The compound described by Ti(OH)PO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ti sites. In the first Ti site, 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 two equivalent Ti(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to 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 one Ti(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one P(1) atom. is represented by the CIF file [CIF]
data_TiPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.257
_cell_length_b   7.480
_cell_length_c   5.205
_cell_angle_alpha   109.597
_cell_angle_beta   97.662
_cell_angle_gamma   106.177
_symmetry_Int_Tables_number   1
_cell_volume   179.268
_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  0.000  0.500  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.354  0.228  0.674  1.0
  P  P3  1  0.646  0.772  0.326  1.0
  H  H4  1  0.028  0.334  0.349  1.0
  H  H5  1  0.972  0.666  0.651  1.0
  O  O6  1  0.033  0.721  0.859  1.0
  O  O7  1  0.198  0.383  0.729  1.0
  O  O8  1  0.340  0.661  0.287  1.0
  O  O9  1  0.231  0.077  0.365  1.0
  O  O10  1  0.318  0.118  0.876  1.0
  O  O11  1  0.682  0.882  0.124  1.0
  O  O12  1  0.769  0.923  0.635  1.0
  O  O13  1  0.660  0.339  0.713  1.0
  O  O14  1  0.802  0.617  0.271  1.0
  O  O15  1  0.967  0.279  0.141  1.0
[/CIF]
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The compound described by Ti(OH)PO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Ti sites. In the first Ti site, 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 two equivalent Ti(2)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. P(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form PO4 tetrahedra that share corners with two equivalent Ti(1)O6 octahedra and corners with two equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-48°. H(1) is bonded in a single-bond geometry to one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(2), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to 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 one Ti(2) and one P(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Ti(2) and one P(1) atom. is represented by the CIF file [CIF]
data_TiPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.257
_cell_length_b   7.480
_cell_length_c   5.205
_cell_angle_alpha   109.597
_cell_angle_beta   97.662
_cell_angle_gamma   106.177
_symmetry_Int_Tables_number   1
_cell_volume   179.268
_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  0.000  0.500  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.354  0.228  0.674  1.0
  P  P3  1  0.646  0.772  0.326  1.0
  H  H4  1  0.028  0.334  0.349  1.0
  H  H5  1  0.972  0.666  0.651  1.0
  O  O6  1  0.033  0.721  0.859  1.0
  O  O7  1  0.198  0.383  0.729  1.0
  O  O8  1  0.340  0.661  0.287  1.0
  O  O9  1  0.231  0.077  0.365  1.0
  O  O10  1  0.318  0.118  0.876  1.0
  O  O11  1  0.682  0.882  0.124  1.0
  O  O12  1  0.769  0.923  0.635  1.0
  O  O13  1  0.660  0.339  0.713  1.0
  O  O14  1  0.802  0.617  0.271  1.0
  O  O15  1  0.967  0.279  0.141  1.0
[/CIF]
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