The material described by Li3Ti2(PO4)3 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(3), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(6), and two equivalent O(8) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(8), one O(9), and two equivalent O(12) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(12), one O(6), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(6), 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 31-44°. In the second P site, P(2) is bonded to two equivalent O(10) and two equivalent O(7) atoms 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 32-45°. In the third P site, P(3) is bonded to two equivalent O(2) and two equivalent O(8) atoms 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 26-45°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(12), and one O(4) 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 20-44°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the third O site, O(3) is bonded in a 4-coordinate 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(2), one Ti(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), 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(3), one Ti(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Ti(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(4), one Ti(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(4), one Ti(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Ti(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(4), one Ti(2), and one P(4) atom. is represented by the CIF file [CIF]
data_Li3Ti2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.619
_cell_length_b   8.619
_cell_length_c   8.595
_cell_angle_alpha   62.509
_cell_angle_beta   62.509
_cell_angle_gamma   62.498
_symmetry_Int_Tables_number   1
_cell_volume   476.657
_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  0.495  0.004  0.223  1.0
  Li  Li1  1  0.347  0.653  0.500  1.0
  Li  Li2  1  0.996  0.505  0.777  1.0
  Li  Li3  1  0.659  0.341  0.000  1.0
  Li  Li4  1  0.249  0.161  0.589  1.0
  Li  Li5  1  0.839  0.751  0.411  1.0
  Ti  Ti6  1  0.354  0.862  0.104  1.0
  Ti  Ti7  1  0.138  0.646  0.896  1.0
  Ti  Ti8  1  0.851  0.352  0.603  1.0
  Ti  Ti9  1  0.648  0.149  0.397  1.0
  P  P10  1  0.749  0.553  0.198  1.0
  P  P11  1  0.447  0.251  0.802  1.0
  P  P12  1  0.050  0.950  0.500  1.0
  P  P13  1  0.956  0.044  0.000  1.0
  P  P14  1  0.540  0.750  0.704  1.0
  P  P15  1  0.250  0.460  0.296  1.0
  O  O16  1  0.202  0.503  0.127  1.0
  O  O17  1  0.992  0.884  0.942  1.0
  O  O18  1  0.582  0.734  0.198  1.0
  O  O19  1  0.382  0.699  0.721  1.0
  O  O20  1  0.905  0.573  0.011  1.0
  O  O21  1  0.692  0.391  0.232  1.0
  O  O22  1  0.427  0.095  0.989  1.0
  O  O23  1  0.266  0.418  0.802  1.0
  O  O24  1  0.072  0.758  0.654  1.0
  O  O25  1  0.116  0.008  0.058  1.0
  O  O26  1  0.764  0.067  0.157  1.0
  O  O27  1  0.497  0.798  0.873  1.0
  O  O28  1  0.484  0.190  0.641  1.0
  O  O29  1  0.242  0.928  0.346  1.0
  O  O30  1  0.891  0.983  0.439  1.0
  O  O31  1  0.933  0.236  0.843  1.0
  O  O32  1  0.730  0.591  0.685  1.0
  O  O33  1  0.569  0.910  0.516  1.0
  O  O34  1  0.301  0.618  0.279  1.0
  O  O35  1  0.090  0.431  0.484  1.0
  O  O36  1  0.609  0.308  0.768  1.0
  O  O37  1  0.409  0.270  0.315  1.0
  O  O38  1  0.017  0.109  0.561  1.0
  O  O39  1  0.810  0.516  0.359  1.0
[/CIF]
.
The material described by Li3Ti2(PO4)3 crystallizes in the monoclinic C2 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one O(11), one O(12), one O(3), one O(5), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(3), two equivalent O(4), and two equivalent O(7) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(11), two equivalent O(6), and two equivalent O(8) atoms. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(10), one O(11), one O(8), one O(9), and two equivalent O(12) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(12), one O(6), one O(8), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(4)O4 tetrahedra. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(3), one O(5), one O(6), 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 31-44°. In the second P site, P(2) is bonded to two equivalent O(10) and two equivalent O(7) atoms 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 32-45°. In the third P site, P(3) is bonded to two equivalent O(2) and two equivalent O(8) atoms 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 26-45°. In the fourth P site, P(4) is bonded to one O(1), one O(11), one O(12), and one O(4) 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 20-44°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(3) atom. In the third O site, O(3) is bonded in a 4-coordinate 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(2), one Ti(1), and one P(4) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(1), 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(3), one Ti(2), and one P(1) atom. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Ti(1), and one P(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Ti(2), and one P(3) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Li(4), one Ti(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(4), one Ti(2), and one P(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(4), one Ti(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(4), one Ti(2), and one P(4) atom. is represented by the CIF file [CIF]
data_Li3Ti2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.619
_cell_length_b   8.619
_cell_length_c   8.595
_cell_angle_alpha   62.509
_cell_angle_beta   62.509
_cell_angle_gamma   62.498
_symmetry_Int_Tables_number   1
_cell_volume   476.657
_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  0.495  0.004  0.223  1.0
  Li  Li1  1  0.347  0.653  0.500  1.0
  Li  Li2  1  0.996  0.505  0.777  1.0
  Li  Li3  1  0.659  0.341  0.000  1.0
  Li  Li4  1  0.249  0.161  0.589  1.0
  Li  Li5  1  0.839  0.751  0.411  1.0
  Ti  Ti6  1  0.354  0.862  0.104  1.0
  Ti  Ti7  1  0.138  0.646  0.896  1.0
  Ti  Ti8  1  0.851  0.352  0.603  1.0
  Ti  Ti9  1  0.648  0.149  0.397  1.0
  P  P10  1  0.749  0.553  0.198  1.0
  P  P11  1  0.447  0.251  0.802  1.0
  P  P12  1  0.050  0.950  0.500  1.0
  P  P13  1  0.956  0.044  0.000  1.0
  P  P14  1  0.540  0.750  0.704  1.0
  P  P15  1  0.250  0.460  0.296  1.0
  O  O16  1  0.202  0.503  0.127  1.0
  O  O17  1  0.992  0.884  0.942  1.0
  O  O18  1  0.582  0.734  0.198  1.0
  O  O19  1  0.382  0.699  0.721  1.0
  O  O20  1  0.905  0.573  0.011  1.0
  O  O21  1  0.692  0.391  0.232  1.0
  O  O22  1  0.427  0.095  0.989  1.0
  O  O23  1  0.266  0.418  0.802  1.0
  O  O24  1  0.072  0.758  0.654  1.0
  O  O25  1  0.116  0.008  0.058  1.0
  O  O26  1  0.764  0.067  0.157  1.0
  O  O27  1  0.497  0.798  0.873  1.0
  O  O28  1  0.484  0.190  0.641  1.0
  O  O29  1  0.242  0.928  0.346  1.0
  O  O30  1  0.891  0.983  0.439  1.0
  O  O31  1  0.933  0.236  0.843  1.0
  O  O32  1  0.730  0.591  0.685  1.0
  O  O33  1  0.569  0.910  0.516  1.0
  O  O34  1  0.301  0.618  0.279  1.0
  O  O35  1  0.090  0.431  0.484  1.0
  O  O36  1  0.609  0.308  0.768  1.0
  O  O37  1  0.409  0.270  0.315  1.0
  O  O38  1  0.017  0.109  0.561  1.0
  O  O39  1  0.810  0.516  0.359  1.0
[/CIF]
.