The material described by Li3Ti3(PO4)4 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 1-coordinate geometry to one O(1) and one O(3) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-60°. In the second Ti site, Ti(2) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-60°. 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  a cornercorner with one Ti(2)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), and one P(1) atom to form distorted corner-sharing OLi2TiP tetrahedra. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ti(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ti(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Ti3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.175
_cell_length_b   10.175
_cell_length_c   10.714
_cell_angle_alpha   88.748
_cell_angle_beta   88.748
_cell_angle_gamma   36.995
_symmetry_Int_Tables_number   1
_cell_volume   667.210
_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  0.792  0.071  0.471  1.0
  Li  Li1  1  0.071  0.792  0.971  1.0
  Li  Li2  1  0.929  0.208  0.029  1.0
  Li  Li3  1  0.208  0.929  0.529  1.0
  Li  Li4  1  0.409  0.591  0.250  1.0
  Li  Li5  1  0.591  0.409  0.750  1.0
  Ti  Ti6  1  0.366  0.325  0.248  1.0
  Ti  Ti7  1  0.325  0.366  0.748  1.0
  Ti  Ti8  1  0.500  0.000  0.000  1.0
  Ti  Ti9  1  0.000  0.500  0.500  1.0
  Ti  Ti10  1  0.675  0.634  0.252  1.0
  Ti  Ti11  1  0.634  0.675  0.752  1.0
  P  P12  1  0.256  0.584  0.492  1.0
  P  P13  1  0.584  0.256  0.992  1.0
  P  P14  1  0.819  0.783  0.244  1.0
  P  P15  1  0.783  0.819  0.744  1.0
  P  P16  1  0.217  0.181  0.256  1.0
  P  P17  1  0.181  0.217  0.756  1.0
  P  P18  1  0.416  0.744  0.008  1.0
  P  P19  1  0.744  0.416  0.508  1.0
  O  O20  1  0.184  0.780  0.462  1.0
  O  O21  1  0.780  0.184  0.962  1.0
  O  O22  1  0.470  0.376  0.120  1.0
  O  O23  1  0.421  0.407  0.387  1.0
  O  O24  1  0.376  0.470  0.620  1.0
  O  O25  1  0.407  0.421  0.887  1.0
  O  O26  1  0.052  0.656  0.493  1.0
  O  O27  1  0.054  0.637  0.212  1.0
  O  O28  1  0.656  0.052  0.993  1.0
  O  O29  1  0.679  0.013  0.277  1.0
  O  O30  1  0.637  0.054  0.712  1.0
  O  O31  1  0.013  0.679  0.777  1.0
  O  O32  1  0.229  0.277  0.362  1.0
  O  O33  1  0.309  0.200  0.147  1.0
  O  O34  1  0.277  0.229  0.862  1.0
  O  O35  1  0.200  0.309  0.647  1.0
  O  O36  1  0.800  0.691  0.353  1.0
  O  O37  1  0.723  0.771  0.138  1.0
  O  O38  1  0.691  0.800  0.853  1.0
  O  O39  1  0.771  0.723  0.638  1.0
  O  O40  1  0.987  0.321  0.223  1.0
  O  O41  1  0.363  0.946  0.288  1.0
  O  O42  1  0.321  0.987  0.723  1.0
  O  O43  1  0.344  0.948  0.007  1.0
  O  O44  1  0.946  0.363  0.788  1.0
  O  O45  1  0.948  0.344  0.507  1.0
  O  O46  1  0.593  0.579  0.113  1.0
  O  O47  1  0.624  0.530  0.380  1.0
  O  O48  1  0.579  0.593  0.613  1.0
  O  O49  1  0.530  0.624  0.880  1.0
  O  O50  1  0.220  0.816  0.038  1.0
  O  O51  1  0.816  0.220  0.538  1.0
[/CIF]
.
