The material structure described by NaTaO3 crystallizes in the tetragonal P4/mbm space group. Na(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) 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 0-24°. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Na(1) and two equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing ONa4Ta2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Ta(1) atoms. is represented by the CIF file [CIF]
data_NaTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.959
_cell_length_b   5.477
_cell_length_c   5.477
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.770
_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  0.500  0.000  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.000  0.697  0.197  1.0
  O  O5  1  0.000  0.803  0.697  1.0
  O  O6  1  0.000  0.197  0.303  1.0
  O  O7  1  0.000  0.303  0.803  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by NaTaO3 crystallizes in the tetragonal P4/mbm space group. Na(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) 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 0-24°. There are two inequivalent O sites. In the first O site, O(2) is bonded to four equivalent Na(1) and two equivalent Ta(1) atoms to form a mixture of distorted corner and edge-sharing ONa4Ta2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Na(1) and two equivalent Ta(1) atoms. is represented by the CIF file [CIF]
data_NaTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.959
_cell_length_b   5.477
_cell_length_c   5.477
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   118.770
_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  0.500  0.000  0.500  1.0
  Na  Na1  1  0.500  0.500  0.000  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.000  0.697  0.197  1.0
  O  O5  1  0.000  0.803  0.697  1.0
  O  O6  1  0.000  0.197  0.303  1.0
  O  O7  1  0.000  0.303  0.803  1.0
  O  O8  1  0.500  0.000  0.000  1.0
  O  O9  1  0.500  0.500  0.500  1.0
[/CIF]
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