The compound described by Li3Ti2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  a faceface with one Li(2)O6 octahedra. There are two 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(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-48°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(2) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and one P(1) atom to form distorted corner-sharing OLi3TiP trigonal bipyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), 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(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li3Ti2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.469
_cell_length_b   8.469
_cell_length_c   8.694
_cell_angle_alpha   62.520
_cell_angle_beta   62.520
_cell_angle_gamma   63.660
_symmetry_Int_Tables_number   1
_cell_volume   469.164
_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
  Li  Li0  1  0.869  0.742  0.661  1.0
  Li  Li1  1  0.742  0.869  0.161  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.258  0.131  0.839  1.0
  Li  Li4  1  0.000  0.500  0.000  1.0
  Li  Li5  1  0.131  0.258  0.339  1.0
  Ti  Ti6  1  0.855  0.360  0.854  1.0
  Ti  Ti7  1  0.360  0.855  0.354  1.0
  Ti  Ti8  1  0.640  0.145  0.646  1.0
  Ti  Ti9  1  0.145  0.640  0.146  1.0
  P  P10  1  0.553  0.749  0.961  1.0
  P  P11  1  0.949  0.051  0.250  1.0
  P  P12  1  0.749  0.553  0.461  1.0
  P  P13  1  0.251  0.447  0.539  1.0
  P  P14  1  0.051  0.949  0.750  1.0
  P  P15  1  0.447  0.251  0.039  1.0
  O  O16  1  0.980  0.886  0.195  1.0
  O  O17  1  0.886  0.980  0.695  1.0
  O  O18  1  0.547  0.911  0.774  1.0
  O  O19  1  0.748  0.605  0.919  1.0
  O  O20  1  0.536  0.813  0.108  1.0
  O  O21  1  0.390  0.677  0.021  1.0
  O  O22  1  0.941  0.235  0.085  1.0
  O  O23  1  0.911  0.547  0.274  1.0
  O  O24  1  0.605  0.748  0.419  1.0
  O  O25  1  0.813  0.536  0.608  1.0
  O  O26  1  0.765  0.059  0.415  1.0
  O  O27  1  0.677  0.390  0.521  1.0
  O  O28  1  0.323  0.610  0.479  1.0
  O  O29  1  0.235  0.941  0.585  1.0
  O  O30  1  0.187  0.464  0.392  1.0
  O  O31  1  0.395  0.252  0.581  1.0
  O  O32  1  0.089  0.453  0.726  1.0
  O  O33  1  0.059  0.765  0.915  1.0
  O  O34  1  0.610  0.323  0.979  1.0
  O  O35  1  0.464  0.187  0.892  1.0
  O  O36  1  0.252  0.395  0.081  1.0
  O  O37  1  0.453  0.089  0.226  1.0
  O  O38  1  0.114  0.020  0.305  1.0
  O  O39  1  0.020  0.114  0.805  1.0
[/CIF]
.
The compound described by Li3Ti2(PO4)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted LiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and faces with two equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  a faceface with one Li(2)O6 octahedra. There are two 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(5) atom to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 19-48°. In the second P site, P(2) is bonded to two equivalent O(1) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra and corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-44°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(2) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), one Ti(1), and one P(1) atom to form distorted corner-sharing OLi3TiP trigonal bipyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), 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(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Ti(1), and one P(2) atom. is represented by the CIF card [CIF]
data_Li3Ti2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.469
_cell_length_b   8.469
_cell_length_c   8.694
_cell_angle_alpha   62.520
_cell_angle_beta   62.520
_cell_angle_gamma   63.660
_symmetry_Int_Tables_number   1
_cell_volume   469.164
_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
  Li  Li0  1  0.869  0.742  0.661  1.0
  Li  Li1  1  0.742  0.869  0.161  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.258  0.131  0.839  1.0
  Li  Li4  1  0.000  0.500  0.000  1.0
  Li  Li5  1  0.131  0.258  0.339  1.0
  Ti  Ti6  1  0.855  0.360  0.854  1.0
  Ti  Ti7  1  0.360  0.855  0.354  1.0
  Ti  Ti8  1  0.640  0.145  0.646  1.0
  Ti  Ti9  1  0.145  0.640  0.146  1.0
  P  P10  1  0.553  0.749  0.961  1.0
  P  P11  1  0.949  0.051  0.250  1.0
  P  P12  1  0.749  0.553  0.461  1.0
  P  P13  1  0.251  0.447  0.539  1.0
  P  P14  1  0.051  0.949  0.750  1.0
  P  P15  1  0.447  0.251  0.039  1.0
  O  O16  1  0.980  0.886  0.195  1.0
  O  O17  1  0.886  0.980  0.695  1.0
  O  O18  1  0.547  0.911  0.774  1.0
  O  O19  1  0.748  0.605  0.919  1.0
  O  O20  1  0.536  0.813  0.108  1.0
  O  O21  1  0.390  0.677  0.021  1.0
  O  O22  1  0.941  0.235  0.085  1.0
  O  O23  1  0.911  0.547  0.274  1.0
  O  O24  1  0.605  0.748  0.419  1.0
  O  O25  1  0.813  0.536  0.608  1.0
  O  O26  1  0.765  0.059  0.415  1.0
  O  O27  1  0.677  0.390  0.521  1.0
  O  O28  1  0.323  0.610  0.479  1.0
  O  O29  1  0.235  0.941  0.585  1.0
  O  O30  1  0.187  0.464  0.392  1.0
  O  O31  1  0.395  0.252  0.581  1.0
  O  O32  1  0.089  0.453  0.726  1.0
  O  O33  1  0.059  0.765  0.915  1.0
  O  O34  1  0.610  0.323  0.979  1.0
  O  O35  1  0.464  0.187  0.892  1.0
  O  O36  1  0.252  0.395  0.081  1.0
  O  O37  1  0.453  0.089  0.226  1.0
  O  O38  1  0.114  0.020  0.305  1.0
  O  O39  1  0.020  0.114  0.805  1.0
[/CIF]
.