The structure described by LiTi2(PO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. There are two 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(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiTi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.612
_cell_length_b   8.612
_cell_length_c   8.612
_cell_angle_alpha   60.083
_cell_angle_beta   60.083
_cell_angle_gamma   60.083
_symmetry_Int_Tables_number   1
_cell_volume   452.485
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.141  0.141  0.141  1.0
  Ti  Ti3  1  0.641  0.641  0.641  1.0
  Ti  Ti4  1  0.859  0.859  0.859  1.0
  Ti  Ti5  1  0.359  0.359  0.359  1.0
  P  P6  1  0.541  0.250  0.959  1.0
  P  P7  1  0.750  0.041  0.459  1.0
  P  P8  1  0.459  0.750  0.041  1.0
  P  P9  1  0.041  0.459  0.750  1.0
  P  P10  1  0.250  0.959  0.541  1.0
  P  P11  1  0.959  0.541  0.250  1.0
  O  O12  1  0.002  0.376  0.193  1.0
  O  O13  1  0.416  0.769  0.557  1.0
  O  O14  1  0.557  0.416  0.769  1.0
  O  O15  1  0.769  0.557  0.416  1.0
  O  O16  1  0.084  0.943  0.731  1.0
  O  O17  1  0.731  0.084  0.943  1.0
  O  O18  1  0.943  0.731  0.084  1.0
  O  O19  1  0.584  0.231  0.443  1.0
  O  O20  1  0.443  0.584  0.231  1.0
  O  O21  1  0.231  0.443  0.584  1.0
  O  O22  1  0.998  0.624  0.807  1.0
  O  O23  1  0.376  0.193  0.002  1.0
  O  O24  1  0.193  0.002  0.376  1.0
  O  O25  1  0.124  0.498  0.307  1.0
  O  O26  1  0.498  0.307  0.124  1.0
  O  O27  1  0.307  0.124  0.498  1.0
  O  O28  1  0.624  0.807  0.998  1.0
  O  O29  1  0.269  0.916  0.057  1.0
  O  O30  1  0.807  0.998  0.624  1.0
  O  O31  1  0.876  0.502  0.693  1.0
  O  O32  1  0.502  0.693  0.876  1.0
  O  O33  1  0.693  0.876  0.502  1.0
  O  O34  1  0.057  0.269  0.916  1.0
  O  O35  1  0.916  0.057  0.269  1.0
[/CIF]
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The structure described by LiTi2(PO4)3 crystallizes in the trigonal R-3c space group. Li(1) is bonded in a 6-coordinate geometry to six equivalent O(2) atoms. Ti(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. P(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form PO4 tetrahedra that share corners with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 22-42°. There are two 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(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. is represented by the CIF file [CIF]
data_LiTi2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.612
_cell_length_b   8.612
_cell_length_c   8.612
_cell_angle_alpha   60.083
_cell_angle_beta   60.083
_cell_angle_gamma   60.083
_symmetry_Int_Tables_number   1
_cell_volume   452.485
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Ti  Ti2  1  0.141  0.141  0.141  1.0
  Ti  Ti3  1  0.641  0.641  0.641  1.0
  Ti  Ti4  1  0.859  0.859  0.859  1.0
  Ti  Ti5  1  0.359  0.359  0.359  1.0
  P  P6  1  0.541  0.250  0.959  1.0
  P  P7  1  0.750  0.041  0.459  1.0
  P  P8  1  0.459  0.750  0.041  1.0
  P  P9  1  0.041  0.459  0.750  1.0
  P  P10  1  0.250  0.959  0.541  1.0
  P  P11  1  0.959  0.541  0.250  1.0
  O  O12  1  0.002  0.376  0.193  1.0
  O  O13  1  0.416  0.769  0.557  1.0
  O  O14  1  0.557  0.416  0.769  1.0
  O  O15  1  0.769  0.557  0.416  1.0
  O  O16  1  0.084  0.943  0.731  1.0
  O  O17  1  0.731  0.084  0.943  1.0
  O  O18  1  0.943  0.731  0.084  1.0
  O  O19  1  0.584  0.231  0.443  1.0
  O  O20  1  0.443  0.584  0.231  1.0
  O  O21  1  0.231  0.443  0.584  1.0
  O  O22  1  0.998  0.624  0.807  1.0
  O  O23  1  0.376  0.193  0.002  1.0
  O  O24  1  0.193  0.002  0.376  1.0
  O  O25  1  0.124  0.498  0.307  1.0
  O  O26  1  0.498  0.307  0.124  1.0
  O  O27  1  0.307  0.124  0.498  1.0
  O  O28  1  0.624  0.807  0.998  1.0
  O  O29  1  0.269  0.916  0.057  1.0
  O  O30  1  0.807  0.998  0.624  1.0
  O  O31  1  0.876  0.502  0.693  1.0
  O  O32  1  0.502  0.693  0.876  1.0
  O  O33  1  0.693  0.876  0.502  1.0
  O  O34  1  0.057  0.269  0.916  1.0
  O  O35  1  0.916  0.057  0.269  1.0
[/CIF]
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