The compound described by NaTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to twelve Ti(1,1,1) atoms to form a mixture of corner and face-sharing NaTi12 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 12-coordinate geometry to four equivalent Na(1) and eight Ti(1,1) atoms. In the second Ti site, Ti(1) is bonded in a 12-coordinate geometry to four equivalent Na(1) and eight Ti(1,1,1) atoms. In the third Ti site, Ti(1) is bonded in a 12-coordinate geometry to four equivalent Na(1) and eight Ti(1,1) atoms. is represented by the CIF card [CIF]
data_NaTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.131
_cell_length_b   6.131
_cell_length_c   4.788
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   155.836
_cell_formula_units_Z   2
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  0.750  1.0
  Na  Na1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.154  0.309  0.250  1.0
  Ti  Ti3  1  0.691  0.846  0.250  1.0
  Ti  Ti4  1  0.154  0.846  0.250  1.0
  Ti  Ti5  1  0.846  0.691  0.750  1.0
  Ti  Ti6  1  0.309  0.154  0.750  1.0
  Ti  Ti7  1  0.846  0.154  0.750  1.0
[/CIF]
.
The compound described by NaTi3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to twelve Ti(1,1,1) atoms to form a mixture of corner and face-sharing NaTi12 cuboctahedra. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 12-coordinate geometry to four equivalent Na(1) and eight Ti(1,1) atoms. In the second Ti site, Ti(1) is bonded in a 12-coordinate geometry to four equivalent Na(1) and eight Ti(1,1,1) atoms. In the third Ti site, Ti(1) is bonded in a 12-coordinate geometry to four equivalent Na(1) and eight Ti(1,1) atoms. is represented by the CIF card [CIF]
data_NaTi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.131
_cell_length_b   6.131
_cell_length_c   4.788
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   155.836
_cell_formula_units_Z   2
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  0.750  1.0
  Na  Na1  1  0.667  0.333  0.250  1.0
  Ti  Ti2  1  0.154  0.309  0.250  1.0
  Ti  Ti3  1  0.691  0.846  0.250  1.0
  Ti  Ti4  1  0.154  0.846  0.250  1.0
  Ti  Ti5  1  0.846  0.691  0.750  1.0
  Ti  Ti6  1  0.309  0.154  0.750  1.0
  Ti  Ti7  1  0.846  0.154  0.750  1.0
[/CIF]
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