The compound described by LiTiP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 68°. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O5 square pyramid, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-56°. 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 distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate 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 Ti(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(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(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 card [CIF]
data_LiTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   6.377
_cell_length_c   13.437
_cell_angle_alpha   74.150
_cell_angle_beta   74.150
_cell_angle_gamma   79.750
_symmetry_Int_Tables_number   1
_cell_volume   502.519
_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  0.234  0.967  0.377  1.0
  Li  Li1  1  0.967  0.234  0.877  1.0
  Li  Li2  1  0.033  0.766  0.123  1.0
  Li  Li3  1  0.766  0.033  0.623  1.0
  Ti  Ti4  1  0.124  0.594  0.643  1.0
  Ti  Ti5  1  0.406  0.876  0.857  1.0
  Ti  Ti6  1  0.594  0.124  0.143  1.0
  Ti  Ti7  1  0.876  0.406  0.357  1.0
  P  P8  1  0.908  0.754  0.867  1.0
  P  P9  1  0.581  0.667  0.074  1.0
  P  P10  1  0.333  0.419  0.426  1.0
  P  P11  1  0.754  0.908  0.367  1.0
  P  P12  1  0.246  0.092  0.633  1.0
  P  P13  1  0.667  0.581  0.574  1.0
  P  P14  1  0.419  0.333  0.926  1.0
  P  P15  1  0.092  0.246  0.133  1.0
  O  O16  1  0.065  0.881  0.890  1.0
  O  O17  1  0.665  0.810  0.127  1.0
  O  O18  1  0.119  0.935  0.610  1.0
  O  O19  1  0.734  0.913  0.815  1.0
  O  O20  1  0.560  0.465  0.355  1.0
  O  O21  1  0.019  0.574  0.807  1.0
  O  O22  1  0.787  0.611  0.980  1.0
  O  O23  1  0.216  0.612  0.476  1.0
  O  O24  1  0.388  0.784  0.024  1.0
  O  O25  1  0.535  0.440  0.145  1.0
  O  O26  1  0.389  0.213  0.520  1.0
  O  O27  1  0.810  0.665  0.627  1.0
  O  O28  1  0.426  0.981  0.693  1.0
  O  O29  1  0.087  0.266  0.685  1.0
  O  O30  1  0.913  0.734  0.315  1.0
  O  O31  1  0.574  0.019  0.307  1.0
  O  O32  1  0.190  0.335  0.373  1.0
  O  O33  1  0.611  0.787  0.480  1.0
  O  O34  1  0.465  0.560  0.855  1.0
  O  O35  1  0.612  0.216  0.976  1.0
  O  O36  1  0.784  0.388  0.524  1.0
  O  O37  1  0.213  0.389  0.020  1.0
  O  O38  1  0.981  0.426  0.193  1.0
  O  O39  1  0.440  0.535  0.645  1.0
  O  O40  1  0.266  0.087  0.185  1.0
  O  O41  1  0.881  0.065  0.390  1.0
  O  O42  1  0.335  0.190  0.873  1.0
  O  O43  1  0.935  0.119  0.110  1.0
[/CIF]
.
The compound described by LiTiP2O7 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(7) atom to form distorted LiO5 square pyramids that share  a cornercorner with one Ti(1)O6 octahedra, 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. The corner-sharing octahedral tilt angles are 68°. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form TiO6 octahedra that share  a cornercorner with one Li(1)O5 square pyramid, corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and edges with two equivalent Li(1)O5 square pyramids. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with three equivalent Li(1)O5 square pyramids, and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-55°. In the second P site, P(2) is bonded to one O(2), one O(4), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with two equivalent Li(1)O5 square pyramids, and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-56°. 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 distorted trigonal planar geometry to one Li(1), one Ti(1), and one P(2) atom. In the third O site, O(3) is bonded in a 3-coordinate 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 Ti(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(1) atom. In the sixth O site, O(6) is bonded in a bent 120 degrees geometry to one P(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 card [CIF]
data_LiTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.377
_cell_length_b   6.377
_cell_length_c   13.437
_cell_angle_alpha   74.150
_cell_angle_beta   74.150
_cell_angle_gamma   79.750
_symmetry_Int_Tables_number   1
_cell_volume   502.519
_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  0.234  0.967  0.377  1.0
  Li  Li1  1  0.967  0.234  0.877  1.0
  Li  Li2  1  0.033  0.766  0.123  1.0
  Li  Li3  1  0.766  0.033  0.623  1.0
  Ti  Ti4  1  0.124  0.594  0.643  1.0
  Ti  Ti5  1  0.406  0.876  0.857  1.0
  Ti  Ti6  1  0.594  0.124  0.143  1.0
  Ti  Ti7  1  0.876  0.406  0.357  1.0
  P  P8  1  0.908  0.754  0.867  1.0
  P  P9  1  0.581  0.667  0.074  1.0
  P  P10  1  0.333  0.419  0.426  1.0
  P  P11  1  0.754  0.908  0.367  1.0
  P  P12  1  0.246  0.092  0.633  1.0
  P  P13  1  0.667  0.581  0.574  1.0
  P  P14  1  0.419  0.333  0.926  1.0
  P  P15  1  0.092  0.246  0.133  1.0
  O  O16  1  0.065  0.881  0.890  1.0
  O  O17  1  0.665  0.810  0.127  1.0
  O  O18  1  0.119  0.935  0.610  1.0
  O  O19  1  0.734  0.913  0.815  1.0
  O  O20  1  0.560  0.465  0.355  1.0
  O  O21  1  0.019  0.574  0.807  1.0
  O  O22  1  0.787  0.611  0.980  1.0
  O  O23  1  0.216  0.612  0.476  1.0
  O  O24  1  0.388  0.784  0.024  1.0
  O  O25  1  0.535  0.440  0.145  1.0
  O  O26  1  0.389  0.213  0.520  1.0
  O  O27  1  0.810  0.665  0.627  1.0
  O  O28  1  0.426  0.981  0.693  1.0
  O  O29  1  0.087  0.266  0.685  1.0
  O  O30  1  0.913  0.734  0.315  1.0
  O  O31  1  0.574  0.019  0.307  1.0
  O  O32  1  0.190  0.335  0.373  1.0
  O  O33  1  0.611  0.787  0.480  1.0
  O  O34  1  0.465  0.560  0.855  1.0
  O  O35  1  0.612  0.216  0.976  1.0
  O  O36  1  0.784  0.388  0.524  1.0
  O  O37  1  0.213  0.389  0.020  1.0
  O  O38  1  0.981  0.426  0.193  1.0
  O  O39  1  0.440  0.535  0.645  1.0
  O  O40  1  0.266  0.087  0.185  1.0
  O  O41  1  0.881  0.065  0.390  1.0
  O  O42  1  0.335  0.190  0.873  1.0
  O  O43  1  0.935  0.119  0.110  1.0
[/CIF]
.