Ti  Ti4  1  0.000  0.500  0.728  1.0
  Ti  Ti5  1  0.500  0.000  0.272  1.0
  O  O6  1  0.000  0.000  0.765  1.0
  O  O7  1  0.500  0.500  0.765  1.0
  O  O8  1  0.500  0.500  0.235  1.0
  O  O9  1  0.000  0.000  0.235  1.0
  O  O10  1  0.000  0.500  0.929  1.0
  O  O11  1  0.500  0.000  0.071  1.0
  O  O12  1  0.000  0.500  0.594  1.0
  O  O13  1  0.500  0.000  0.406  1.0
[/CIF]
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