The structure described by TiP2O7 crystallizes in the monoclinic P2_1 space group. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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(3), one O(4), one O(5), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-45°. In the second P site, P(2) is bonded to one O(1), one O(2), 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 23-45°. There are seven 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) 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 distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_TiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.996
_cell_length_b   4.846
_cell_length_c   6.988
_cell_angle_alpha   73.995
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.298
_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
  Ti  Ti0  1  0.549  0.786  0.730  1.0
  Ti  Ti1  1  0.049  0.214  0.270  1.0
  P  P2  1  0.865  0.610  0.505  1.0
  P  P3  1  0.287  0.762  0.110  1.0
  P  P4  1  0.787  0.238  0.890  1.0
  P  P5  1  0.365  0.390  0.495  1.0
  O  O6  1  0.733  0.975  0.831  1.0
  O  O7  1  0.394  0.842  0.925  1.0
  O  O8  1  0.992  0.849  0.455  1.0
  O  O9  1  0.690  0.720  0.520  1.0
  O  O10  1  0.373  0.580  0.634  1.0
  O  O11  1  0.640  0.430  0.903  1.0
  O  O12  1  0.912  0.417  0.723  1.0
  O  O13  1  0.412  0.583  0.277  1.0
  O  O14  1  0.140  0.570  0.097  1.0
  O  O15  1  0.873  0.420  0.366  1.0
  O  O16  1  0.190  0.280  0.480  1.0
  O  O17  1  0.492  0.151  0.545  1.0
  O  O18  1  0.894  0.158  0.075  1.0
  O  O19  1  0.233  0.025  0.169  1.0
[/CIF]
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The structure described by TiP2O7 crystallizes in the monoclinic P2_1 space group. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) 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(3), one O(4), one O(5), 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(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-45°. In the second P site, P(2) is bonded to one O(1), one O(2), 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 23-45°. There are seven 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(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) 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 distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF file [CIF]
data_TiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.996
_cell_length_b   4.846
_cell_length_c   6.988
_cell_angle_alpha   73.995
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.298
_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
  Ti  Ti0  1  0.549  0.786  0.730  1.0
  Ti  Ti1  1  0.049  0.214  0.270  1.0
  P  P2  1  0.865  0.610  0.505  1.0
  P  P3  1  0.287  0.762  0.110  1.0
  P  P4  1  0.787  0.238  0.890  1.0
  P  P5  1  0.365  0.390  0.495  1.0
  O  O6  1  0.733  0.975  0.831  1.0
  O  O7  1  0.394  0.842  0.925  1.0
  O  O8  1  0.992  0.849  0.455  1.0
  O  O9  1  0.690  0.720  0.520  1.0
  O  O10  1  0.373  0.580  0.634  1.0
  O  O11  1  0.640  0.430  0.903  1.0
  O  O12  1  0.912  0.417  0.723  1.0
  O  O13  1  0.412  0.583  0.277  1.0
  O  O14  1  0.140  0.570  0.097  1.0
  O  O15  1  0.873  0.420  0.366  1.0
  O  O16  1  0.190  0.280  0.480  1.0
  O  O17  1  0.492  0.151  0.545  1.0
  O  O18  1  0.894  0.158  0.075  1.0
  O  O19  1  0.233  0.025  0.169  1.0
[/CIF]
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