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 in a 6-coordinate geometry to two equivalent H(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Ti site, Ti(2) is bonded in a hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. P(1) is bonded in a distorted L-shaped geometry to one O(2), one O(3), one O(4), and one O(5) atom. H(1) is bonded in a distorted single-bond geometry to one Ti(1) and one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ti(1), one Ti(2), one H(1), and one O(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one P(1), and one O(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond 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   5.205
_cell_length_b   5.257
_cell_length_c   7.440
_cell_angle_alpha   109.462
_cell_angle_beta   105.559
_cell_angle_gamma   97.662
_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  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.326  0.646  0.228  1.0
  P  P3  1  0.674  0.354  0.772  1.0
  H  H4  1  0.651  0.972  0.334  1.0
  H  H5  1  0.349  0.028  0.666  1.0
  O  O6  1  0.141  0.967  0.721  1.0
  O  O7  1  0.271  0.802  0.383  1.0
  O  O8  1  0.713  0.660  0.661  1.0
  O  O9  1  0.635  0.769  0.077  1.0
  O  O10  1  0.124  0.682  0.118  1.0
  O  O11  1  0.876  0.318  0.882  1.0
  O  O12  1  0.365  0.231  0.923  1.0
  O  O13  1  0.287  0.340  0.339  1.0
  O  O14  1  0.729  0.198  0.617  1.0
  O  O15  1  0.859  0.033  0.279  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 in a 6-coordinate geometry to two equivalent H(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Ti site, Ti(2) is bonded in a hexagonal bipyramidal geometry to two equivalent O(1), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. P(1) is bonded in a distorted L-shaped geometry to one O(2), one O(3), one O(4), and one O(5) atom. H(1) is bonded in a distorted single-bond geometry to one Ti(1) and one O(1) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ti(1), one Ti(2), one H(1), and one O(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Ti(1) and one P(1) atom. In the third O site, O(3) is bonded in an L-shaped geometry to one Ti(2) and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ti(2), one P(1), and one O(1) atom. In the fifth O site, O(5) is bonded in a distorted single-bond 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   5.205
_cell_length_b   5.257
_cell_length_c   7.440
_cell_angle_alpha   109.462
_cell_angle_beta   105.559
_cell_angle_gamma   97.662
_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  0.000  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  P  P2  1  0.326  0.646  0.228  1.0
  P  P3  1  0.674  0.354  0.772  1.0
  H  H4  1  0.651  0.972  0.334  1.0
  H  H5  1  0.349  0.028  0.666  1.0
  O  O6  1  0.141  0.967  0.721  1.0
  O  O7  1  0.271  0.802  0.383  1.0
  O  O8  1  0.713  0.660  0.661  1.0
  O  O9  1  0.635  0.769  0.077  1.0
  O  O10  1  0.124  0.682  0.118  1.0
  O  O11  1  0.876  0.318  0.882  1.0
  O  O12  1  0.365  0.231  0.923  1.0
  O  O13  1  0.287  0.340  0.339  1.0
  O  O14  1  0.729  0.198  0.617  1.0
  O  O15  1  0.859  0.033  0.279  1.0
[/CIF]
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