The material described by CaTh(PO4)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), two equivalent O(1), and two equivalent O(8) atoms. Th(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(8), two equivalent O(2), and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(6), and one O(7) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(2), one O(4), one O(5), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Th(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Th(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), one Th(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Th(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Th(1), and one P(2) atom. is represented by the CIF file [CIF]
data_CaTh(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.436
_cell_length_b   6.763
_cell_length_c   6.975
_cell_angle_alpha   89.020
_cell_angle_beta   88.996
_cell_angle_gamma   76.467
_symmetry_Int_Tables_number   1
_cell_volume   295.095
_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
  Ca  Ca0  1  0.912  0.289  0.349  1.0
  Ca  Ca1  1  0.088  0.711  0.651  1.0
  Th  Th2  1  0.388  0.778  0.168  1.0
  Th  Th3  1  0.612  0.222  0.832  1.0
  P  P4  1  0.390  0.303  0.333  1.0
  P  P5  1  0.884  0.804  0.161  1.0
  P  P6  1  0.610  0.697  0.667  1.0
  P  P7  1  0.116  0.196  0.839  1.0
  O  O8  1  0.201  0.481  0.382  1.0
  O  O9  1  0.686  0.971  0.093  1.0
  O  O10  1  0.799  0.519  0.618  1.0
  O  O11  1  0.314  0.029  0.907  1.0
  O  O12  1  0.297  0.118  0.293  1.0
  O  O13  1  0.774  0.631  0.218  1.0
  O  O14  1  0.703  0.882  0.707  1.0
  O  O15  1  0.226  0.369  0.782  1.0
  O  O16  1  0.941  0.256  0.997  1.0
  O  O17  1  0.437  0.749  0.510  1.0
  O  O18  1  0.059  0.744  0.003  1.0
  O  O19  1  0.563  0.251  0.490  1.0
  O  O20  1  0.500  0.378  0.152  1.0
  O  O21  1  1.000  0.885  0.325  1.0
  O  O22  1  0.500  0.622  0.848  1.0
  O  O23  1  0.000  0.115  0.675  1.0
[/CIF]
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The material described by CaTh(PO4)2 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 9-coordinate geometry to one O(3), one O(4), one O(5), one O(6), one O(7), two equivalent O(1), and two equivalent O(8) atoms. Th(1) is bonded in a 10-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(6), one O(8), two equivalent O(2), and two equivalent O(7) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(3), one O(6), and one O(7) atom. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(2), one O(4), one O(5), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Th(1), and one P(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to two equivalent Th(1) and one P(2) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ca(1), one Th(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ca(1), one Th(1), and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Ca(1), two equivalent Th(1), and one P(1) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to two equivalent Ca(1), one Th(1), and one P(2) atom. is represented by the CIF file [CIF]
data_CaTh(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.436
_cell_length_b   6.763
_cell_length_c   6.975
_cell_angle_alpha   89.020
_cell_angle_beta   88.996
_cell_angle_gamma   76.467
_symmetry_Int_Tables_number   1
_cell_volume   295.095
_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
  Ca  Ca0  1  0.912  0.289  0.349  1.0
  Ca  Ca1  1  0.088  0.711  0.651  1.0
  Th  Th2  1  0.388  0.778  0.168  1.0
  Th  Th3  1  0.612  0.222  0.832  1.0
  P  P4  1  0.390  0.303  0.333  1.0
  P  P5  1  0.884  0.804  0.161  1.0
  P  P6  1  0.610  0.697  0.667  1.0
  P  P7  1  0.116  0.196  0.839  1.0
  O  O8  1  0.201  0.481  0.382  1.0
  O  O9  1  0.686  0.971  0.093  1.0
  O  O10  1  0.799  0.519  0.618  1.0
  O  O11  1  0.314  0.029  0.907  1.0
  O  O12  1  0.297  0.118  0.293  1.0
  O  O13  1  0.774  0.631  0.218  1.0
  O  O14  1  0.703  0.882  0.707  1.0
  O  O15  1  0.226  0.369  0.782  1.0
  O  O16  1  0.941  0.256  0.997  1.0
  O  O17  1  0.437  0.749  0.510  1.0
  O  O18  1  0.059  0.744  0.003  1.0
  O  O19  1  0.563  0.251  0.490  1.0
  O  O20  1  0.500  0.378  0.152  1.0
  O  O21  1  1.000  0.885  0.325  1.0
  O  O22  1  0.500  0.622  0.848  1.0
  O  O23  1  0.000  0.115  0.675  1.0
[/CIF]
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