The material described by Li3Ti3(PO4)4 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 1-coordinate geometry to one O(1) and one O(3) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-60°. In the second Ti site, Ti(2) is bonded to two equivalent O(4), two equivalent O(7), and two equivalent O(8) atoms to form TiO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with four equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-60°. 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  a cornercorner with one Ti(2)O6 octahedra and corners with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-53°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent Ti(2)O6 octahedra, and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ti(1), and one P(1) atom to form distorted corner-sharing OLi2TiP tetrahedra. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Ti(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Ti(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(1), one Ti(2), and one P(2) atom. is represented by the CIF file [CIF]
data_Li3Ti3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.175
_cell_length_b   10.175
_cell_length_c   10.714
_cell_angle_alpha   88.748
_cell_angle_beta   88.748
_cell_angle_gamma   36.995
_symmetry_Int_Tables_number   1
_cell_volume   667.210
_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  0.792  0.071  0.471  1.0
  Li  Li1  1  0.071  0.792  0.971  1.0
  Li  Li2  1  0.929  0.208  0.029  1.0
  Li  Li3  1  0.208  0.929  0.529  1.0
  Li  Li4  1  0.409  0.591  0.250  1.0
  Li  Li5  1  0.591  0.409  0.750  1.0
  Ti  Ti6  1  0.366  0.325  0.248  1.0
  Ti  Ti7  1  0.325  0.366  0.748  1.0
  Ti  Ti8  1  0.500  0.000  0.000  1.0
  Ti  Ti9  1  0.000  0.500  0.500  1.0
  Ti  Ti10  1  0.675  0.634  0.252  1.0
  Ti  Ti11  1  0.634  0.675  0.752  1.0
  P  P12  1  0.256  0.584  0.492  1.0
  P  P13  1  0.584  0.256  0.992  1.0
  P  P14  1  0.819  0.783  0.244  1.0
  P  P15  1  0.783  0.819  0.744  1.0
  P  P16  1  0.217  0.181  0.256  1.0
  P  P17  1  0.181  0.217  0.756  1.0
  P  P18  1  0.416  0.744  0.008  1.0
  P  P19  1  0.744  0.416  0.508  1.0
  O  O20  1  0.184  0.780  0.462  1.0
  O  O21  1  0.780  0.184  0.962  1.0
  O  O22  1  0.470  0.376  0.120  1.0
  O  O23  1  0.421  0.407  0.387  1.0
  O  O24  1  0.376  0.470  0.620  1.0
  O  O25  1  0.407  0.421  0.887  1.0
  O  O26  1  0.052  0.656  0.493  1.0
  O  O27  1  0.054  0.637  0.212  1.0
  O  O28  1  0.656  0.052  0.993  1.0
  O  O29  1  0.679  0.013  0.277  1.0
  O  O30  1  0.637  0.054  0.712  1.0
  O  O31  1  0.013  0.679  0.777  1.0
  O  O32  1  0.229  0.277  0.362  1.0
  O  O33  1  0.309  0.200  0.147  1.0
  O  O34  1  0.277  0.229  0.862  1.0
  O  O35  1  0.200  0.309  0.647  1.0
  O  O36  1  0.800  0.691  0.353  1.0
  O  O37  1  0.723  0.771  0.138  1.0
  O  O38  1  0.691  0.800  0.853  1.0
  O  O39  1  0.771  0.723  0.638  1.0
  O  O40  1  0.987  0.321  0.223  1.0
  O  O41  1  0.363  0.946  0.288  1.0
  O  O42  1  0.321  0.987  0.723  1.0
  O  O43  1  0.344  0.948  0.007  1.0
  O  O44  1  0.946  0.363  0.788  1.0
  O  O45  1  0.948  0.344  0.507  1.0
  O  O46  1  0.593  0.579  0.113  1.0
  O  O47  1  0.624  0.530  0.380  1.0
  O  O48  1  0.579  0.593  0.613  1.0
  O  O49  1  0.530  0.624  0.880  1.0
  O  O50  1  0.220  0.816  0.038  1.0
  O  O51  1  0.816  0.220  0.538  1.0
[/CIF]
.