The material described by Th2BPO8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(7), one O(8), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Th site, Th(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), two equivalent O(3), and two equivalent O(8) atoms. B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Th(1) and one P(1) atom. In the second O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Th(2) and one P(1) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one Th(1), one Th(2), and one P(1) atom. In the fourth O site, O(8) is bonded in a distorted single-bond geometry to one Th(1), two equivalent Th(2), and one P(1) atom. In the fifth O site, O(1) is bonded in a 1-coordinate geometry to one Th(1), one Th(2), and one B(1) atom. In the sixth O site, O(2) is bonded in a distorted single-bond geometry to one Th(2), two equivalent Th(1), and one B(1) atom. In the seventh O site, O(3) is bonded in a distorted single-bond geometry to one Th(1), two equivalent Th(2), and one B(1) atom. In the eighth O site, O(4) is bonded in a distorted single-bond geometry to one Th(2), two equivalent Th(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th2BPO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.016
_cell_length_b   8.300
_cell_length_c   8.555
_cell_angle_alpha   76.482
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   553.446
_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
  Th  Th0  1  0.195  0.458  0.183  1.0
  Th  Th1  1  0.695  0.042  0.817  1.0
  Th  Th2  1  0.805  0.542  0.817  1.0
  Th  Th3  1  0.305  0.958  0.183  1.0
  Th  Th4  1  0.817  0.077  0.241  1.0
  Th  Th5  1  0.317  0.423  0.759  1.0
  Th  Th6  1  0.183  0.923  0.759  1.0
  Th  Th7  1  0.683  0.577  0.241  1.0
  B  B8  1  0.558  0.283  0.032  1.0
  B  B9  1  0.058  0.217  0.968  1.0
  B  B10  1  0.442  0.717  0.968  1.0
  B  B11  1  0.942  0.783  0.032  1.0
  P  P12  1  0.954  0.283  0.544  1.0
  P  P13  1  0.454  0.217  0.456  1.0
  P  P14  1  0.046  0.717  0.456  1.0
  P  P15  1  0.546  0.783  0.544  1.0
  O  O16  1  0.392  0.345  0.056  1.0
  O  O17  1  0.892  0.155  0.944  1.0
  O  O18  1  0.608  0.655  0.944  1.0
  O  O19  1  0.108  0.845  0.056  1.0
  O  O20  1  0.566  0.098  0.089  1.0
  O  O21  1  0.066  0.402  0.911  1.0
  O  O22  1  0.434  0.902  0.911  1.0
  O  O23  1  0.934  0.598  0.089  1.0
  O  O24  1  0.699  0.351  0.109  1.0
  O  O25  1  0.199  0.149  0.891  1.0
  O  O26  1  0.301  0.649  0.891  1.0
  O  O27  1  0.801  0.851  0.109  1.0
  O  O28  1  0.087  0.178  0.145  1.0
  O  O29  1  0.587  0.322  0.855  1.0
  O  O30  1  0.913  0.822  0.855  1.0
  O  O31  1  0.413  0.678  0.145  1.0
  O  O32  1  0.811  0.347  0.634  1.0
  O  O33  1  0.311  0.153  0.366  1.0
  O  O34  1  0.189  0.653  0.366  1.0
  O  O35  1  0.689  0.847  0.634  1.0
  O  O36  1  0.626  0.147  0.429  1.0
  O  O37  1  0.126  0.353  0.571  1.0
  O  O38  1  0.374  0.853  0.571  1.0
  O  O39  1  0.874  0.647  0.429  1.0
  O  O40  1  0.452  0.408  0.389  1.0
  O  O41  1  0.952  0.092  0.611  1.0
  O  O42  1  0.548  0.592  0.611  1.0
  O  O43  1  0.048  0.908  0.389  1.0
  O  O44  1  0.924  0.327  0.358  1.0
  O  O45  1  0.424  0.173  0.642  1.0
  O  O46  1  0.076  0.673  0.642  1.0
  O  O47  1  0.576  0.827  0.358  1.0
[/CIF]
.
