The material described by NaTi3AlO8 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Al(1)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. In the third Ti site, Ti(3) is bonded to one O(2), one O(4), one O(6), one O(8), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. Al(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form AlO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Al(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ti(1), one Ti(2), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Na(1), one Ti(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded to one Ti(1), two equivalent Ti(3), and one Al(1) atom to form distorted corner-sharing OTi3Al trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ti(2), one Ti(3), and two equivalent Al(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one Al(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTi3AlO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.800
_cell_length_b   6.403
_cell_length_c   6.510
_cell_angle_alpha   107.373
_cell_angle_beta   90.000
_cell_angle_gamma   72.737
_symmetry_Int_Tables_number   1
_cell_volume   143.677
_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  0.007  0.986  0.982  1.0
  Ti  Ti1  1  0.604  0.791  0.281  1.0
  Ti  Ti2  1  0.398  0.204  0.704  1.0
  Ti  Ti3  1  0.297  0.406  0.302  1.0
  Al  Al4  1  0.703  0.595  0.696  1.0
  O  O5  1  0.556  0.888  0.645  1.0
  O  O6  1  0.443  0.114  0.367  1.0
  O  O7  1  0.631  0.738  0.993  1.0
  O  O8  1  0.371  0.259  0.014  1.0
  O  O9  1  0.764  0.472  0.359  1.0
  O  O10  1  0.231  0.538  0.655  1.0
  O  O11  1  0.858  0.283  0.711  1.0
  O  O12  1  0.137  0.726  0.292  1.0
[/CIF]
.
The material described by NaTi3AlO8 crystallizes in the monoclinic Cm space group. Na(1) is bonded in a 4-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(8) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one Al(1)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-28°. In the second Ti site, Ti(2) is bonded to one O(1), one O(2), one O(4), one O(6), and two equivalent O(7) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(3)O6 octahedra,  a cornercorner with one Al(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one Ti(3)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. In the third Ti site, Ti(3) is bonded to one O(2), one O(4), one O(6), one O(8), and two equivalent O(5) atoms to form distorted TiO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(3)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-28°. Al(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form AlO6 octahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Al(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, and edges with two equivalent Ti(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-22°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent Na(1), one Ti(1), one Ti(2), and one Al(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one Ti(3) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Na(1), one Ti(1), and one Al(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na(1), one Ti(2), and one Ti(3) atom. In the fifth O site, O(5) is bonded to one Ti(1), two equivalent Ti(3), and one Al(1) atom to form distorted corner-sharing OTi3Al trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Ti(2), one Ti(3), and two equivalent Al(1) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent Ti(2) and one Al(1) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Ti(3) and two equivalent Ti(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaTi3AlO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.800
_cell_length_b   6.403
_cell_length_c   6.510
_cell_angle_alpha   107.373
_cell_angle_beta   90.000
_cell_angle_gamma   72.737
_symmetry_Int_Tables_number   1
_cell_volume   143.677
_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  0.007  0.986  0.982  1.0
  Ti  Ti1  1  0.604  0.791  0.281  1.0
  Ti  Ti2  1  0.398  0.204  0.704  1.0
  Ti  Ti3  1  0.297  0.406  0.302  1.0
  Al  Al4  1  0.703  0.595  0.696  1.0
  O  O5  1  0.556  0.888  0.645  1.0
  O  O6  1  0.443  0.114  0.367  1.0
  O  O7  1  0.631  0.738  0.993  1.0
  O  O8  1  0.371  0.259  0.014  1.0
  O  O9  1  0.764  0.472  0.359  1.0
  O  O10  1  0.231  0.538  0.655  1.0
  O  O11  1  0.858  0.283  0.711  1.0
  O  O12  1  0.137  0.726  0.292  1.0
[/CIF]
.