The crystal structure described by Na3TiAlSi(PO6)2 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(7), one O(8), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), and two equivalent O(4) atoms. Ti(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Al(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Si(1) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-38°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-41°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-36°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), one Al(1), and one Si(1) atom to form distorted corner-sharing ONa2AlSi trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(3), one Al(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Al(1), and one P(2) atom. In the sixth O site, O(6) is bonded to one Na(1), one Na(3), one Ti(1), and one Si(1) atom to form distorted corner-sharing ONa2TiSi trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Na(2), one Al(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Al(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Ti(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Al(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ti(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3TiAlSi(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.761
_cell_length_b   8.766
_cell_length_c   8.794
_cell_angle_alpha   119.660
_cell_angle_beta   90.000
_cell_angle_gamma   119.979
_symmetry_Int_Tables_number   1
_cell_volume   480.142
_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
  Al  Al0  1  0.153  0.789  0.437  1.0
  Al  Al1  1  0.636  0.789  0.937  1.0
  Na  Na2  1  0.024  0.496  0.003  1.0
  Na  Na3  1  0.472  0.496  0.503  1.0
  Na  Na4  1  0.386  0.998  0.245  1.0
  Na  Na5  1  0.611  0.998  0.745  1.0
  Na  Na6  1  0.875  0.617  0.719  1.0
  Na  Na7  1  0.743  0.617  0.219  1.0
  O  O8  1  0.272  0.712  0.267  1.0
  O  O9  1  0.588  0.306  0.239  1.0
  O  O10  1  0.717  0.306  0.739  1.0
  O  O11  1  0.439  0.712  0.767  1.0
  O  O12  1  0.997  0.127  0.416  1.0
  O  O13  1  0.870  0.861  0.066  1.0
  O  O14  1  0.991  0.861  0.566  1.0
  O  O15  1  0.129  0.127  0.916  1.0
  O  O16  1  0.923  0.495  0.261  1.0
  O  O17  1  0.441  0.510  0.237  1.0
  O  O18  1  0.069  0.510  0.737  1.0
  O  O19  1  0.572  0.495  0.761  1.0
  O  O20  1  0.792  0.292  0.417  1.0
  O  O21  1  0.512  0.730  0.083  1.0
  O  O22  1  0.218  0.730  0.583  1.0
  O  O23  1  0.500  0.292  0.917  1.0
  O  O24  1  0.723  0.090  0.066  1.0
  O  O25  1  0.639  0.932  0.443  1.0
  O  O26  1  0.293  0.932  0.943  1.0
  O  O27  1  0.367  0.090  0.566  1.0
  O  O28  1  0.057  0.838  0.259  1.0
  O  O29  1  0.224  0.159  0.245  1.0
  O  O30  1  0.935  0.159  0.745  1.0
  O  O31  1  0.781  0.838  0.759  1.0
  P  P32  1  0.035  0.994  0.242  1.0
  P  P33  1  0.959  0.994  0.742  1.0
  P  P34  1  0.761  0.293  0.242  1.0
  P  P35  1  0.532  0.293  0.742  1.0
  Si  Si36  1  0.457  0.713  0.252  1.0
  Si  Si37  1  0.255  0.713  0.752  1.0
  Ti  Ti38  1  0.347  0.208  0.061  1.0
  Ti  Ti39  1  0.862  0.208  0.561  1.0
[/CIF]
.
