The compound described by LiTiP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. 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,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-47°. 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,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-54°. 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 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), 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 Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent 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   8.356
_cell_length_b   7.075
_cell_length_c   9.122
_cell_angle_alpha   65.386
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   490.233
_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  0.947  0.707  0.166  1.0
  Li  Li1  1  0.447  0.293  0.334  1.0
  Li  Li2  1  0.553  0.707  0.666  1.0
  Li  Li3  1  0.053  0.293  0.834  1.0
  Ti  Ti4  1  0.572  0.764  0.111  1.0
  Ti  Ti5  1  0.072  0.236  0.389  1.0
  Ti  Ti6  1  0.928  0.764  0.611  1.0
  Ti  Ti7  1  0.428  0.236  0.889  1.0
  P  P8  1  0.730  0.464  0.467  1.0
  P  P9  1  0.230  0.536  0.033  1.0
  P  P10  1  0.738  0.059  0.756  1.0
  P  P11  1  0.238  0.941  0.744  1.0
  P  P12  1  0.762  0.059  0.256  1.0
  P  P13  1  0.262  0.941  0.244  1.0
  P  P14  1  0.770  0.464  0.967  1.0
  P  P15  1  0.270  0.536  0.533  1.0
  O  O16  1  0.597  0.523  0.342  1.0
  O  O17  1  0.893  0.421  0.404  1.0
  O  O18  1  0.752  0.619  0.044  1.0
  O  O19  1  0.252  0.381  0.456  1.0
  O  O20  1  0.393  0.579  0.096  1.0
  O  O21  1  0.665  0.252  0.604  1.0
  O  O22  1  0.097  0.477  0.158  1.0
  O  O23  1  0.248  0.115  0.804  1.0
  O  O24  1  0.890  0.115  0.814  1.0
  O  O25  1  0.597  0.013  0.882  1.0
  O  O26  1  0.835  0.252  0.104  1.0
  O  O27  1  0.097  0.987  0.618  1.0
  O  O28  1  0.252  0.115  0.304  1.0
  O  O29  1  0.610  0.115  0.314  1.0
  O  O30  1  0.390  0.885  0.686  1.0
  O  O31  1  0.748  0.885  0.696  1.0
  O  O32  1  0.903  0.013  0.382  1.0
  O  O33  1  0.165  0.748  0.896  1.0
  O  O34  1  0.403  0.987  0.118  1.0
  O  O35  1  0.110  0.885  0.186  1.0
  O  O36  1  0.752  0.885  0.196  1.0
  O  O37  1  0.903  0.523  0.842  1.0
  O  O38  1  0.335  0.748  0.396  1.0
  O  O39  1  0.607  0.421  0.904  1.0
  O  O40  1  0.748  0.619  0.544  1.0
  O  O41  1  0.248  0.381  0.956  1.0
  O  O42  1  0.107  0.579  0.596  1.0
  O  O43  1  0.403  0.477  0.658  1.0
[/CIF]
.
The compound described by LiTiP2O7 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form distorted LiO5 trigonal bipyramids that share corners with two equivalent P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and edges with two equivalent Ti(1)O6 octahedra. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(5), and two equivalent O(7) atoms to form TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Ti(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. 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,  a cornercorner with one P(2)O4 tetrahedra, and corners with three equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 26-47°. 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,  a cornercorner with one P(1)O4 tetrahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 45-54°. 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 3-coordinate geometry to one Li(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), 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 Li(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent 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   8.356
_cell_length_b   7.075
_cell_length_c   9.122
_cell_angle_alpha   65.386
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   490.233
_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  0.947  0.707  0.166  1.0
  Li  Li1  1  0.447  0.293  0.334  1.0
  Li  Li2  1  0.553  0.707  0.666  1.0
  Li  Li3  1  0.053  0.293  0.834  1.0
  Ti  Ti4  1  0.572  0.764  0.111  1.0
  Ti  Ti5  1  0.072  0.236  0.389  1.0
  Ti  Ti6  1  0.928  0.764  0.611  1.0
  Ti  Ti7  1  0.428  0.236  0.889  1.0
  P  P8  1  0.730  0.464  0.467  1.0
  P  P9  1  0.230  0.536  0.033  1.0
  P  P10  1  0.738  0.059  0.756  1.0
  P  P11  1  0.238  0.941  0.744  1.0
  P  P12  1  0.762  0.059  0.256  1.0
  P  P13  1  0.262  0.941  0.244  1.0
  P  P14  1  0.770  0.464  0.967  1.0
  P  P15  1  0.270  0.536  0.533  1.0
  O  O16  1  0.597  0.523  0.342  1.0
  O  O17  1  0.893  0.421  0.404  1.0
  O  O18  1  0.752  0.619  0.044  1.0
  O  O19  1  0.252  0.381  0.456  1.0
  O  O20  1  0.393  0.579  0.096  1.0
  O  O21  1  0.665  0.252  0.604  1.0
  O  O22  1  0.097  0.477  0.158  1.0
  O  O23  1  0.248  0.115  0.804  1.0
  O  O24  1  0.890  0.115  0.814  1.0
  O  O25  1  0.597  0.013  0.882  1.0
  O  O26  1  0.835  0.252  0.104  1.0
  O  O27  1  0.097  0.987  0.618  1.0
  O  O28  1  0.252  0.115  0.304  1.0
  O  O29  1  0.610  0.115  0.314  1.0
  O  O30  1  0.390  0.885  0.686  1.0
  O  O31  1  0.748  0.885  0.696  1.0
  O  O32  1  0.903  0.013  0.382  1.0
  O  O33  1  0.165  0.748  0.896  1.0
  O  O34  1  0.403  0.987  0.118  1.0
  O  O35  1  0.110  0.885  0.186  1.0
  O  O36  1  0.752  0.885  0.196  1.0
  O  O37  1  0.903  0.523  0.842  1.0
  O  O38  1  0.335  0.748  0.396  1.0
  O  O39  1  0.607  0.421  0.904  1.0
  O  O40  1  0.748  0.619  0.544  1.0
  O  O41  1  0.248  0.381  0.956  1.0
  O  O42  1  0.107  0.579  0.596  1.0
  O  O43  1  0.403  0.477  0.658  1.0
[/CIF]
.