The material described by LiTiP2O7 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. There are four 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 trigonal planar geometry to one Li(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a 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 150 degrees geometry to two equivalent P(1) atoms. is represented by the CIF card [CIF]
data_LiTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.308
_cell_length_b   5.308
_cell_length_c   4.611
_cell_angle_alpha   81.417
_cell_angle_beta   81.417
_cell_angle_gamma   103.042
_symmetry_Int_Tables_number   1
_cell_volume   122.862
_cell_formula_units_Z   1
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  0.253  0.747  0.000  1.0
  Ti  Ti1  1  0.874  0.126  0.000  1.0
  P  P2  1  0.746  0.668  0.590  1.0
  P  P3  1  0.332  0.254  0.410  1.0
  O  O4  1  0.926  0.817  0.293  1.0
  O  O5  1  0.653  0.840  0.802  1.0
  O  O6  1  0.868  0.463  0.743  1.0
  O  O7  1  0.473  0.527  0.500  1.0
  O  O8  1  0.537  0.132  0.257  1.0
  O  O9  1  0.160  0.347  0.198  1.0
  O  O10  1  0.183  0.074  0.707  1.0
[/CIF]
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The material described by LiTiP2O7 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. Ti(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share corners with six equivalent P(1)O4 tetrahedra. 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(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 23-52°. There are four 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 trigonal planar geometry to one Li(1), one Ti(1), and one P(1) atom. In the third O site, O(3) is bonded in a 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 150 degrees geometry to two equivalent P(1) atoms. is represented by the CIF card [CIF]
data_LiTiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.308
_cell_length_b   5.308
_cell_length_c   4.611
_cell_angle_alpha   81.417
_cell_angle_beta   81.417
_cell_angle_gamma   103.042
_symmetry_Int_Tables_number   1
_cell_volume   122.862
_cell_formula_units_Z   1
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  0.253  0.747  0.000  1.0
  Ti  Ti1  1  0.874  0.126  0.000  1.0
  P  P2  1  0.746  0.668  0.590  1.0
  P  P3  1  0.332  0.254  0.410  1.0
  O  O4  1  0.926  0.817  0.293  1.0
  O  O5  1  0.653  0.840  0.802  1.0
  O  O6  1  0.868  0.463  0.743  1.0
  O  O7  1  0.473  0.527  0.500  1.0
  O  O8  1  0.537  0.132  0.257  1.0
  O  O9  1  0.160  0.347  0.198  1.0
  O  O10  1  0.183  0.074  0.707  1.0
[/CIF]
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