The material structure described by NaTi8O13 crystallizes in the trigonal R-3 space group. Na(1) is bonded to six equivalent O(2) atoms to form distorted NaO6 cuboctahedra that share corners with twelve equivalent Ti(1)O6 octahedra and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-87°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Na(1)O6 cuboctahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with five equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with six equivalent Ti(1)O6 octahedra, and  a faceface with one Na(1)O6 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2) and three equivalent Ti(1) atoms. In the second O site, O(1) is bonded in an octahedral geometry to six equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_NaTi8O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.457
_cell_length_b   6.457
_cell_length_c   6.457
_cell_angle_alpha   73.462
_cell_angle_beta   73.462
_cell_angle_gamma   73.462
_symmetry_Int_Tables_number   1
_cell_volume   241.193
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.683  0.125  0.950  1.0
  Ti  Ti2  1  0.950  0.683  0.125  1.0
  Ti  Ti3  1  0.125  0.950  0.683  1.0
  Ti  Ti4  1  0.317  0.875  0.050  1.0
  Ti  Ti5  1  0.050  0.317  0.875  1.0
  Ti  Ti6  1  0.875  0.050  0.317  1.0
  Ti  Ti7  1  0.271  0.271  0.271  1.0
  Ti  Ti8  1  0.729  0.729  0.729  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.173  0.268  0.577  1.0
  O  O11  1  0.577  0.173  0.268  1.0
  O  O12  1  0.268  0.577  0.173  1.0
  O  O13  1  0.827  0.732  0.423  1.0
  O  O14  1  0.423  0.827  0.732  1.0
  O  O15  1  0.732  0.423  0.827  1.0
  O  O16  1  0.356  0.206  0.952  1.0
  O  O17  1  0.952  0.356  0.206  1.0
  O  O18  1  0.206  0.952  0.356  1.0
  O  O19  1  0.644  0.794  0.048  1.0
  O  O20  1  0.048  0.644  0.794  1.0
  O  O21  1  0.794  0.048  0.644  1.0
[/CIF]
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The material structure described by NaTi8O13 crystallizes in the trigonal R-3 space group. Na(1) is bonded to six equivalent O(2) atoms to form distorted NaO6 cuboctahedra that share corners with twelve equivalent Ti(1)O6 octahedra and faces with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-87°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), two equivalent O(2), and three equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent Na(1)O6 cuboctahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with five equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second Ti site, Ti(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, edges with six equivalent Ti(1)O6 octahedra, and  a faceface with one Na(1)O6 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There are three inequivalent O sites. In the first O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Ti(2) and three equivalent Ti(1) atoms. In the second O site, O(1) is bonded in an octahedral geometry to six equivalent Ti(1) atoms. In the third O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Ti(2), and two equivalent Ti(1) atoms. is represented by the CIF card [CIF]
data_NaTi8O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.457
_cell_length_b   6.457
_cell_length_c   6.457
_cell_angle_alpha   73.462
_cell_angle_beta   73.462
_cell_angle_gamma   73.462
_symmetry_Int_Tables_number   1
_cell_volume   241.193
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.683  0.125  0.950  1.0
  Ti  Ti2  1  0.950  0.683  0.125  1.0
  Ti  Ti3  1  0.125  0.950  0.683  1.0
  Ti  Ti4  1  0.317  0.875  0.050  1.0
  Ti  Ti5  1  0.050  0.317  0.875  1.0
  Ti  Ti6  1  0.875  0.050  0.317  1.0
  Ti  Ti7  1  0.271  0.271  0.271  1.0
  Ti  Ti8  1  0.729  0.729  0.729  1.0
  O  O9  1  0.000  0.000  0.000  1.0
  O  O10  1  0.173  0.268  0.577  1.0
  O  O11  1  0.577  0.173  0.268  1.0
  O  O12  1  0.268  0.577  0.173  1.0
  O  O13  1  0.827  0.732  0.423  1.0
  O  O14  1  0.423  0.827  0.732  1.0
  O  O15  1  0.732  0.423  0.827  1.0
  O  O16  1  0.356  0.206  0.952  1.0
  O  O17  1  0.952  0.356  0.206  1.0
  O  O18  1  0.206  0.952  0.356  1.0
  O  O19  1  0.644  0.794  0.048  1.0
  O  O20  1  0.048  0.644  0.794  1.0
  O  O21  1  0.794  0.048  0.644  1.0
[/CIF]
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