The material described by TlP2HO7 crystallizes in the monoclinic P2_1/c space group. Tl(1) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(3) atoms to form TlO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Tl(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Tl(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Tl(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-52°. H(1) is bonded in a single-bond geometry to one O(6) atom. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Tl(1) and one P(2) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one H(1) atom. In the third O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Tl(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Tl(1) and one P(1) atom. In the seventh O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF card [CIF]
data_TlP2HO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.171
_cell_length_b   7.340
_cell_length_c   10.010
_cell_angle_alpha   61.459
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.937
_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
  Tl  Tl0  1  0.205  0.034  0.998  1.0
  Tl  Tl1  1  0.295  0.034  0.498  1.0
  Tl  Tl2  1  0.795  0.966  0.002  1.0
  Tl  Tl3  1  0.705  0.966  0.502  1.0
  P  P4  1  0.506  0.943  0.230  1.0
  P  P5  1  0.994  0.943  0.730  1.0
  P  P6  1  0.494  0.057  0.770  1.0
  P  P7  1  0.006  0.057  0.270  1.0
  P  P8  1  0.356  0.566  0.248  1.0
  P  P9  1  0.144  0.566  0.748  1.0
  P  P10  1  0.644  0.434  0.752  1.0
  P  P11  1  0.856  0.434  0.252  1.0
  H  H12  1  0.544  0.449  0.177  1.0
  H  H13  1  0.956  0.449  0.677  1.0
  H  H14  1  0.456  0.551  0.823  1.0
  H  H15  1  0.044  0.551  0.323  1.0
  O  O16  1  0.408  0.080  0.098  1.0
  O  O17  1  0.092  0.080  0.598  1.0
  O  O18  1  0.592  0.920  0.902  1.0
  O  O19  1  0.908  0.920  0.402  1.0
  O  O20  1  0.668  0.959  0.195  1.0
  O  O21  1  0.832  0.959  0.695  1.0
  O  O22  1  0.332  0.041  0.805  1.0
  O  O23  1  0.168  0.041  0.305  1.0
  O  O24  1  0.493  0.986  0.368  1.0
  O  O25  1  0.007  0.986  0.868  1.0
  O  O26  1  0.507  0.014  0.632  1.0
  O  O27  1  0.993  0.014  0.132  1.0
  O  O28  1  0.457  0.703  0.297  1.0
  O  O29  1  0.043  0.703  0.797  1.0
  O  O30  1  0.543  0.297  0.703  1.0
  O  O31  1  0.957  0.297  0.203  1.0
  O  O32  1  0.221  0.688  0.162  1.0
  O  O33  1  0.279  0.688  0.662  1.0
  O  O34  1  0.779  0.312  0.838  1.0
  O  O35  1  0.721  0.312  0.338  1.0
  O  O36  1  0.450  0.519  0.136  1.0
  O  O37  1  0.050  0.519  0.636  1.0
  O  O38  1  0.550  0.481  0.864  1.0
  O  O39  1  0.950  0.481  0.364  1.0
  O  O40  1  0.319  0.376  0.397  1.0
  O  O41  1  0.181  0.376  0.897  1.0
  O  O42  1  0.681  0.624  0.603  1.0
  O  O43  1  0.819  0.624  0.103  1.0
[/CIF]
.
The material described by TlP2HO7 crystallizes in the monoclinic P2_1/c space group. Tl(1) is bonded to one O(1), one O(2), one O(5), one O(7), and two equivalent O(3) atoms to form TlO6 octahedra that share corners with two equivalent P(2)O4 tetrahedra, corners with four equivalent P(1)O4 tetrahedra, and  an edgeedge with one Tl(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Tl(1)O6 octahedra and  a cornercorner with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 45-62°. In the second P site, P(2) is bonded to one O(4), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share corners with two equivalent Tl(1)O6 octahedra and  a cornercorner with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 39-52°. H(1) is bonded in a single-bond geometry to one O(6) atom. There are seven inequivalent O sites. In the first O site, O(5) is bonded in a bent 120 degrees geometry to one Tl(1) and one P(2) atom. In the second O site, O(6) is bonded in a bent 120 degrees geometry to one P(2) and one H(1) atom. In the third O site, O(7) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one P(2) atom. In the fourth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Tl(1) and one P(1) atom. In the fifth O site, O(2) is bonded in a distorted bent 120 degrees geometry to one Tl(1) and one P(1) atom. In the sixth O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Tl(1) and one P(1) atom. In the seventh O site, O(4) is bonded in a bent 150 degrees geometry to one P(1) and one P(2) atom. is represented by the CIF card [CIF]
data_TlP2HO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.171
_cell_length_b   7.340
_cell_length_c   10.010
_cell_angle_alpha   61.459
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   591.937
_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
  Tl  Tl0  1  0.205  0.034  0.998  1.0
  Tl  Tl1  1  0.295  0.034  0.498  1.0
  Tl  Tl2  1  0.795  0.966  0.002  1.0
  Tl  Tl3  1  0.705  0.966  0.502  1.0
  P  P4  1  0.506  0.943  0.230  1.0
  P  P5  1  0.994  0.943  0.730  1.0
  P  P6  1  0.494  0.057  0.770  1.0
  P  P7  1  0.006  0.057  0.270  1.0
  P  P8  1  0.356  0.566  0.248  1.0
  P  P9  1  0.144  0.566  0.748  1.0
  P  P10  1  0.644  0.434  0.752  1.0
  P  P11  1  0.856  0.434  0.252  1.0
  H  H12  1  0.544  0.449  0.177  1.0
  H  H13  1  0.956  0.449  0.677  1.0
  H  H14  1  0.456  0.551  0.823  1.0
  H  H15  1  0.044  0.551  0.323  1.0
  O  O16  1  0.408  0.080  0.098  1.0
  O  O17  1  0.092  0.080  0.598  1.0
  O  O18  1  0.592  0.920  0.902  1.0
  O  O19  1  0.908  0.920  0.402  1.0
  O  O20  1  0.668  0.959  0.195  1.0
  O  O21  1  0.832  0.959  0.695  1.0
  O  O22  1  0.332  0.041  0.805  1.0
  O  O23  1  0.168  0.041  0.305  1.0
  O  O24  1  0.493  0.986  0.368  1.0
  O  O25  1  0.007  0.986  0.868  1.0
  O  O26  1  0.507  0.014  0.632  1.0
  O  O27  1  0.993  0.014  0.132  1.0
  O  O28  1  0.457  0.703  0.297  1.0
  O  O29  1  0.043  0.703  0.797  1.0
  O  O30  1  0.543  0.297  0.703  1.0
  O  O31  1  0.957  0.297  0.203  1.0
  O  O32  1  0.221  0.688  0.162  1.0
  O  O33  1  0.279  0.688  0.662  1.0
  O  O34  1  0.779  0.312  0.838  1.0
  O  O35  1  0.721  0.312  0.338  1.0
  O  O36  1  0.450  0.519  0.136  1.0
  O  O37  1  0.050  0.519  0.636  1.0
  O  O38  1  0.550  0.481  0.864  1.0
  O  O39  1  0.950  0.481  0.364  1.0
  O  O40  1  0.319  0.376  0.397  1.0
  O  O41  1  0.181  0.376  0.897  1.0
  O  O42  1  0.681  0.624  0.603  1.0
  O  O43  1  0.819  0.624  0.103  1.0
[/CIF]
.