The material described by Li3Ti3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(15), one O(4), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one Ti(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(16), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one P(4)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(13), one O(15), one O(3), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Ti(3)O5 trigonal bipyramid. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(16), one O(2), one O(5), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the third Ti site, Ti(3) is bonded to one O(1), one O(14), one O(3), one O(4), and one O(8) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are four 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(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Ti(3)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-50°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Ti(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-52°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-49°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(13), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-51°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Ti(1), one Ti(3), and one P(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Ti(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(2), one Ti(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(3), one Ti(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(3), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(2), and one P(4) atom. is represented by the CIF file [CIF]
data_Li3Ti3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.080
_cell_length_b   7.726
_cell_length_c   10.257
_cell_angle_alpha   85.169
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   638.031
_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  0.630  0.158  0.169  1.0
  Li  Li1  1  0.130  0.842  0.831  1.0
  Li  Li2  1  0.858  0.639  0.421  1.0
  Li  Li3  1  0.868  0.650  0.922  1.0
  Li  Li4  1  0.358  0.361  0.579  1.0
  Li  Li5  1  0.368  0.350  0.078  1.0
  Ti  Ti6  1  0.005  0.259  0.630  1.0
  Ti  Ti7  1  0.997  0.262  0.123  1.0
  Ti  Ti8  1  0.649  0.149  0.675  1.0
  Ti  Ti9  1  0.149  0.851  0.325  1.0
  Ti  Ti10  1  0.505  0.741  0.370  1.0
  Ti  Ti11  1  0.497  0.738  0.877  1.0
  P  P12  1  0.802  0.047  0.389  1.0
  P  P13  1  0.813  0.046  0.902  1.0
  P  P14  1  0.302  0.953  0.611  1.0
  P  P15  1  0.313  0.954  0.098  1.0
  P  P16  1  0.696  0.552  0.645  1.0
  P  P17  1  0.690  0.547  0.143  1.0
  P  P18  1  0.190  0.453  0.857  1.0
  P  P19  1  0.196  0.448  0.355  1.0
  O  O20  1  0.858  0.191  0.788  1.0
  O  O21  1  0.861  0.191  0.287  1.0
  O  O22  1  0.803  0.124  0.527  1.0
  O  O23  1  0.426  0.107  0.601  1.0
  O  O24  1  0.807  0.134  0.031  1.0
  O  O25  1  0.427  0.106  0.095  1.0
  O  O26  1  0.128  0.014  0.648  1.0
  O  O27  1  0.633  0.997  0.848  1.0
  O  O28  1  0.133  0.003  0.152  1.0
  O  O29  1  0.628  0.986  0.352  1.0
  O  O30  1  0.926  0.893  0.399  1.0
  O  O31  1  0.303  0.876  0.473  1.0
  O  O32  1  0.927  0.894  0.905  1.0
  O  O33  1  0.361  0.809  0.713  1.0
  O  O34  1  0.307  0.866  0.969  1.0
  O  O35  1  0.358  0.809  0.212  1.0
  O  O36  1  0.639  0.687  0.535  1.0
  O  O37  1  0.691  0.631  0.778  1.0
  O  O38  1  0.636  0.690  0.032  1.0
  O  O39  1  0.073  0.604  0.847  1.0
  O  O40  1  0.693  0.635  0.275  1.0
  O  O41  1  0.077  0.609  0.349  1.0
  O  O42  1  0.371  0.510  0.396  1.0
  O  O43  1  0.871  0.490  0.604  1.0
  O  O44  1  0.369  0.507  0.896  1.0
  O  O45  1  0.869  0.493  0.104  1.0
  O  O46  1  0.577  0.391  0.651  1.0
  O  O47  1  0.193  0.365  0.725  1.0
  O  O48  1  0.573  0.396  0.153  1.0
  O  O49  1  0.191  0.369  0.222  1.0
  O  O50  1  0.139  0.313  0.465  1.0
  O  O51  1  0.136  0.310  0.968  1.0
[/CIF]
.