The crystal structure described by Na3TiAlSi(PO6)2 crystallizes in the monoclinic Cc space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted hexagonal planar geometry to one O(1), one O(11), one O(12), one O(2), one O(5), and one O(6) atom. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to one O(1), one O(10), one O(11), one O(12), one O(2), one O(7), one O(8), and one O(9) atom. In the third Na site, Na(3) is bonded in a 7-coordinate geometry to one O(11), one O(2), one O(5), one O(6), one O(7), and two equivalent O(4) atoms. Ti(1) is bonded to one O(10), one O(12), one O(2), one O(3), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Al(1) is bonded to one O(1), one O(11), one O(4), one O(5), one O(8), and one O(9) atom to form AlO6 octahedra that share corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. Si(1) is bonded to one O(1), one O(10), one O(6), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-38°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(11), one O(12), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-41°. In the second P site, P(2) is bonded to one O(2), one O(5), one O(7), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Al(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-36°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Na(1), one Na(2), one Al(1), and one Si(1) atom to form distorted corner-sharing ONa2AlSi trigonal pyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(1), and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to two equivalent Na(3), one Al(1), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(3), one Al(1), and one P(2) atom. In the sixth O site, O(6) is bonded to one Na(1), one Na(3), one Ti(1), and one Si(1) atom to form distorted corner-sharing ONa2TiSi trigonal pyramids. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Na(2), one Na(3), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted linear geometry to one Na(2), one Al(1), and one Si(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Na(2), one Al(1), and one P(2) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Na(2), one Ti(1), and one Si(1) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Na(1), one Na(2), one Na(3), one Al(1), and one P(1) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Na(1), one Na(2), one Ti(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3TiAlSi(PO6)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.761
_cell_length_b   8.766
_cell_length_c   8.794
_cell_angle_alpha   119.660
_cell_angle_beta   90.000
_cell_angle_gamma   119.979
_symmetry_Int_Tables_number   1
_cell_volume   480.142
_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
  Al  Al0  1  0.153  0.789  0.437  1.0
  Al  Al1  1  0.636  0.789  0.937  1.0
  Na  Na2  1  0.024  0.496  0.003  1.0
  Na  Na3  1  0.472  0.496  0.503  1.0
  Na  Na4  1  0.386  0.998  0.245  1.0
  Na  Na5  1  0.611  0.998  0.745  1.0
  Na  Na6  1  0.875  0.617  0.719  1.0
  Na  Na7  1  0.743  0.617  0.219  1.0
  O  O8  1  0.272  0.712  0.267  1.0
  O  O9  1  0.588  0.306  0.239  1.0
  O  O10  1  0.717  0.306  0.739  1.0
  O  O11  1  0.439  0.712  0.767  1.0
  O  O12  1  0.997  0.127  0.416  1.0
  O  O13  1  0.870  0.861  0.066  1.0
  O  O14  1  0.991  0.861  0.566  1.0
  O  O15  1  0.129  0.127  0.916  1.0
  O  O16  1  0.923  0.495  0.261  1.0
  O  O17  1  0.441  0.510  0.237  1.0
  O  O18  1  0.069  0.510  0.737  1.0
  O  O19  1  0.572  0.495  0.761  1.0
  O  O20  1  0.792  0.292  0.417  1.0
  O  O21  1  0.512  0.730  0.083  1.0
  O  O22  1  0.218  0.730  0.583  1.0
  O  O23  1  0.500  0.292  0.917  1.0
  O  O24  1  0.723  0.090  0.066  1.0
  O  O25  1  0.639  0.932  0.443  1.0
  O  O26  1  0.293  0.932  0.943  1.0
  O  O27  1  0.367  0.090  0.566  1.0
  O  O28  1  0.057  0.838  0.259  1.0
  O  O29  1  0.224  0.159  0.245  1.0
  O  O30  1  0.935  0.159  0.745  1.0
  O  O31  1  0.781  0.838  0.759  1.0
  P  P32  1  0.035  0.994  0.242  1.0
  P  P33  1  0.959  0.994  0.742  1.0
  P  P34  1  0.761  0.293  0.242  1.0
  P  P35  1  0.532  0.293  0.742  1.0
  Si  Si36  1  0.457  0.713  0.252  1.0
  Si  Si37  1  0.255  0.713  0.752  1.0
  Ti  Ti38  1  0.347  0.208  0.061  1.0
  Ti  Ti39  1  0.862  0.208  0.561  1.0
[/CIF]
.