The crystal structure described by Ti3PO7 crystallizes in the trigonal R3m space group. Ti(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent Ti(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. P(1) is bonded to one O(3) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Ti(1)O5 trigonal bipyramids. There are three 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 trigonal planar geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Ti3PO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.259
_cell_length_b   5.259
_cell_length_c   5.259
_cell_angle_alpha   101.111
_cell_angle_beta   101.111
_cell_angle_gamma   101.111
_symmetry_Int_Tables_number   1
_cell_volume   136.020
_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
  Ti  Ti0  1  0.832  0.465  0.465  1.0
  Ti  Ti1  1  0.465  0.465  0.832  1.0
  Ti  Ti2  1  0.465  0.832  0.465  1.0
  P  P3  1  0.005  0.005  0.005  1.0
  O  O4  1  0.856  0.170  0.170  1.0
  O  O5  1  0.603  0.216  0.603  1.0
  O  O6  1  0.779  0.779  0.779  1.0
  O  O7  1  0.170  0.170  0.856  1.0
  O  O8  1  0.603  0.603  0.216  1.0
  O  O9  1  0.216  0.603  0.603  1.0
  O  O10  1  0.170  0.856  0.170  1.0
[/CIF]
.
The crystal structure described by Ti3PO7 crystallizes in the trigonal R3m space group. Ti(1) is bonded to one O(1), one O(3), and three equivalent O(2) atoms to form TiO5 trigonal bipyramids that share corners with two equivalent P(1)O4 tetrahedra, corners with four equivalent Ti(1)O5 trigonal bipyramids, and edges with two equivalent Ti(1)O5 trigonal bipyramids. P(1) is bonded to one O(3) and three equivalent O(1) atoms to form PO4 tetrahedra that share corners with six equivalent Ti(1)O5 trigonal bipyramids. There are three 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 trigonal planar geometry to three equivalent Ti(1) atoms. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to three equivalent Ti(1) and one P(1) atom. is represented by the CIF card [CIF]
data_Ti3PO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.259
_cell_length_b   5.259
_cell_length_c   5.259
_cell_angle_alpha   101.111
_cell_angle_beta   101.111
_cell_angle_gamma   101.111
_symmetry_Int_Tables_number   1
_cell_volume   136.020
_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
  Ti  Ti0  1  0.832  0.465  0.465  1.0
  Ti  Ti1  1  0.465  0.465  0.832  1.0
  Ti  Ti2  1  0.465  0.832  0.465  1.0
  P  P3  1  0.005  0.005  0.005  1.0
  O  O4  1  0.856  0.170  0.170  1.0
  O  O5  1  0.603  0.216  0.603  1.0
  O  O6  1  0.779  0.779  0.779  1.0
  O  O7  1  0.170  0.170  0.856  1.0
  O  O8  1  0.603  0.603  0.216  1.0
  O  O9  1  0.216  0.603  0.603  1.0
  O  O10  1  0.170  0.856  0.170  1.0
[/CIF]
.