The crystal structure described by NaYTiO4 crystallizes in the orthorhombic Pbcm space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent O(3) and five equivalent O(1) atoms. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Na(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Y(1) and one Ti(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Y(1), and two equivalent Ti(1) atoms to form distorted ONa2Y2Ti2 octahedra that share corners with four equivalent O(4)Y2Ti2 tetrahedra, edges with two equivalent O(4)Y2Ti2 tetrahedra, and faces with two equivalent O(3)Na2Y2Ti2 octahedra. In the fourth O site, O(4) is bonded to two equivalent Y(1) and two equivalent Ti(1) atoms to form distorted OY2Ti2 tetrahedra that share corners with four equivalent O(3)Na2Y2Ti2 octahedra, edges with two equivalent O(3)Na2Y2Ti2 octahedra, and edges with two equivalent O(4)Y2Ti2 tetrahedra. The corner-sharing octahedral tilt angles range from 26-77°. is represented by the CIF file [CIF]
data_NaYTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.304
_cell_length_b   5.440
_cell_length_c   12.471
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.808
_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  0.750  0.998  0.587  1.0
  Na  Na1  1  0.750  0.498  0.413  1.0
  Na  Na2  1  0.250  0.002  0.413  1.0
  Na  Na3  1  0.250  0.502  0.587  1.0
  Y  Y4  1  0.750  0.975  0.894  1.0
  Y  Y5  1  0.750  0.475  0.106  1.0
  Y  Y6  1  0.250  0.525  0.894  1.0
  Y  Y7  1  0.250  0.025  0.106  1.0
  Ti  Ti8  1  0.250  0.009  0.738  1.0
  Ti  Ti9  1  0.750  0.491  0.738  1.0
  Ti  Ti10  1  0.250  0.509  0.262  1.0
  Ti  Ti11  1  0.750  0.991  0.262  1.0
  O  O12  1  0.250  0.549  0.402  1.0
  O  O13  1  0.750  0.451  0.598  1.0
  O  O14  1  0.250  0.049  0.598  1.0
  O  O15  1  0.750  0.951  0.402  1.0
  O  O16  1  0.250  0.428  0.064  1.0
  O  O17  1  0.750  0.572  0.936  1.0
  O  O18  1  0.250  0.928  0.936  1.0
  O  O19  1  0.750  0.072  0.064  1.0
  O  O20  1  0.500  0.750  0.756  1.0
  O  O21  1  0.000  0.250  0.244  1.0
  O  O22  1  0.500  0.250  0.244  1.0
  O  O23  1  0.000  0.750  0.756  1.0
  O  O24  1  0.000  0.750  0.210  1.0
  O  O25  1  0.500  0.250  0.790  1.0
  O  O26  1  0.000  0.250  0.790  1.0
  O  O27  1  0.500  0.750  0.210  1.0
[/CIF]
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The crystal structure described by NaYTiO4 crystallizes in the orthorhombic Pbcm space group. Na(1) is bonded in a 7-coordinate geometry to two equivalent O(3) and five equivalent O(1) atoms. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. Ti(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to five equivalent Na(1) and one Ti(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to four equivalent Y(1) and one Ti(1) atom. In the third O site, O(3) is bonded to two equivalent Na(1), two equivalent Y(1), and two equivalent Ti(1) atoms to form distorted ONa2Y2Ti2 octahedra that share corners with four equivalent O(4)Y2Ti2 tetrahedra, edges with two equivalent O(4)Y2Ti2 tetrahedra, and faces with two equivalent O(3)Na2Y2Ti2 octahedra. In the fourth O site, O(4) is bonded to two equivalent Y(1) and two equivalent Ti(1) atoms to form distorted OY2Ti2 tetrahedra that share corners with four equivalent O(3)Na2Y2Ti2 octahedra, edges with two equivalent O(3)Na2Y2Ti2 octahedra, and edges with two equivalent O(4)Y2Ti2 tetrahedra. The corner-sharing octahedral tilt angles range from 26-77°. is represented by the CIF file [CIF]
data_NaYTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.304
_cell_length_b   5.440
_cell_length_c   12.471
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   359.808
_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  0.750  0.998  0.587  1.0
  Na  Na1  1  0.750  0.498  0.413  1.0
  Na  Na2  1  0.250  0.002  0.413  1.0
  Na  Na3  1  0.250  0.502  0.587  1.0
  Y  Y4  1  0.750  0.975  0.894  1.0
  Y  Y5  1  0.750  0.475  0.106  1.0
  Y  Y6  1  0.250  0.525  0.894  1.0
  Y  Y7  1  0.250  0.025  0.106  1.0
  Ti  Ti8  1  0.250  0.009  0.738  1.0
  Ti  Ti9  1  0.750  0.491  0.738  1.0
  Ti  Ti10  1  0.250  0.509  0.262  1.0
  Ti  Ti11  1  0.750  0.991  0.262  1.0
  O  O12  1  0.250  0.549  0.402  1.0
  O  O13  1  0.750  0.451  0.598  1.0
  O  O14  1  0.250  0.049  0.598  1.0
  O  O15  1  0.750  0.951  0.402  1.0
  O  O16  1  0.250  0.428  0.064  1.0
  O  O17  1  0.750  0.572  0.936  1.0
  O  O18  1  0.250  0.928  0.936  1.0
  O  O19  1  0.750  0.072  0.064  1.0
  O  O20  1  0.500  0.750  0.756  1.0
  O  O21  1  0.000  0.250  0.244  1.0
  O  O22  1  0.500  0.250  0.244  1.0
  O  O23  1  0.000  0.750  0.756  1.0
  O  O24  1  0.000  0.750  0.210  1.0
  O  O25  1  0.500  0.250  0.790  1.0
  O  O26  1  0.000  0.250  0.790  1.0
  O  O27  1  0.500  0.750  0.210  1.0
[/CIF]
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