The material described by Ti(OH)PO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) 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 26-37°. In the second P site, P(2) is bonded to one O(10), one O(7), one O(8), and one O(9) 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 39-41°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ti(1), one Ti(2), one H(1), and one H(2) 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 Ti(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. is represented by the CIF card [CIF]
data_TiPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.164
_cell_length_b   7.485
_cell_length_c   7.486
_cell_angle_alpha   63.156
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.147
_cell_formula_units_Z   4
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  0.726  0.282  0.973  1.0
  Ti  Ti1  1  0.224  0.281  0.470  1.0
  Ti  Ti2  1  0.724  0.719  0.530  1.0
  Ti  Ti3  1  0.226  0.718  0.027  1.0
  P  P4  1  0.363  0.999  0.250  1.0
  P  P5  1  0.863  0.001  0.750  1.0
  P  P6  1  0.112  0.501  0.749  1.0
  P  P7  1  0.612  0.499  0.251  1.0
  H  H8  1  0.473  0.955  0.705  1.0
  H  H9  1  0.973  0.045  0.295  1.0
  H  H10  1  0.926  0.927  0.177  1.0
  H  H11  1  0.426  0.073  0.823  1.0
  O  O12  1  0.364  0.004  0.754  1.0
  O  O13  1  0.236  0.902  0.151  1.0
  O  O14  1  0.650  0.501  0.751  1.0
  O  O15  1  0.986  0.842  0.915  1.0
  O  O16  1  0.987  0.159  0.586  1.0
  O  O17  1  0.230  0.093  0.347  1.0
  O  O18  1  0.988  0.338  0.911  1.0
  O  O19  1  0.736  0.098  0.849  1.0
  O  O20  1  0.150  0.499  0.249  1.0
  O  O21  1  0.488  0.662  0.089  1.0
  O  O22  1  0.864  0.996  0.246  1.0
  O  O23  1  0.737  0.597  0.350  1.0
  O  O24  1  0.486  0.158  0.085  1.0
  O  O25  1  0.238  0.599  0.847  1.0
  O  O26  1  0.987  0.664  0.589  1.0
  O  O27  1  0.487  0.336  0.411  1.0
  O  O28  1  0.730  0.907  0.653  1.0
  O  O29  1  0.237  0.403  0.650  1.0
  O  O30  1  0.738  0.401  0.153  1.0
  O  O31  1  0.487  0.841  0.414  1.0
[/CIF]
.
The material described by Ti(OH)PO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(9) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. In the second Ti site, Ti(2) is bonded to one O(1), one O(10), one O(3), one O(5), one O(6), and one O(8) atom to form distorted TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, and corners with two equivalent P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 35-49°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(4), one O(5), and one O(6) 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 26-37°. In the second P site, P(2) is bonded to one O(10), one O(7), one O(8), and one O(9) 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 39-41°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a single-bond geometry to one O(1) atom. In the second H site, H(2) is bonded in a single-bond geometry to one O(1) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to one Ti(1), one Ti(2), one H(1), and one H(2) 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 Ti(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the eighth O site, O(8) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Ti(1) and one P(2) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Ti(2) and one P(2) atom. is represented by the CIF card [CIF]
data_TiPHO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.164
_cell_length_b   7.485
_cell_length_c   7.486
_cell_angle_alpha   63.156
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   358.147
_cell_formula_units_Z   4
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  0.726  0.282  0.973  1.0
  Ti  Ti1  1  0.224  0.281  0.470  1.0
  Ti  Ti2  1  0.724  0.719  0.530  1.0
  Ti  Ti3  1  0.226  0.718  0.027  1.0
  P  P4  1  0.363  0.999  0.250  1.0
  P  P5  1  0.863  0.001  0.750  1.0
  P  P6  1  0.112  0.501  0.749  1.0
  P  P7  1  0.612  0.499  0.251  1.0
  H  H8  1  0.473  0.955  0.705  1.0
  H  H9  1  0.973  0.045  0.295  1.0
  H  H10  1  0.926  0.927  0.177  1.0
  H  H11  1  0.426  0.073  0.823  1.0
  O  O12  1  0.364  0.004  0.754  1.0
  O  O13  1  0.236  0.902  0.151  1.0
  O  O14  1  0.650  0.501  0.751  1.0
  O  O15  1  0.986  0.842  0.915  1.0
  O  O16  1  0.987  0.159  0.586  1.0
  O  O17  1  0.230  0.093  0.347  1.0
  O  O18  1  0.988  0.338  0.911  1.0
  O  O19  1  0.736  0.098  0.849  1.0
  O  O20  1  0.150  0.499  0.249  1.0
  O  O21  1  0.488  0.662  0.089  1.0
  O  O22  1  0.864  0.996  0.246  1.0
  O  O23  1  0.737  0.597  0.350  1.0
  O  O24  1  0.486  0.158  0.085  1.0
  O  O25  1  0.238  0.599  0.847  1.0
  O  O26  1  0.987  0.664  0.589  1.0
  O  O27  1  0.487  0.336  0.411  1.0
  O  O28  1  0.730  0.907  0.653  1.0
  O  O29  1  0.237  0.403  0.650  1.0
  O  O30  1  0.738  0.401  0.153  1.0
  O  O31  1  0.487  0.841  0.414  1.0
[/CIF]
.