The compound described by NaNdTiO4 crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded to five equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Ti(1) atom. In the second O site, O(2) 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 6°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNdTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.759
_cell_length_b   3.759
_cell_length_c   13.099
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.105
_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  0.584  1.0
  Na  Na1  1  0.000  0.500  0.416  1.0
  Nd  Nd2  1  0.000  0.500  0.108  1.0
  Nd  Nd3  1  0.500  0.000  0.892  1.0
  Ti  Ti4  1  0.500  0.000  0.271  1.0
  Ti  Ti5  1  0.000  0.500  0.729  1.0
  O  O6  1  0.000  0.500  0.931  1.0
  O  O7  1  0.500  0.000  0.069  1.0
  O  O8  1  0.000  0.500  0.594  1.0
  O  O9  1  0.500  0.000  0.406  1.0
  O  O10  1  0.000  0.000  0.234  1.0
  O  O11  1  0.500  0.500  0.234  1.0
  O  O12  1  0.000  0.000  0.766  1.0
  O  O13  1  0.500  0.500  0.766  1.0
[/CIF]
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The compound described by NaNdTiO4 crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded to five equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing NaO5 square pyramids. Nd(1) is bonded in a 9-coordinate geometry to four equivalent O(3) and five equivalent O(1) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), and four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Nd(1) and one Ti(1) atom. In the second O site, O(2) 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 6°. In the third O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Nd(1) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaNdTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.759
_cell_length_b   3.759
_cell_length_c   13.099
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   185.105
_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  0.584  1.0
  Na  Na1  1  0.000  0.500  0.416  1.0
  Nd  Nd2  1  0.000  0.500  0.108  1.0
  Nd  Nd3  1  0.500  0.000  0.892  1.0
  Ti  Ti4  1  0.500  0.000  0.271  1.0
  Ti  Ti5  1  0.000  0.500  0.729  1.0
  O  O6  1  0.000  0.500  0.931  1.0
  O  O7  1  0.500  0.000  0.069  1.0
  O  O8  1  0.000  0.500  0.594  1.0
  O  O9  1  0.500  0.000  0.406  1.0
  O  O10  1  0.000  0.000  0.234  1.0
  O  O11  1  0.500  0.500  0.234  1.0
  O  O12  1  0.000  0.000  0.766  1.0
  O  O13  1  0.500  0.500  0.766  1.0
[/CIF]
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