The structure described by NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 23-24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.520
_cell_length_c   7.775
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.061
_cell_formula_units_Z   4
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  0.995  0.975  0.750  1.0
  Na  Na1  1  0.005  0.025  0.250  1.0
  Na  Na2  1  0.505  0.475  0.750  1.0
  Na  Na3  1  0.495  0.525  0.250  1.0
  Ta  Ta4  1  0.500  0.000  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.000  1.0
  Ta  Ta6  1  0.000  0.500  0.500  1.0
  Ta  Ta7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.210  0.789  0.464  1.0
  O  O9  1  0.790  0.211  0.964  1.0
  O  O10  1  0.290  0.289  0.464  1.0
  O  O11  1  0.710  0.711  0.964  1.0
  O  O12  1  0.210  0.789  0.036  1.0
  O  O13  1  0.790  0.211  0.536  1.0
  O  O14  1  0.290  0.289  0.036  1.0
  O  O15  1  0.710  0.711  0.536  1.0
  O  O16  1  0.071  0.515  0.750  1.0
  O  O17  1  0.929  0.485  0.250  1.0
  O  O18  1  0.429  0.015  0.750  1.0
  O  O19  1  0.571  0.985  0.250  1.0
[/CIF]
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The structure described by NaTaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent O(2) and six equivalent O(1) atoms. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 23-24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to three equivalent Na(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Ta(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.454
_cell_length_b   5.520
_cell_length_c   7.775
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   234.061
_cell_formula_units_Z   4
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  0.995  0.975  0.750  1.0
  Na  Na1  1  0.005  0.025  0.250  1.0
  Na  Na2  1  0.505  0.475  0.750  1.0
  Na  Na3  1  0.495  0.525  0.250  1.0
  Ta  Ta4  1  0.500  0.000  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.000  1.0
  Ta  Ta6  1  0.000  0.500  0.500  1.0
  Ta  Ta7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.210  0.789  0.464  1.0
  O  O9  1  0.790  0.211  0.964  1.0
  O  O10  1  0.290  0.289  0.464  1.0
  O  O11  1  0.710  0.711  0.964  1.0
  O  O12  1  0.210  0.789  0.036  1.0
  O  O13  1  0.790  0.211  0.536  1.0
  O  O14  1  0.290  0.289  0.036  1.0
  O  O15  1  0.710  0.711  0.536  1.0
  O  O16  1  0.071  0.515  0.750  1.0
  O  O17  1  0.929  0.485  0.250  1.0
  O  O18  1  0.429  0.015  0.750  1.0
  O  O19  1  0.571  0.985  0.250  1.0
[/CIF]
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