The compound described by Li3Ti2(PO4)3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(5) and four equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. In the second P site, P(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ti(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ti2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.624
_cell_length_b   8.624
_cell_length_c   6.452
_cell_angle_alpha   73.993
_cell_angle_beta   73.993
_cell_angle_gamma   93.141
_symmetry_Int_Tables_number   1
_cell_volume   438.958
_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  0.997  0.003  0.750  1.0
  Li  Li1  1  0.289  0.711  0.750  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.711  0.289  0.250  1.0
  Li  Li4  1  0.003  0.997  0.250  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Ti  Ti6  1  0.948  0.612  0.623  1.0
  Ti  Ti7  1  0.612  0.948  0.123  1.0
  Ti  Ti8  1  0.388  0.052  0.877  1.0
  Ti  Ti9  1  0.052  0.388  0.377  1.0
  P  P10  1  0.662  0.859  0.617  1.0
  P  P11  1  0.859  0.662  0.117  1.0
  P  P12  1  0.711  0.289  0.750  1.0
  P  P13  1  0.289  0.711  0.250  1.0
  P  P14  1  0.141  0.338  0.883  1.0
  P  P15  1  0.338  0.141  0.383  1.0
  O  O16  1  0.985  0.659  0.894  1.0
  O  O17  1  0.846  0.835  0.582  1.0
  O  O18  1  0.608  0.947  0.807  1.0
  O  O19  1  0.659  0.985  0.394  1.0
  O  O20  1  0.835  0.846  0.082  1.0
  O  O21  1  0.947  0.608  0.307  1.0
  O  O22  1  0.544  0.703  0.689  1.0
  O  O23  1  0.737  0.466  0.760  1.0
  O  O24  1  0.703  0.544  0.189  1.0
  O  O25  1  0.825  0.262  0.534  1.0
  O  O26  1  0.738  0.175  0.966  1.0
  O  O27  1  0.466  0.737  0.260  1.0
  O  O28  1  0.534  0.263  0.740  1.0
  O  O29  1  0.262  0.825  0.034  1.0
  O  O30  1  0.175  0.738  0.466  1.0
  O  O31  1  0.297  0.456  0.811  1.0
  O  O32  1  0.263  0.534  0.240  1.0
  O  O33  1  0.456  0.297  0.311  1.0
  O  O34  1  0.053  0.392  0.693  1.0
  O  O35  1  0.165  0.154  0.918  1.0
  O  O36  1  0.341  0.015  0.606  1.0
  O  O37  1  0.392  0.053  0.193  1.0
  O  O38  1  0.154  0.165  0.418  1.0
  O  O39  1  0.015  0.341  0.106  1.0
[/CIF]
.
The compound described by Li3Ti2(PO4)3 crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to four equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent O(5) and four equivalent O(4) atoms. Ti(1) is bonded to one O(1), one O(2), one O(5), one O(6), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-56°. In the second P site, P(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent Li(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Li(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(2), one Ti(1), and one P(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ti2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.624
_cell_length_b   8.624
_cell_length_c   6.452
_cell_angle_alpha   73.993
_cell_angle_beta   73.993
_cell_angle_gamma   93.141
_symmetry_Int_Tables_number   1
_cell_volume   438.958
_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  0.997  0.003  0.750  1.0
  Li  Li1  1  0.289  0.711  0.750  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.711  0.289  0.250  1.0
  Li  Li4  1  0.003  0.997  0.250  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Ti  Ti6  1  0.948  0.612  0.623  1.0
  Ti  Ti7  1  0.612  0.948  0.123  1.0
  Ti  Ti8  1  0.388  0.052  0.877  1.0
  Ti  Ti9  1  0.052  0.388  0.377  1.0
  P  P10  1  0.662  0.859  0.617  1.0
  P  P11  1  0.859  0.662  0.117  1.0
  P  P12  1  0.711  0.289  0.750  1.0
  P  P13  1  0.289  0.711  0.250  1.0
  P  P14  1  0.141  0.338  0.883  1.0
  P  P15  1  0.338  0.141  0.383  1.0
  O  O16  1  0.985  0.659  0.894  1.0
  O  O17  1  0.846  0.835  0.582  1.0
  O  O18  1  0.608  0.947  0.807  1.0
  O  O19  1  0.659  0.985  0.394  1.0
  O  O20  1  0.835  0.846  0.082  1.0
  O  O21  1  0.947  0.608  0.307  1.0
  O  O22  1  0.544  0.703  0.689  1.0
  O  O23  1  0.737  0.466  0.760  1.0
  O  O24  1  0.703  0.544  0.189  1.0
  O  O25  1  0.825  0.262  0.534  1.0
  O  O26  1  0.738  0.175  0.966  1.0
  O  O27  1  0.466  0.737  0.260  1.0
  O  O28  1  0.534  0.263  0.740  1.0
  O  O29  1  0.262  0.825  0.034  1.0
  O  O30  1  0.175  0.738  0.466  1.0
  O  O31  1  0.297  0.456  0.811  1.0
  O  O32  1  0.263  0.534  0.240  1.0
  O  O33  1  0.456  0.297  0.311  1.0
  O  O34  1  0.053  0.392  0.693  1.0
  O  O35  1  0.165  0.154  0.918  1.0
  O  O36  1  0.341  0.015  0.606  1.0
  O  O37  1  0.392  0.053  0.193  1.0
  O  O38  1  0.154  0.165  0.418  1.0
  O  O39  1  0.015  0.341  0.106  1.0
[/CIF]
.