The structure described by NaTi6O12 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 4-coordinate geometry to one O(12), one O(3), one O(4), and one O(9) atom. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(3), one O(4), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third Ti site, Ti(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(6) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Ti(3), and one Ti(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(6) atom. In the third O site, O(3) is bonded to one Na(1), one Ti(2), one Ti(4), and one Ti(5) atom to form corner-sharing ONaTi3 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Na(1), one Ti(2), one Ti(3), and one Ti(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded to one Na(1), one Ti(2), one Ti(5), and one Ti(6) atom to form corner-sharing ONaTi3 tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(5) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Na(1), one Ti(3), one Ti(5), and one Ti(6) atom. is represented by the CIF card [CIF]
data_NaTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.958
_cell_length_b   5.965
_cell_length_c   7.165
_cell_angle_alpha   85.283
_cell_angle_beta   102.051
_cell_angle_gamma   119.927
_symmetry_Int_Tables_number   1
_cell_volume   215.747
_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  0.364  0.954  0.557  1.0
  Ti  Ti1  1  0.001  0.995  0.994  1.0
  Ti  Ti2  1  0.414  0.481  0.699  1.0
  Ti  Ti3  1  0.071  0.483  0.302  1.0
  Ti  Ti4  1  0.497  0.003  0.015  1.0
  Ti  Ti5  1  0.913  0.473  0.700  1.0
  Ti  Ti6  1  0.603  0.547  0.311  1.0
  O  O7  1  0.044  0.311  0.550  1.0
  O  O8  1  0.207  0.311  0.188  1.0
  O  O9  1  0.296  0.688  0.809  1.0
  O  O10  1  0.449  0.683  0.447  1.0
  O  O11  1  0.697  0.826  0.134  1.0
  O  O12  1  0.191  0.815  0.136  1.0
  O  O13  1  0.305  0.172  0.857  1.0
  O  O14  1  0.799  0.177  0.860  1.0
  O  O15  1  0.559  0.343  0.551  1.0
  O  O16  1  0.695  0.307  0.191  1.0
  O  O17  1  0.798  0.689  0.813  1.0
  O  O18  1  0.956  0.681  0.446  1.0
[/CIF]
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The structure described by NaTi6O12 crystallizes in the triclinic P1 space group. Na(1) is bonded in a 4-coordinate geometry to one O(12), one O(3), one O(4), and one O(9) atom. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(11), one O(2), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. In the second Ti site, Ti(2) is bonded to one O(1), one O(11), one O(3), one O(4), one O(7), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the third Ti site, Ti(3) is bonded to one O(1), one O(10), one O(12), one O(2), one O(4), and one O(6) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-52°. In the fourth Ti site, Ti(4) is bonded to one O(10), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. In the fifth Ti site, Ti(5) is bonded to one O(1), one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-51°. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(9) atom to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 45-51°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal non-coplanar geometry to one Ti(2), one Ti(3), and one Ti(5) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(3), and one Ti(6) atom. In the third O site, O(3) is bonded to one Na(1), one Ti(2), one Ti(4), and one Ti(5) atom to form corner-sharing ONaTi3 trigonal pyramids. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Na(1), one Ti(2), one Ti(3), and one Ti(6) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(4), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ti(4) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(4), and one Ti(5) atom. In the ninth O site, O(9) is bonded to one Na(1), one Ti(2), one Ti(5), and one Ti(6) atom to form corner-sharing ONaTi3 tetrahedra. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Ti(3), one Ti(4), and one Ti(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one Ti(5) atom. In the twelfth O site, O(12) is bonded in a rectangular see-saw-like geometry to one Na(1), one Ti(3), one Ti(5), and one Ti(6) atom. is represented by the CIF card [CIF]
data_NaTi6O12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.958
_cell_length_b   5.965
_cell_length_c   7.165
_cell_angle_alpha   85.283
_cell_angle_beta   102.051
_cell_angle_gamma   119.927
_symmetry_Int_Tables_number   1
_cell_volume   215.747
_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  0.364  0.954  0.557  1.0
  Ti  Ti1  1  0.001  0.995  0.994  1.0
  Ti  Ti2  1  0.414  0.481  0.699  1.0
  Ti  Ti3  1  0.071  0.483  0.302  1.0
  Ti  Ti4  1  0.497  0.003  0.015  1.0
  Ti  Ti5  1  0.913  0.473  0.700  1.0
  Ti  Ti6  1  0.603  0.547  0.311  1.0
  O  O7  1  0.044  0.311  0.550  1.0
  O  O8  1  0.207  0.311  0.188  1.0
  O  O9  1  0.296  0.688  0.809  1.0
  O  O10  1  0.449  0.683  0.447  1.0
  O  O11  1  0.697  0.826  0.134  1.0
  O  O12  1  0.191  0.815  0.136  1.0
  O  O13  1  0.305  0.172  0.857  1.0
  O  O14  1  0.799  0.177  0.860  1.0
  O  O15  1  0.559  0.343  0.551  1.0
  O  O16  1  0.695  0.307  0.191  1.0
  O  O17  1  0.798  0.689  0.813  1.0
  O  O18  1  0.956  0.681  0.446  1.0
[/CIF]
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