The material described by Li3Ti3(PO4)4 crystallizes in the monoclinic P2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(12), one O(2), one O(5), one O(6), and one O(7) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one P(1)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. In the second Li site, Li(2) is bonded to one O(13), one O(14), one O(15), one O(4), and one O(9) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one P(3)O4 tetrahedra, and  an edgeedge with one Ti(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. In the third Li site, Li(3) is bonded to one O(10), one O(11), one O(12), one O(16), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  an edgeedge with one Ti(2)O6 octahedra,  an edgeedge with one P(4)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 59°. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(13), one O(15), one O(3), one O(7), and one O(9) atom to form TiO6 octahedra that share  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Li(2)O5 trigonal bipyramid, and  an edgeedge with one Ti(3)O5 trigonal bipyramid. In the second Ti site, Ti(2) is bonded to one O(10), one O(11), one O(16), one O(2), one O(5), and one O(8) atom to form TiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid,  an edgeedge with one Li(1)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the third Ti site, Ti(3) is bonded to one O(1), one O(14), one O(3), one O(4), and one O(8) atom to form TiO5 trigonal bipyramids that share  a cornercorner with one Ti(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra,  an edgeedge with one P(2)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are four 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(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Ti(3)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 31-50°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and  an edgeedge with one Ti(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 34-52°. In the third P site, P(3) is bonded to one O(10), one O(14), one O(15), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(2)O6 octahedra, corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid,  a cornercorner with one Ti(3)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 32-49°. In the fourth P site, P(4) is bonded to one O(11), one O(12), one O(13), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid,  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Li(3)O5 trigonal bipyramid, and  an edgeedge with one Li(3)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 35-51°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a T-shaped geometry to one Ti(1), one Ti(3), and one P(2) atom. In the second O site, O(2) is bonded in a T-shaped geometry to one Li(1), one Ti(2), and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(3), and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(2), and one P(2) atom. In the sixth O site, O(6) is bonded in a distorted T-shaped geometry to one Li(1), one Li(3), and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(2), one Ti(3), and one P(2) atom. In the ninth O site, O(9) is bonded in a T-shaped geometry to one Li(2), one Ti(1), and one P(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(2), and one P(3) atom. In the eleventh O site, O(11) is bonded in a distorted T-shaped geometry to one Li(3), one Ti(2), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one P(4) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one P(4) atom. In the fourteenth O site, O(14) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(3), and one P(3) atom. In the fifteenth O site, O(15) is bonded in a distorted trigonal planar geometry to one Li(2), one Ti(1), and one P(3) atom. In the sixteenth O site, O(16) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(2), and one P(4) atom. is represented by the CIF file [CIF]
data_Li3Ti3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.080
_cell_length_b   7.726
_cell_length_c   10.257
_cell_angle_alpha   85.169
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   638.031
_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  0.630  0.158  0.169  1.0
  Li  Li1  1  0.130  0.842  0.831  1.0
  Li  Li2  1  0.858  0.639  0.421  1.0
  Li  Li3  1  0.868  0.650  0.922  1.0
  Li  Li4  1  0.358  0.361  0.579  1.0
  Li  Li5  1  0.368  0.350  0.078  1.0
  Ti  Ti6  1  0.005  0.259  0.630  1.0
  Ti  Ti7  1  0.997  0.262  0.123  1.0
  Ti  Ti8  1  0.649  0.149  0.675  1.0
  Ti  Ti9  1  0.149  0.851  0.325  1.0
  Ti  Ti10  1  0.505  0.741  0.370  1.0
  Ti  Ti11  1  0.497  0.738  0.877  1.0
  P  P12  1  0.802  0.047  0.389  1.0
  P  P13  1  0.813  0.046  0.902  1.0
  P  P14  1  0.302  0.953  0.611  1.0
  P  P15  1  0.313  0.954  0.098  1.0
  P  P16  1  0.696  0.552  0.645  1.0
  P  P17  1  0.690  0.547  0.143  1.0
  P  P18  1  0.190  0.453  0.857  1.0
  P  P19  1  0.196  0.448  0.355  1.0
  O  O20  1  0.858  0.191  0.788  1.0
  O  O21  1  0.861  0.191  0.287  1.0
  O  O22  1  0.803  0.124  0.527  1.0
  O  O23  1  0.426  0.107  0.601  1.0
  O  O24  1  0.807  0.134  0.031  1.0
  O  O25  1  0.427  0.106  0.095  1.0
  O  O26  1  0.128  0.014  0.648  1.0
  O  O27  1  0.633  0.997  0.848  1.0
  O  O28  1  0.133  0.003  0.152  1.0
  O  O29  1  0.628  0.986  0.352  1.0
  O  O30  1  0.926  0.893  0.399  1.0
  O  O31  1  0.303  0.876  0.473  1.0
  O  O32  1  0.927  0.894  0.905  1.0
  O  O33  1  0.361  0.809  0.713  1.0
  O  O34  1  0.307  0.866  0.969  1.0
  O  O35  1  0.358  0.809  0.212  1.0
  O  O36  1  0.639  0.687  0.535  1.0
  O  O37  1  0.691  0.631  0.778  1.0
  O  O38  1  0.636  0.690  0.032  1.0
  O  O39  1  0.073  0.604  0.847  1.0
  O  O40  1  0.693  0.635  0.275  1.0
  O  O41  1  0.077  0.609  0.349  1.0
  O  O42  1  0.371  0.510  0.396  1.0
  O  O43  1  0.871  0.490  0.604  1.0
  O  O44  1  0.369  0.507  0.896  1.0
  O  O45  1  0.869  0.493  0.104  1.0
  O  O46  1  0.577  0.391  0.651  1.0
  O  O47  1  0.193  0.365  0.725  1.0
  O  O48  1  0.573  0.396  0.153  1.0
  O  O49  1  0.191  0.369  0.222  1.0
  O  O50  1  0.139  0.313  0.465  1.0
  O  O51  1  0.136  0.310  0.968  1.0
[/CIF]
.