The material described by Th2BPO8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(7), one O(8), two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms. In the second Th site, Th(2) is bonded in a 9-coordinate geometry to one O(1), one O(2), one O(4), one O(6), one O(7), two equivalent O(3), and two equivalent O(8) atoms. B(1) is bonded in a tetrahedral geometry to one O(1), one O(2), one O(3), and one O(4) atom. P(1) is bonded in a tetrahedral geometry to one O(5), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(5) is bonded in a distorted single-bond geometry to two equivalent Th(1) and one P(1) atom. In the second O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Th(2) and one P(1) atom. In the third O site, O(7) is bonded in a distorted single-bond geometry to one Th(1), one Th(2), and one P(1) atom. In the fourth O site, O(8) is bonded in a distorted single-bond geometry to one Th(1), two equivalent Th(2), and one P(1) atom. In the fifth O site, O(1) is bonded in a 1-coordinate geometry to one Th(1), one Th(2), and one B(1) atom. In the sixth O site, O(2) is bonded in a distorted single-bond geometry to one Th(2), two equivalent Th(1), and one B(1) atom. In the seventh O site, O(3) is bonded in a distorted single-bond geometry to one Th(1), two equivalent Th(2), and one B(1) atom. In the eighth O site, O(4) is bonded in a distorted single-bond geometry to one Th(2), two equivalent Th(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th2BPO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.016
_cell_length_b   8.300
_cell_length_c   8.555
_cell_angle_alpha   76.482
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   553.446
_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
  Th  Th0  1  0.195  0.458  0.183  1.0
  Th  Th1  1  0.695  0.042  0.817  1.0
  Th  Th2  1  0.805  0.542  0.817  1.0
  Th  Th3  1  0.305  0.958  0.183  1.0
  Th  Th4  1  0.817  0.077  0.241  1.0
  Th  Th5  1  0.317  0.423  0.759  1.0
  Th  Th6  1  0.183  0.923  0.759  1.0
  Th  Th7  1  0.683  0.577  0.241  1.0
  B  B8  1  0.558  0.283  0.032  1.0
  B  B9  1  0.058  0.217  0.968  1.0
  B  B10  1  0.442  0.717  0.968  1.0
  B  B11  1  0.942  0.783  0.032  1.0
  P  P12  1  0.954  0.283  0.544  1.0
  P  P13  1  0.454  0.217  0.456  1.0
  P  P14  1  0.046  0.717  0.456  1.0
  P  P15  1  0.546  0.783  0.544  1.0
  O  O16  1  0.392  0.345  0.056  1.0
  O  O17  1  0.892  0.155  0.944  1.0
  O  O18  1  0.608  0.655  0.944  1.0
  O  O19  1  0.108  0.845  0.056  1.0
  O  O20  1  0.566  0.098  0.089  1.0
  O  O21  1  0.066  0.402  0.911  1.0
  O  O22  1  0.434  0.902  0.911  1.0
  O  O23  1  0.934  0.598  0.089  1.0
  O  O24  1  0.699  0.351  0.109  1.0
  O  O25  1  0.199  0.149  0.891  1.0
  O  O26  1  0.301  0.649  0.891  1.0
  O  O27  1  0.801  0.851  0.109  1.0
  O  O28  1  0.087  0.178  0.145  1.0
  O  O29  1  0.587  0.322  0.855  1.0
  O  O30  1  0.913  0.822  0.855  1.0
  O  O31  1  0.413  0.678  0.145  1.0
  O  O32  1  0.811  0.347  0.634  1.0
  O  O33  1  0.311  0.153  0.366  1.0
  O  O34  1  0.189  0.653  0.366  1.0
  O  O35  1  0.689  0.847  0.634  1.0
  O  O36  1  0.626  0.147  0.429  1.0
  O  O37  1  0.126  0.353  0.571  1.0
  O  O38  1  0.374  0.853  0.571  1.0
  O  O39  1  0.874  0.647  0.429  1.0
  O  O40  1  0.452  0.408  0.389  1.0
  O  O41  1  0.952  0.092  0.611  1.0
  O  O42  1  0.548  0.592  0.611  1.0
  O  O43  1  0.048  0.908  0.389  1.0
  O  O44  1  0.924  0.327  0.358  1.0
  O  O45  1  0.424  0.173  0.642  1.0
  O  O46  1  0.076  0.673  0.642  1.0
  O  O47  1  0.576  0.827  0.358  1.0
[/CIF]
.