The crystal structure described by LiTiP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(7) atom. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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 three equivalent Ti(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-66°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-61°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) 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 distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. is represented by the CIF file [CIF]
data_LiTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.368
_cell_length_b   7.074
_cell_length_c   8.067
_cell_angle_alpha   66.997
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   544.563
_cell_formula_units_Z   4
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  0.835  0.638  0.925  1.0
  Li  Li1  1  0.665  0.638  0.425  1.0
  Li  Li2  1  0.335  0.362  0.575  1.0
  Li  Li3  1  0.165  0.362  0.075  1.0
  Ti  Ti4  1  0.392  0.728  0.748  1.0
  Ti  Ti5  1  0.108  0.728  0.248  1.0
  Ti  Ti6  1  0.892  0.272  0.752  1.0
  Ti  Ti7  1  0.608  0.272  0.252  1.0
  P  P8  1  0.152  0.978  0.792  1.0
  P  P9  1  0.348  0.978  0.292  1.0
  P  P10  1  0.092  0.636  0.696  1.0
  P  P11  1  0.408  0.636  0.196  1.0
  P  P12  1  0.592  0.364  0.804  1.0
  P  P13  1  0.908  0.364  0.304  1.0
  P  P14  1  0.652  0.022  0.708  1.0
  P  P15  1  0.848  0.022  0.208  1.0
  O  O16  1  0.293  0.012  0.731  1.0
  O  O17  1  0.134  0.827  0.988  1.0
  O  O18  1  0.580  0.822  0.747  1.0
  O  O19  1  0.079  0.873  0.670  1.0
  O  O20  1  0.207  0.012  0.231  1.0
  O  O21  1  0.366  0.827  0.488  1.0
  O  O22  1  0.396  0.633  0.009  1.0
  O  O23  1  0.920  0.822  0.247  1.0
  O  O24  1  0.421  0.873  0.170  1.0
  O  O25  1  0.213  0.547  0.810  1.0
  O  O26  1  0.104  0.633  0.509  1.0
  O  O27  1  0.467  0.467  0.710  1.0
  O  O28  1  0.967  0.533  0.790  1.0
  O  O29  1  0.287  0.547  0.310  1.0
  O  O30  1  0.713  0.453  0.690  1.0
  O  O31  1  0.033  0.467  0.210  1.0
  O  O32  1  0.533  0.533  0.290  1.0
  O  O33  1  0.896  0.367  0.491  1.0
  O  O34  1  0.787  0.453  0.190  1.0
  O  O35  1  0.579  0.127  0.830  1.0
  O  O36  1  0.080  0.178  0.753  1.0
  O  O37  1  0.604  0.367  0.991  1.0
  O  O38  1  0.634  0.173  0.512  1.0
  O  O39  1  0.793  0.988  0.769  1.0
  O  O40  1  0.921  0.127  0.330  1.0
  O  O41  1  0.420  0.178  0.253  1.0
  O  O42  1  0.866  0.173  0.012  1.0
  O  O43  1  0.707  0.988  0.269  1.0
[/CIF]
.
The crystal structure described by LiTiP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(6), and one O(7) atom. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), one O(6), and one O(7) atom to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra and corners with three equivalent P(2)O4 tetrahedra. 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 three equivalent Ti(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-66°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 20-61°. There are seven inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) 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 distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. is represented by the CIF file [CIF]
data_LiTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.368
_cell_length_b   7.074
_cell_length_c   8.067
_cell_angle_alpha   66.997
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   544.563
_cell_formula_units_Z   4
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  0.835  0.638  0.925  1.0
  Li  Li1  1  0.665  0.638  0.425  1.0
  Li  Li2  1  0.335  0.362  0.575  1.0
  Li  Li3  1  0.165  0.362  0.075  1.0
  Ti  Ti4  1  0.392  0.728  0.748  1.0
  Ti  Ti5  1  0.108  0.728  0.248  1.0
  Ti  Ti6  1  0.892  0.272  0.752  1.0
  Ti  Ti7  1  0.608  0.272  0.252  1.0
  P  P8  1  0.152  0.978  0.792  1.0
  P  P9  1  0.348  0.978  0.292  1.0
  P  P10  1  0.092  0.636  0.696  1.0
  P  P11  1  0.408  0.636  0.196  1.0
  P  P12  1  0.592  0.364  0.804  1.0
  P  P13  1  0.908  0.364  0.304  1.0
  P  P14  1  0.652  0.022  0.708  1.0
  P  P15  1  0.848  0.022  0.208  1.0
  O  O16  1  0.293  0.012  0.731  1.0
  O  O17  1  0.134  0.827  0.988  1.0
  O  O18  1  0.580  0.822  0.747  1.0
  O  O19  1  0.079  0.873  0.670  1.0
  O  O20  1  0.207  0.012  0.231  1.0
  O  O21  1  0.366  0.827  0.488  1.0
  O  O22  1  0.396  0.633  0.009  1.0
  O  O23  1  0.920  0.822  0.247  1.0
  O  O24  1  0.421  0.873  0.170  1.0
  O  O25  1  0.213  0.547  0.810  1.0
  O  O26  1  0.104  0.633  0.509  1.0
  O  O27  1  0.467  0.467  0.710  1.0
  O  O28  1  0.967  0.533  0.790  1.0
  O  O29  1  0.287  0.547  0.310  1.0
  O  O30  1  0.713  0.453  0.690  1.0
  O  O31  1  0.033  0.467  0.210  1.0
  O  O32  1  0.533  0.533  0.290  1.0
  O  O33  1  0.896  0.367  0.491  1.0
  O  O34  1  0.787  0.453  0.190  1.0
  O  O35  1  0.579  0.127  0.830  1.0
  O  O36  1  0.080  0.178  0.753  1.0
  O  O37  1  0.604  0.367  0.991  1.0
  O  O38  1  0.634  0.173  0.512  1.0
  O  O39  1  0.793  0.988  0.769  1.0
  O  O40  1  0.921  0.127  0.330  1.0
  O  O41  1  0.420  0.178  0.253  1.0
  O  O42  1  0.866  0.173  0.012  1.0
  O  O43  1  0.707  0.988  0.269  1.0
[/CIF]
.