The crystal structure described by Na4TiO(PO4)2 crystallizes in the orthorhombic Cmme space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(1), and one P(1) atom. In the second O site, O(3) is bonded in a rectangular see-saw-like geometry to one Na(3), two equivalent Na(2), and one P(1) atom. In the third O site, O(4) is bonded to two equivalent Na(3) and two equivalent Ti(1) atoms to form distorted corner-sharing ONa2Ti2 tetrahedra. In the fourth O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(3), two equivalent Na(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na4TiP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.664
_cell_length_b   8.664
_cell_length_c   7.615
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.755
_symmetry_Int_Tables_number   1
_cell_volume   426.433
_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
  Na  Na0  1  0.000  0.500  0.000  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.250  0.250  0.500  1.0
  Na  Na3  1  0.750  0.750  0.500  1.0
  Na  Na4  1  0.886  0.114  0.236  1.0
  Na  Na5  1  0.114  0.886  0.764  1.0
  Na  Na6  1  0.386  0.614  0.764  1.0
  Na  Na7  1  0.614  0.386  0.236  1.0
  Ti  Ti8  1  0.000  0.500  0.500  1.0
  Ti  Ti9  1  0.500  0.000  0.500  1.0
  P  P10  1  0.380  0.620  0.241  1.0
  P  P11  1  0.620  0.380  0.759  1.0
  P  P12  1  0.880  0.120  0.759  1.0
  P  P13  1  0.120  0.880  0.241  1.0
  O  O14  1  0.355  0.645  0.047  1.0
  O  O15  1  0.645  0.355  0.953  1.0
  O  O16  1  0.855  0.145  0.953  1.0
  O  O17  1  0.145  0.855  0.047  1.0
  O  O18  1  0.843  0.524  0.673  1.0
  O  O19  1  0.524  0.843  0.327  1.0
  O  O20  1  0.976  0.657  0.327  1.0
  O  O21  1  0.657  0.976  0.673  1.0
  O  O22  1  0.157  0.476  0.327  1.0
  O  O23  1  0.476  0.157  0.673  1.0
  O  O24  1  0.024  0.343  0.673  1.0
  O  O25  1  0.343  0.024  0.327  1.0
  O  O26  1  0.474  0.526  0.290  1.0
  O  O27  1  0.526  0.474  0.710  1.0
  O  O28  1  0.974  0.026  0.710  1.0
  O  O29  1  0.026  0.974  0.290  1.0
  O  O30  1  0.250  0.750  0.593  1.0
  O  O31  1  0.750  0.250  0.407  1.0
[/CIF]
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The crystal structure described by Na4TiO(PO4)2 crystallizes in the orthorhombic Cmme space group. There are three inequivalent Na sites. In the first Na site, Na(1) is bonded in a distorted square co-planar geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Na site, Na(2) is bonded in a 8-coordinate geometry to four equivalent O(2) and four equivalent O(3) atoms. In the third Na site, Na(3) is bonded in a 5-coordinate geometry to one O(1), one O(3), one O(4), and two equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(4) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. P(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four inequivalent O sites. In the first O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Na(2), one Na(3), one Ti(1), and one P(1) atom. In the second O site, O(3) is bonded in a rectangular see-saw-like geometry to one Na(3), two equivalent Na(2), and one P(1) atom. In the third O site, O(4) is bonded to two equivalent Na(3) and two equivalent Ti(1) atoms to form distorted corner-sharing ONa2Ti2 tetrahedra. In the fourth O site, O(1) is bonded in a rectangular see-saw-like geometry to one Na(3), two equivalent Na(1), and one P(1) atom. is represented by the CIF card [CIF]
data_Na4TiP2O9
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.664
_cell_length_b   8.664
_cell_length_c   7.615
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   131.755
_symmetry_Int_Tables_number   1
_cell_volume   426.433
_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
  Na  Na0  1  0.000  0.500  0.000  1.0
  Na  Na1  1  0.500  0.000  0.000  1.0
  Na  Na2  1  0.250  0.250  0.500  1.0
  Na  Na3  1  0.750  0.750  0.500  1.0
  Na  Na4  1  0.886  0.114  0.236  1.0
  Na  Na5  1  0.114  0.886  0.764  1.0
  Na  Na6  1  0.386  0.614  0.764  1.0
  Na  Na7  1  0.614  0.386  0.236  1.0
  Ti  Ti8  1  0.000  0.500  0.500  1.0
  Ti  Ti9  1  0.500  0.000  0.500  1.0
  P  P10  1  0.380  0.620  0.241  1.0
  P  P11  1  0.620  0.380  0.759  1.0
  P  P12  1  0.880  0.120  0.759  1.0
  P  P13  1  0.120  0.880  0.241  1.0
  O  O14  1  0.355  0.645  0.047  1.0
  O  O15  1  0.645  0.355  0.953  1.0
  O  O16  1  0.855  0.145  0.953  1.0
  O  O17  1  0.145  0.855  0.047  1.0
  O  O18  1  0.843  0.524  0.673  1.0
  O  O19  1  0.524  0.843  0.327  1.0
  O  O20  1  0.976  0.657  0.327  1.0
  O  O21  1  0.657  0.976  0.673  1.0
  O  O22  1  0.157  0.476  0.327  1.0
  O  O23  1  0.476  0.157  0.673  1.0
  O  O24  1  0.024  0.343  0.673  1.0
  O  O25  1  0.343  0.024  0.327  1.0
  O  O26  1  0.474  0.526  0.290  1.0
  O  O27  1  0.526  0.474  0.710  1.0
  O  O28  1  0.974  0.026  0.710  1.0
  O  O29  1  0.026  0.974  0.290  1.0
  O  O30  1  0.250  0.750  0.593  1.0
  O  O31  1  0.750  0.250  0.407  1.0
[/CIF]
.