The crystal structure described by NaTi8O16 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 4-coordinate geometry to one O(10), one O(3), and two equivalent O(5) atoms. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(5) atom to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. In the second Ti site, Ti(2) is bonded to one O(2), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Ti site, Ti(3) is bonded to one O(3), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(9), two equivalent O(1), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(6), one O(7), one O(8), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(12), two equivalent O(11), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Na(1), one Ti(3), and two equivalent Ti(1) atoms to form corner-sharing ONaTi3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(4) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Na(1), one Ti(1), one Ti(2), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(5) atoms. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(5) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(5) atoms. In the tenth O site, O(10) is bonded to one Na(1), one Ti(6), and two equivalent Ti(1) atoms to form corner-sharing ONaTi3 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(5), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ti(6) and two equivalent Ti(5) atoms. is represented by the CIF card [CIF]
data_NaTi8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.044
_cell_length_b   6.044
_cell_length_c   10.781
_cell_angle_alpha   65.897
_cell_angle_beta   65.897
_cell_angle_gamma   59.290
_symmetry_Int_Tables_number   1
_cell_volume   298.861
_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  0.131  0.131  0.541  1.0
  Ti  Ti1  1  0.073  0.571  0.648  1.0
  Ti  Ti2  1  0.446  0.446  0.354  1.0
  Ti  Ti3  1  0.960  0.960  0.874  1.0
  Ti  Ti4  1  0.472  0.472  0.859  1.0
  Ti  Ti5  1  0.530  0.040  0.142  1.0
  Ti  Ti6  1  0.040  0.530  0.142  1.0
  Ti  Ti7  1  0.571  0.073  0.648  1.0
  Ti  Ti8  1  0.918  0.918  0.361  1.0
  O  O9  1  0.154  0.667  0.769  1.0
  O  O10  1  0.451  0.451  0.538  1.0
  O  O11  1  0.176  0.176  0.729  1.0
  O  O12  1  0.675  0.675  0.733  1.0
  O  O13  1  0.055  0.553  0.461  1.0
  O  O14  1  0.733  0.241  0.967  1.0
  O  O15  1  0.241  0.733  0.967  1.0
  O  O16  1  0.346  0.346  0.232  1.0
  O  O17  1  0.667  0.154  0.769  1.0
  O  O18  1  0.766  0.766  0.037  1.0
  O  O19  1  0.266  0.266  0.037  1.0
  O  O20  1  0.937  0.937  0.540  1.0
  O  O21  1  0.828  0.327  0.273  1.0
  O  O22  1  0.327  0.828  0.273  1.0
  O  O23  1  0.553  0.055  0.461  1.0
  O  O24  1  0.845  0.845  0.229  1.0
[/CIF]
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The crystal structure described by NaTi8O16 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 4-coordinate geometry to one O(10), one O(3), and two equivalent O(5) atoms. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(10), one O(2), one O(3), one O(4), and one O(5) atom to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-49°. In the second Ti site, Ti(2) is bonded to one O(2), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-50°. In the third Ti site, Ti(3) is bonded to one O(3), one O(8), two equivalent O(1), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. In the fourth Ti site, Ti(4) is bonded to one O(4), one O(9), two equivalent O(1), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. In the fifth Ti site, Ti(5) is bonded to one O(11), one O(12), one O(6), one O(7), one O(8), and one O(9) atom to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the sixth Ti site, Ti(6) is bonded to one O(10), one O(12), two equivalent O(11), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles range from 46-48°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one Ti(4) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the third O site, O(3) is bonded to one Na(1), one Ti(3), and two equivalent Ti(1) atoms to form corner-sharing ONaTi3 trigonal pyramids. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Ti(4) and two equivalent Ti(1) atoms. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Na(1), one Ti(1), one Ti(2), and one Ti(6) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Ti(3), one Ti(4), and one Ti(5) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Ti(2) and two equivalent Ti(5) atoms. In the eighth O site, O(8) is bonded in a trigonal non-coplanar geometry to one Ti(3) and two equivalent Ti(5) atoms. In the ninth O site, O(9) is bonded in a distorted trigonal non-coplanar geometry to one Ti(4) and two equivalent Ti(5) atoms. In the tenth O site, O(10) is bonded to one Na(1), one Ti(6), and two equivalent Ti(1) atoms to form corner-sharing ONaTi3 tetrahedra. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(5), and one Ti(6) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Ti(6) and two equivalent Ti(5) atoms. is represented by the CIF card [CIF]
data_NaTi8O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.044
_cell_length_b   6.044
_cell_length_c   10.781
_cell_angle_alpha   65.897
_cell_angle_beta   65.897
_cell_angle_gamma   59.290
_symmetry_Int_Tables_number   1
_cell_volume   298.861
_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  0.131  0.131  0.541  1.0
  Ti  Ti1  1  0.073  0.571  0.648  1.0
  Ti  Ti2  1  0.446  0.446  0.354  1.0
  Ti  Ti3  1  0.960  0.960  0.874  1.0
  Ti  Ti4  1  0.472  0.472  0.859  1.0
  Ti  Ti5  1  0.530  0.040  0.142  1.0
  Ti  Ti6  1  0.040  0.530  0.142  1.0
  Ti  Ti7  1  0.571  0.073  0.648  1.0
  Ti  Ti8  1  0.918  0.918  0.361  1.0
  O  O9  1  0.154  0.667  0.769  1.0
  O  O10  1  0.451  0.451  0.538  1.0
  O  O11  1  0.176  0.176  0.729  1.0
  O  O12  1  0.675  0.675  0.733  1.0
  O  O13  1  0.055  0.553  0.461  1.0
  O  O14  1  0.733  0.241  0.967  1.0
  O  O15  1  0.241  0.733  0.967  1.0
  O  O16  1  0.346  0.346  0.232  1.0
  O  O17  1  0.667  0.154  0.769  1.0
  O  O18  1  0.766  0.766  0.037  1.0
  O  O19  1  0.266  0.266  0.037  1.0
  O  O20  1  0.937  0.937  0.540  1.0
  O  O21  1  0.828  0.327  0.273  1.0
  O  O22  1  0.327  0.828  0.273  1.0
  O  O23  1  0.553  0.055  0.461  1.0
  O  O24  1  0.845  0.845  0.229  1.0
[/CIF]
.