The compound described by NaTi2O4 crystallizes in the orthorhombic Imm2 space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Na(1), one Ti(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Na(1) and two equivalent Ti(2) atoms to form distorted ONa2Ti2 tetrahedra that share corners with four equivalent O(2)Na2Ti2 tetrahedra and edges with four equivalent O(4)Na2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Na(1), one Ti(1), and two equivalent Ti(2) atoms to form ONa2Ti3 trigonal bipyramids that share corners with four equivalent O(4)Na2Ti3 trigonal bipyramids and edges with four equivalent O(2)Na2Ti2 tetrahedra. is represented by the CIF card [CIF]
data_NaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.761
_cell_length_b   6.761
_cell_length_c   6.761
_cell_angle_alpha   150.857
_cell_angle_beta   144.714
_cell_angle_gamma   46.395
_symmetry_Int_Tables_number   1
_cell_volume   86.644
_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  0.220  0.720  0.500  1.0
  Ti  Ti1  1  0.911  0.911  0.000  1.0
  Ti  Ti2  1  0.567  0.067  0.500  1.0
  O  O3  1  0.414  0.914  0.500  1.0
  O  O4  1  0.634  0.634  0.000  1.0
  O  O5  1  0.844  0.344  0.500  1.0
  O  O6  1  0.067  0.067  0.000  1.0
[/CIF]
.
The compound described by NaTi2O4 crystallizes in the orthorhombic Imm2 space group. Na(1) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(4), two equivalent O(1), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(2), and two equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO5 trigonal bipyramids. There are four inequivalent O sites. In the first O site, O(1) is bonded in a square co-planar geometry to one Na(1), one Ti(2), and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded to two equivalent Na(1) and two equivalent Ti(2) atoms to form distorted ONa2Ti2 tetrahedra that share corners with four equivalent O(2)Na2Ti2 tetrahedra and edges with four equivalent O(4)Na2Ti3 trigonal bipyramids. In the third O site, O(3) is bonded in a bent 120 degrees geometry to two equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to two equivalent Na(1), one Ti(1), and two equivalent Ti(2) atoms to form ONa2Ti3 trigonal bipyramids that share corners with four equivalent O(4)Na2Ti3 trigonal bipyramids and edges with four equivalent O(2)Na2Ti2 tetrahedra. is represented by the CIF card [CIF]
data_NaTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.761
_cell_length_b   6.761
_cell_length_c   6.761
_cell_angle_alpha   150.857
_cell_angle_beta   144.714
_cell_angle_gamma   46.395
_symmetry_Int_Tables_number   1
_cell_volume   86.644
_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  0.220  0.720  0.500  1.0
  Ti  Ti1  1  0.911  0.911  0.000  1.0
  Ti  Ti2  1  0.567  0.067  0.500  1.0
  O  O3  1  0.414  0.914  0.500  1.0
  O  O4  1  0.634  0.634  0.000  1.0
  O  O5  1  0.844  0.344  0.500  1.0
  O  O6  1  0.067  0.067  0.000  1.0
[/CIF]
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