The crystal structure described by LiTi(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a distorted water-like geometry to one O(3) and one O(4) atom. Ti(1) is bonded to one O(10), one O(11), one O(12), one O(2), one O(5), and one O(7) atom to form distorted 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, 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(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-21°. In the third P site, P(3) is bonded to one O(11), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Ti(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(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(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ti(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(4) atom. is represented by the CIF file [CIF]
data_LiTi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.441
_cell_length_b   7.327
_cell_length_c   7.720
_cell_angle_alpha   85.562
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.018
_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  0.696  0.748  0.868  1.0
  Li  Li1  1  0.196  0.252  0.132  1.0
  Ti  Ti2  1  0.504  0.753  0.318  1.0
  Ti  Ti3  1  0.004  0.247  0.682  1.0
  P  P4  1  0.281  0.922  0.967  1.0
  P  P5  1  0.884  0.929  0.380  1.0
  P  P6  1  0.068  0.644  0.810  1.0
  P  P7  1  0.131  0.627  0.444  1.0
  P  P8  1  0.631  0.373  0.556  1.0
  P  P9  1  0.568  0.356  0.190  1.0
  P  P10  1  0.384  0.071  0.620  1.0
  P  P11  1  0.781  0.078  0.033  1.0
  O  O12  1  0.398  0.938  0.799  1.0
  O  O13  1  0.431  0.957  0.476  1.0
  O  O14  1  0.907  0.724  0.806  1.0
  O  O15  1  0.675  0.916  0.039  1.0
  O  O16  1  0.728  0.831  0.390  1.0
  O  O17  1  0.184  0.735  0.944  1.0
  O  O18  1  0.380  0.883  0.126  1.0
  O  O19  1  0.022  0.784  0.344  1.0
  O  O20  1  0.161  0.705  0.631  1.0
  O  O21  1  0.285  0.627  0.349  1.0
  O  O22  1  0.085  0.438  0.849  1.0
  O  O23  1  0.545  0.552  0.535  1.0
  O  O24  1  0.045  0.448  0.465  1.0
  O  O25  1  0.585  0.562  0.151  1.0
  O  O26  1  0.785  0.373  0.651  1.0
  O  O27  1  0.661  0.295  0.369  1.0
  O  O28  1  0.522  0.216  0.656  1.0
  O  O29  1  0.880  0.117  0.874  1.0
  O  O30  1  0.684  0.265  0.056  1.0
  O  O31  1  0.228  0.169  0.610  1.0
  O  O32  1  0.175  0.084  0.961  1.0
  O  O33  1  0.407  0.276  0.194  1.0
  O  O34  1  0.931  0.043  0.524  1.0
  O  O35  1  0.898  0.062  0.201  1.0
[/CIF]
.
The crystal structure described by LiTi(PO3)4 crystallizes in the monoclinic P2_1 space group. Li(1) is bonded in a distorted water-like geometry to one O(3) and one O(4) atom. Ti(1) is bonded to one O(10), one O(11), one O(12), one O(2), one O(5), and one O(7) atom to form distorted 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, 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(1), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. In the second P site, P(2) is bonded to one O(1), one O(2), one O(5), and one O(8) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-21°. In the third P site, P(3) is bonded to one O(11), one O(3), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Ti(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, and  a cornercorner with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. In the fourth P site, P(4) is bonded to one O(10), one O(12), one O(8), and one O(9) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, and  a cornercorner with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-46°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Ti(1) and one P(2) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Li(1) and one P(3) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Li(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(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one P(1) and one P(3) atom. In the seventh O site, O(7) is bonded in a distorted linear geometry to one Ti(1) and one P(1) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one P(2) and one P(4) atom. In the ninth O site, O(9) is bonded in a bent 120 degrees geometry to one P(3) and one P(4) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(4) atom. In the eleventh O site, O(11) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(3) atom. In the twelfth O site, O(12) is bonded in a distorted bent 120 degrees geometry to one Ti(1) and one P(4) atom. is represented by the CIF file [CIF]
data_LiTi(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.441
_cell_length_b   7.327
_cell_length_c   7.720
_cell_angle_alpha   85.562
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.018
_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  0.696  0.748  0.868  1.0
  Li  Li1  1  0.196  0.252  0.132  1.0
  Ti  Ti2  1  0.504  0.753  0.318  1.0
  Ti  Ti3  1  0.004  0.247  0.682  1.0
  P  P4  1  0.281  0.922  0.967  1.0
  P  P5  1  0.884  0.929  0.380  1.0
  P  P6  1  0.068  0.644  0.810  1.0
  P  P7  1  0.131  0.627  0.444  1.0
  P  P8  1  0.631  0.373  0.556  1.0
  P  P9  1  0.568  0.356  0.190  1.0
  P  P10  1  0.384  0.071  0.620  1.0
  P  P11  1  0.781  0.078  0.033  1.0
  O  O12  1  0.398  0.938  0.799  1.0
  O  O13  1  0.431  0.957  0.476  1.0
  O  O14  1  0.907  0.724  0.806  1.0
  O  O15  1  0.675  0.916  0.039  1.0
  O  O16  1  0.728  0.831  0.390  1.0
  O  O17  1  0.184  0.735  0.944  1.0
  O  O18  1  0.380  0.883  0.126  1.0
  O  O19  1  0.022  0.784  0.344  1.0
  O  O20  1  0.161  0.705  0.631  1.0
  O  O21  1  0.285  0.627  0.349  1.0
  O  O22  1  0.085  0.438  0.849  1.0
  O  O23  1  0.545  0.552  0.535  1.0
  O  O24  1  0.045  0.448  0.465  1.0
  O  O25  1  0.585  0.562  0.151  1.0
  O  O26  1  0.785  0.373  0.651  1.0
  O  O27  1  0.661  0.295  0.369  1.0
  O  O28  1  0.522  0.216  0.656  1.0
  O  O29  1  0.880  0.117  0.874  1.0
  O  O30  1  0.684  0.265  0.056  1.0
  O  O31  1  0.228  0.169  0.610  1.0
  O  O32  1  0.175  0.084  0.961  1.0
  O  O33  1  0.407  0.276  0.194  1.0
  O  O34  1  0.931  0.043  0.524  1.0
  O  O35  1  0.898  0.062  0.201  1.0
[/CIF]
.