The compound described by Na4Ti5O12 crystallizes in the trigonal P-3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded to six equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the third Ti site, Ti(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Na(2), one Ti(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Ti(2), and one Ti(3) atom. is represented by the CIF file [CIF]
data_Na4Ti5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.315
_cell_length_b   5.315
_cell_length_c   9.544
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   233.516
_cell_formula_units_Z   1
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  0.667  0.333  0.900  1.0
  Na  Na1  1  0.333  0.667  0.100  1.0
  Na  Na2  1  1.000  1.000  0.310  1.0
  Na  Na3  1  0.000  0.000  0.690  1.0
  Ti  Ti4  1  0.333  0.667  0.472  1.0
  Ti  Ti5  1  0.000  1.000  0.000  1.0
  Ti  Ti6  1  0.333  0.667  0.782  1.0
  Ti  Ti7  1  0.667  0.333  0.528  1.0
  Ti  Ti8  1  0.667  0.333  0.218  1.0
  O  O9  1  0.427  0.017  0.378  1.0
  O  O10  1  0.589  0.573  0.378  1.0
  O  O11  1  0.983  0.411  0.378  1.0
  O  O12  1  0.763  0.095  0.121  1.0
  O  O13  1  0.905  0.668  0.121  1.0
  O  O14  1  0.017  0.589  0.622  1.0
  O  O15  1  0.668  0.763  0.879  1.0
  O  O16  1  0.095  0.332  0.879  1.0
  O  O17  1  0.573  0.983  0.622  1.0
  O  O18  1  0.332  0.237  0.121  1.0
  O  O19  1  0.411  0.427  0.622  1.0
  O  O20  1  0.237  0.905  0.879  1.0
[/CIF]
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The compound described by Na4Ti5O12 crystallizes in the trigonal P-3 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded to six equivalent O(2) atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. In the third Ti site, Ti(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Na(2), one Ti(3), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Ti(2), and one Ti(3) atom. is represented by the CIF file [CIF]
data_Na4Ti5O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.315
_cell_length_b   5.315
_cell_length_c   9.544
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   233.516
_cell_formula_units_Z   1
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  0.667  0.333  0.900  1.0
  Na  Na1  1  0.333  0.667  0.100  1.0
  Na  Na2  1  1.000  1.000  0.310  1.0
  Na  Na3  1  0.000  0.000  0.690  1.0
  Ti  Ti4  1  0.333  0.667  0.472  1.0
  Ti  Ti5  1  0.000  1.000  0.000  1.0
  Ti  Ti6  1  0.333  0.667  0.782  1.0
  Ti  Ti7  1  0.667  0.333  0.528  1.0
  Ti  Ti8  1  0.667  0.333  0.218  1.0
  O  O9  1  0.427  0.017  0.378  1.0
  O  O10  1  0.589  0.573  0.378  1.0
  O  O11  1  0.983  0.411  0.378  1.0
  O  O12  1  0.763  0.095  0.121  1.0
  O  O13  1  0.905  0.668  0.121  1.0
  O  O14  1  0.017  0.589  0.622  1.0
  O  O15  1  0.668  0.763  0.879  1.0
  O  O16  1  0.095  0.332  0.879  1.0
  O  O17  1  0.573  0.983  0.622  1.0
  O  O18  1  0.332  0.237  0.121  1.0
  O  O19  1  0.411  0.427  0.622  1.0
  O  O20  1  0.237  0.905  0.879  1.0
[/CIF]
.