The material described by BaTh(PO4)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Ba(1)O12 cuboctahedra, and edges with four equivalent P(1)O4 tetrahedra. Th(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. 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 two equivalent Ba(1)O12 cuboctahedra and edges with two equivalent Ba(1)O12 cuboctahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Th(1), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Th(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Th(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Th(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTh(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.051
_cell_length_b   7.051
_cell_length_c   9.620
_cell_angle_alpha   79.145
_cell_angle_beta   79.145
_cell_angle_gamma   45.743
_symmetry_Int_Tables_number   1
_cell_volume   335.297
_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
  Ba  Ba0  1  0.000  0.500  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  Th  Th2  1  0.176  0.824  0.250  1.0
  Th  Th3  1  0.824  0.176  0.750  1.0
  P  P4  1  0.644  0.173  0.110  1.0
  P  P5  1  0.827  0.356  0.390  1.0
  P  P6  1  0.356  0.827  0.890  1.0
  P  P7  1  0.173  0.644  0.610  1.0
  O  O8  1  0.788  0.906  0.205  1.0
  O  O9  1  0.094  0.212  0.295  1.0
  O  O10  1  0.212  0.094  0.795  1.0
  O  O11  1  0.906  0.788  0.705  1.0
  O  O12  1  0.371  0.408  0.181  1.0
  O  O13  1  0.592  0.629  0.319  1.0
  O  O14  1  0.629  0.592  0.819  1.0
  O  O15  1  0.408  0.371  0.681  1.0
  O  O16  1  0.837  0.216  0.089  1.0
  O  O17  1  0.784  0.163  0.411  1.0
  O  O18  1  0.163  0.784  0.911  1.0
  O  O19  1  0.216  0.837  0.589  1.0
  O  O20  1  0.598  0.148  0.965  1.0
  O  O21  1  0.852  0.402  0.535  1.0
  O  O22  1  0.402  0.852  0.035  1.0
  O  O23  1  0.148  0.598  0.465  1.0
[/CIF]
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The material described by BaTh(PO4)2 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded to two equivalent O(2), two equivalent O(3), four equivalent O(1), and four equivalent O(4) atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent Ba(1)O12 cuboctahedra, corners with four equivalent P(1)O4 tetrahedra, edges with two equivalent Ba(1)O12 cuboctahedra, and edges with four equivalent P(1)O4 tetrahedra. Th(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. 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 two equivalent Ba(1)O12 cuboctahedra and edges with two equivalent Ba(1)O12 cuboctahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to two equivalent Ba(1), one Th(1), and one P(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Ba(1), one Th(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Ba(1), one Th(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Th(1), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaTh(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.051
_cell_length_b   7.051
_cell_length_c   9.620
_cell_angle_alpha   79.145
_cell_angle_beta   79.145
_cell_angle_gamma   45.743
_symmetry_Int_Tables_number   1
_cell_volume   335.297
_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
  Ba  Ba0  1  0.000  0.500  0.000  1.0
  Ba  Ba1  1  0.500  0.000  0.500  1.0
  Th  Th2  1  0.176  0.824  0.250  1.0
  Th  Th3  1  0.824  0.176  0.750  1.0
  P  P4  1  0.644  0.173  0.110  1.0
  P  P5  1  0.827  0.356  0.390  1.0
  P  P6  1  0.356  0.827  0.890  1.0
  P  P7  1  0.173  0.644  0.610  1.0
  O  O8  1  0.788  0.906  0.205  1.0
  O  O9  1  0.094  0.212  0.295  1.0
  O  O10  1  0.212  0.094  0.795  1.0
  O  O11  1  0.906  0.788  0.705  1.0
  O  O12  1  0.371  0.408  0.181  1.0
  O  O13  1  0.592  0.629  0.319  1.0
  O  O14  1  0.629  0.592  0.819  1.0
  O  O15  1  0.408  0.371  0.681  1.0
  O  O16  1  0.837  0.216  0.089  1.0
  O  O17  1  0.784  0.163  0.411  1.0
  O  O18  1  0.163  0.784  0.911  1.0
  O  O19  1  0.216  0.837  0.589  1.0
  O  O20  1  0.598  0.148  0.965  1.0
  O  O21  1  0.852  0.402  0.535  1.0
  O  O22  1  0.402  0.852  0.035  1.0
  O  O23  1  0.148  0.598  0.465  1.0
[/CIF]
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