The material structure described by NaTi2(PO4)3 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(3), one O(6), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(12), one O(2), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-35°. In the second P site, P(2) is bonded to one O(1), one O(10), 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 Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ti(2), and one P(3) atom. is represented by the CIF file [CIF]
data_NaTi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.586
_cell_length_b   8.588
_cell_length_c   8.975
_cell_angle_alpha   61.642
_cell_angle_beta   61.760
_cell_angle_gamma   60.317
_symmetry_Int_Tables_number   1
_cell_volume   480.797
_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  0.751  0.085  0.833  1.0
  Na  Na1  1  0.249  0.915  0.167  1.0
  Ti  Ti2  1  0.150  0.143  0.568  1.0
  Ti  Ti3  1  0.654  0.635  0.062  1.0
  Ti  Ti4  1  0.346  0.365  0.938  1.0
  Ti  Ti5  1  0.850  0.857  0.432  1.0
  P  P6  1  0.966  0.250  0.253  1.0
  P  P7  1  0.465  0.032  0.751  1.0
  P  P8  1  0.753  0.467  0.749  1.0
  P  P9  1  0.247  0.533  0.251  1.0
  P  P10  1  0.535  0.968  0.249  1.0
  P  P11  1  0.034  0.750  0.747  1.0
  O  O12  1  0.515  0.152  0.090  1.0
  O  O13  1  0.155  0.240  0.097  1.0
  O  O14  1  0.917  0.087  0.277  1.0
  O  O15  1  0.992  0.217  0.425  1.0
  O  O16  1  0.243  0.508  0.093  1.0
  O  O17  1  0.910  0.279  0.723  1.0
  O  O18  1  0.633  0.002  0.581  1.0
  O  O19  1  0.809  0.442  0.207  1.0
  O  O20  1  0.461  0.189  0.795  1.0
  O  O21  1  0.278  0.091  0.722  1.0
  O  O22  1  0.783  0.633  0.580  1.0
  O  O23  1  0.562  0.451  0.795  1.0
  O  O24  1  0.438  0.549  0.205  1.0
  O  O25  1  0.217  0.367  0.420  1.0
  O  O26  1  0.722  0.909  0.278  1.0
  O  O27  1  0.539  0.811  0.205  1.0
  O  O28  1  0.191  0.558  0.793  1.0
  O  O29  1  0.367  0.998  0.419  1.0
  O  O30  1  0.090  0.721  0.277  1.0
  O  O31  1  0.757  0.492  0.907  1.0
  O  O32  1  0.008  0.783  0.575  1.0
  O  O33  1  0.083  0.913  0.723  1.0
  O  O34  1  0.845  0.760  0.903  1.0
  O  O35  1  0.485  0.848  0.910  1.0
[/CIF]
.
The material structure described by NaTi2(PO4)3 crystallizes in the triclinic P-1 space group. Na(1) is bonded in a 6-coordinate geometry to one O(1), one O(12), one O(2), one O(3), one O(6), and one O(9) atom. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(10), one O(11), one O(3), one O(4), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(1), one O(12), one O(2), one O(5), one O(8), and one O(9) atom to form TiO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with two equivalent P(3)O4 tetrahedra. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 27-35°. In the second P site, P(2) is bonded to one O(1), one O(10), 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 Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 24-34°. In the third P site, P(3) is bonded to one O(11), one O(12), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-31°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(2), and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Na(1), one Ti(2), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(3) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(1), and one P(3) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the ninth O site, O(9) is bonded in a distorted T-shaped geometry to one Na(1), one Ti(2), and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eleventh O site, O(11) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Na(1), one Ti(2), and one P(3) atom. is represented by the CIF file [CIF]
data_NaTi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.586
_cell_length_b   8.588
_cell_length_c   8.975
_cell_angle_alpha   61.642
_cell_angle_beta   61.760
_cell_angle_gamma   60.317
_symmetry_Int_Tables_number   1
_cell_volume   480.797
_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  0.751  0.085  0.833  1.0
  Na  Na1  1  0.249  0.915  0.167  1.0
  Ti  Ti2  1  0.150  0.143  0.568  1.0
  Ti  Ti3  1  0.654  0.635  0.062  1.0
  Ti  Ti4  1  0.346  0.365  0.938  1.0
  Ti  Ti5  1  0.850  0.857  0.432  1.0
  P  P6  1  0.966  0.250  0.253  1.0
  P  P7  1  0.465  0.032  0.751  1.0
  P  P8  1  0.753  0.467  0.749  1.0
  P  P9  1  0.247  0.533  0.251  1.0
  P  P10  1  0.535  0.968  0.249  1.0
  P  P11  1  0.034  0.750  0.747  1.0
  O  O12  1  0.515  0.152  0.090  1.0
  O  O13  1  0.155  0.240  0.097  1.0
  O  O14  1  0.917  0.087  0.277  1.0
  O  O15  1  0.992  0.217  0.425  1.0
  O  O16  1  0.243  0.508  0.093  1.0
  O  O17  1  0.910  0.279  0.723  1.0
  O  O18  1  0.633  0.002  0.581  1.0
  O  O19  1  0.809  0.442  0.207  1.0
  O  O20  1  0.461  0.189  0.795  1.0
  O  O21  1  0.278  0.091  0.722  1.0
  O  O22  1  0.783  0.633  0.580  1.0
  O  O23  1  0.562  0.451  0.795  1.0
  O  O24  1  0.438  0.549  0.205  1.0
  O  O25  1  0.217  0.367  0.420  1.0
  O  O26  1  0.722  0.909  0.278  1.0
  O  O27  1  0.539  0.811  0.205  1.0
  O  O28  1  0.191  0.558  0.793  1.0
  O  O29  1  0.367  0.998  0.419  1.0
  O  O30  1  0.090  0.721  0.277  1.0
  O  O31  1  0.757  0.492  0.907  1.0
  O  O32  1  0.008  0.783  0.575  1.0
  O  O33  1  0.083  0.913  0.723  1.0
  O  O34  1  0.845  0.760  0.903  1.0
  O  O35  1  0.485  0.848  0.910  1.0
[/CIF]
.