The compound described by NaTi2O3 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mcm 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 pentagonal pyramids, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with six equivalent Ti(1)O6 pentagonal pyramids. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(1) atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with six equivalent Ti(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 pentagonal pyramids, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ti(1)O6 pentagonal pyramids. O(1) is bonded to two equivalent Na(1), one Ti(2), and three equivalent Ti(1) atoms to form a mixture of corner, edge, and face-sharing ONa2Ti4 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTi2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.156
_cell_length_c   10.479
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   241.262
_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  0.333  0.667  0.500  1.0
  Na  Na1  1  0.667  0.333  0.500  1.0
  Na  Na2  1  0.667  0.333  0.000  1.0
  Na  Na3  1  0.333  0.667  0.000  1.0
  Ti  Ti4  1  0.000  0.667  0.750  1.0
  Ti  Ti5  1  0.333  0.000  0.250  1.0
  Ti  Ti6  1  0.000  0.333  0.250  1.0
  Ti  Ti7  1  0.000  0.000  0.500  1.0
  Ti  Ti8  1  0.000  0.000  0.000  1.0
  Ti  Ti9  1  0.333  0.333  0.750  1.0
  Ti  Ti10  1  0.667  0.000  0.750  1.0
  Ti  Ti11  1  0.667  0.667  0.250  1.0
  O  O12  1  0.000  0.685  0.127  1.0
  O  O13  1  0.000  0.685  0.373  1.0
  O  O14  1  0.000  0.315  0.627  1.0
  O  O15  1  0.000  0.315  0.873  1.0
  O  O16  1  0.315  0.000  0.627  1.0
  O  O17  1  0.315  0.000  0.873  1.0
  O  O18  1  0.685  0.000  0.127  1.0
  O  O19  1  0.685  0.000  0.373  1.0
  O  O20  1  0.315  0.315  0.127  1.0
  O  O21  1  0.315  0.315  0.373  1.0
  O  O22  1  0.685  0.685  0.627  1.0
  O  O23  1  0.685  0.685  0.873  1.0
[/CIF]
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The compound described by NaTi2O3 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mcm 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 pentagonal pyramids, edges with three equivalent Na(1)O6 octahedra, edges with three equivalent Ti(2)O6 octahedra, and edges with six equivalent Ti(1)O6 pentagonal pyramids. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to six equivalent O(1) atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent Ti(2)O6 octahedra, corners with four equivalent Na(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Na(1)O6 octahedra, and edges with six equivalent Ti(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second Ti site, Ti(2) is bonded to six equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Ti(1)O6 pentagonal pyramids, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ti(1)O6 pentagonal pyramids. O(1) is bonded to two equivalent Na(1), one Ti(2), and three equivalent Ti(1) atoms to form a mixture of corner, edge, and face-sharing ONa2Ti4 octahedra. The corner-sharing octahedral tilt angles range from 0-51°. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTi2O3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.156
_cell_length_b   5.156
_cell_length_c   10.479
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   241.262
_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  0.333  0.667  0.500  1.0
  Na  Na1  1  0.667  0.333  0.500  1.0
  Na  Na2  1  0.667  0.333  0.000  1.0
  Na  Na3  1  0.333  0.667  0.000  1.0
  Ti  Ti4  1  0.000  0.667  0.750  1.0
  Ti  Ti5  1  0.333  0.000  0.250  1.0
  Ti  Ti6  1  0.000  0.333  0.250  1.0
  Ti  Ti7  1  0.000  0.000  0.500  1.0
  Ti  Ti8  1  0.000  0.000  0.000  1.0
  Ti  Ti9  1  0.333  0.333  0.750  1.0
  Ti  Ti10  1  0.667  0.000  0.750  1.0
  Ti  Ti11  1  0.667  0.667  0.250  1.0
  O  O12  1  0.000  0.685  0.127  1.0
  O  O13  1  0.000  0.685  0.373  1.0
  O  O14  1  0.000  0.315  0.627  1.0
  O  O15  1  0.000  0.315  0.873  1.0
  O  O16  1  0.315  0.000  0.627  1.0
  O  O17  1  0.315  0.000  0.873  1.0
  O  O18  1  0.685  0.000  0.127  1.0
  O  O19  1  0.685  0.000  0.373  1.0
  O  O20  1  0.315  0.315  0.127  1.0
  O  O21  1  0.315  0.315  0.373  1.0
  O  O22  1  0.685  0.685  0.627  1.0
  O  O23  1  0.685  0.685  0.873  1.0
[/CIF]
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