The material described by Na5Ti3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Na site, Na(2) is bonded to six equivalent O(2) atoms to form NaO6 octahedra that share corners with six equivalent Na(3)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the third Na site, Na(3) is bonded to six equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with six equivalent Na(2)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Ti(1) atoms to form ONa3Ti3 octahedra that share corners with six equivalent O(1)Na3Ti3 octahedra and edges with twelve equivalent O(2)Na4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Ti(1) atoms to form ONa4Ti2 octahedra that share corners with six equivalent O(2)Na4Ti2 octahedra, edges with four equivalent O(1)Na3Ti3 octahedra, and edges with eight equivalent O(2)Na4Ti2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Na5Ti3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   6.477
_cell_length_c   6.477
_cell_angle_alpha   56.871
_cell_angle_beta   56.871
_cell_angle_gamma   56.871
_symmetry_Int_Tables_number   1
_cell_volume   178.274
_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  0.000  0.500  0.000  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.500  0.000  0.000  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  Na  Na4  1  0.500  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  Ti  Ti6  1  0.500  0.000  0.500  1.0
  Ti  Ti7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.736  0.736  0.736  1.0
  O  O9  1  0.249  0.249  0.702  1.0
  O  O10  1  0.702  0.249  0.249  1.0
  O  O11  1  0.298  0.751  0.751  1.0
  O  O12  1  0.751  0.298  0.751  1.0
  O  O13  1  0.264  0.264  0.264  1.0
  O  O14  1  0.249  0.702  0.249  1.0
  O  O15  1  0.751  0.751  0.298  1.0
[/CIF]
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The material described by Na5Ti3O8 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NaO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. In the second Na site, Na(2) is bonded to six equivalent O(2) atoms to form NaO6 octahedra that share corners with six equivalent Na(3)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. In the third Na site, Na(3) is bonded to six equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with six equivalent Na(2)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 16°. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with two equivalent Na(2)O6 octahedra, edges with two equivalent Na(3)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-11°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Ti(1) atoms to form ONa3Ti3 octahedra that share corners with six equivalent O(1)Na3Ti3 octahedra and edges with twelve equivalent O(2)Na4Ti2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Na(2), one Na(3), two equivalent Na(1), and two equivalent Ti(1) atoms to form ONa4Ti2 octahedra that share corners with six equivalent O(2)Na4Ti2 octahedra, edges with four equivalent O(1)Na3Ti3 octahedra, and edges with eight equivalent O(2)Na4Ti2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Na5Ti3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.477
_cell_length_b   6.477
_cell_length_c   6.477
_cell_angle_alpha   56.871
_cell_angle_beta   56.871
_cell_angle_gamma   56.871
_symmetry_Int_Tables_number   1
_cell_volume   178.274
_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  0.000  0.500  0.000  1.0
  Na  Na1  1  0.000  0.000  0.000  1.0
  Na  Na2  1  0.500  0.000  0.000  1.0
  Na  Na3  1  0.000  0.000  0.500  1.0
  Na  Na4  1  0.500  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  Ti  Ti6  1  0.500  0.000  0.500  1.0
  Ti  Ti7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.736  0.736  0.736  1.0
  O  O9  1  0.249  0.249  0.702  1.0
  O  O10  1  0.702  0.249  0.249  1.0
  O  O11  1  0.298  0.751  0.751  1.0
  O  O12  1  0.751  0.298  0.751  1.0
  O  O13  1  0.264  0.264  0.264  1.0
  O  O14  1  0.249  0.702  0.249  1.0
  O  O15  1  0.751  0.751  0.298  1.0
[/CIF]
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