The material structure described by NaTi2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent Ti(1)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 9°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Na(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. 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 three equivalent O(1)Na3Ti3 octahedra, corners with three equivalent O(2)Ti6 octahedra, edges with three equivalent O(2)Ti6 octahedra, and edges with nine equivalent O(1)Na3Ti3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to six equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Na3Ti3 octahedra, edges with six equivalent O(1)Na3Ti3 octahedra, and edges with six equivalent O(2)Ti6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaTi2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.058
_cell_length_b   3.058
_cell_length_c   7.801
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   63.164
_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  0.000  0.500  1.0
  Ti  Ti1  1  0.333  0.667  0.148  1.0
  Ti  Ti2  1  0.667  0.333  0.852  1.0
  O  O3  1  0.333  0.667  0.706  1.0
  O  O4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.667  0.333  0.294  1.0
[/CIF]
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The material structure described by NaTi2O3 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. Na(1) is bonded to six equivalent O(1) atoms to form NaO6 octahedra that share corners with six equivalent Ti(1)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 9°. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with three equivalent Na(1)O6 octahedra, corners with three equivalent Ti(1)O6 octahedra, edges with three equivalent Na(1)O6 octahedra, and edges with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-9°. 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 three equivalent O(1)Na3Ti3 octahedra, corners with three equivalent O(2)Ti6 octahedra, edges with three equivalent O(2)Ti6 octahedra, and edges with nine equivalent O(1)Na3Ti3 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to six equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Na3Ti3 octahedra, edges with six equivalent O(1)Na3Ti3 octahedra, and edges with six equivalent O(2)Ti6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_NaTi2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.058
_cell_length_b   3.058
_cell_length_c   7.801
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   63.164
_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  0.000  0.500  1.0
  Ti  Ti1  1  0.333  0.667  0.148  1.0
  Ti  Ti2  1  0.667  0.333  0.852  1.0
  O  O3  1  0.333  0.667  0.706  1.0
  O  O4  1  0.000  0.000  0.000  1.0
  O  O5  1  0.667  0.333  0.294  1.0
[/CIF]
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