The structure described by TiP2O7 crystallizes in the triclinic P-1 space group. Ti(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), 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 34-40°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) 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 36-60°. 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(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to 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(2) 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 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 trigonal planar geometry to two equivalent Ti(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_TiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   6.441
_cell_length_c   6.949
_cell_angle_alpha   88.081
_cell_angle_beta   114.383
_cell_angle_gamma   95.734
_symmetry_Int_Tables_number   1
_cell_volume   257.215
_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  0.088  0.338  0.209  1.0
  Ti  Ti1  1  0.912  0.662  0.791  1.0
  P  P2  1  0.339  0.617  0.645  1.0
  P  P3  1  0.661  0.383  0.355  1.0
  P  P4  1  0.235  0.863  0.241  1.0
  P  P5  1  0.765  0.137  0.759  1.0
  O  O6  1  0.401  0.386  0.219  1.0
  O  O7  1  0.566  0.091  0.814  1.0
  O  O8  1  0.434  0.909  0.186  1.0
  O  O9  1  0.914  0.949  0.776  1.0
  O  O10  1  0.304  0.806  0.486  1.0
  O  O11  1  0.211  0.651  0.783  1.0
  O  O12  1  0.058  0.669  0.116  1.0
  O  O13  1  0.599  0.614  0.781  1.0
  O  O14  1  0.696  0.194  0.514  1.0
  O  O15  1  0.231  0.421  0.504  1.0
  O  O16  1  0.086  0.051  0.224  1.0
  O  O17  1  0.942  0.331  0.884  1.0
  O  O18  1  0.789  0.349  0.217  1.0
  O  O19  1  0.769  0.579  0.496  1.0
[/CIF]
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The structure described by TiP2O7 crystallizes in the triclinic P-1 space group. Ti(1) is bonded to one O(1), one O(3), one O(5), one O(7), and two equivalent O(6) atoms to form distorted TiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one Ti(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), 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 34-40°. In the second P site, P(2) is bonded to one O(2), one O(3), one O(4), and one O(6) 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 36-60°. 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(1) atom. In the second O site, O(2) is bonded in a single-bond geometry to 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(2) 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 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 trigonal planar geometry to two equivalent Ti(1) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_TiP2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.341
_cell_length_b   6.441
_cell_length_c   6.949
_cell_angle_alpha   88.081
_cell_angle_beta   114.383
_cell_angle_gamma   95.734
_symmetry_Int_Tables_number   1
_cell_volume   257.215
_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  0.088  0.338  0.209  1.0
  Ti  Ti1  1  0.912  0.662  0.791  1.0
  P  P2  1  0.339  0.617  0.645  1.0
  P  P3  1  0.661  0.383  0.355  1.0
  P  P4  1  0.235  0.863  0.241  1.0
  P  P5  1  0.765  0.137  0.759  1.0
  O  O6  1  0.401  0.386  0.219  1.0
  O  O7  1  0.566  0.091  0.814  1.0
  O  O8  1  0.434  0.909  0.186  1.0
  O  O9  1  0.914  0.949  0.776  1.0
  O  O10  1  0.304  0.806  0.486  1.0
  O  O11  1  0.211  0.651  0.783  1.0
  O  O12  1  0.058  0.669  0.116  1.0
  O  O13  1  0.599  0.614  0.781  1.0
  O  O14  1  0.696  0.194  0.514  1.0
  O  O15  1  0.231  0.421  0.504  1.0
  O  O16  1  0.086  0.051  0.224  1.0
  O  O17  1  0.942  0.331  0.884  1.0
  O  O18  1  0.789  0.349  0.217  1.0
  O  O19  1  0.769  0.579  0.496  1.0
[/CIF]
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