The compound described by Na6BaTh(CO4)6 crystallizes in the trigonal R-3 space group. Na(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and three equivalent O(1) atoms. Ba(1) is bonded to six equivalent O(2) and six equivalent O(4) atoms to form BaO12 cuboctahedra that share faces with two equivalent Th(1)O12 cuboctahedra. Th(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form ThO12 cuboctahedra that share faces with two equivalent Ba(1)O12 cuboctahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Na(1), one Th(1), and one C(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Ba(1), one Th(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Ba(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNa6Th(CO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.524
_cell_length_b   8.524
_cell_length_c   8.524
_cell_angle_alpha   109.098
_cell_angle_beta   109.098
_cell_angle_gamma   109.098
_symmetry_Int_Tables_number   1
_cell_volume   483.182
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Na  Na1  1  0.950  0.196  0.463  1.0
  Na  Na2  1  0.196  0.463  0.950  1.0
  Na  Na3  1  0.463  0.950  0.196  1.0
  Na  Na4  1  0.050  0.804  0.537  1.0
  Na  Na5  1  0.804  0.537  0.050  1.0
  Na  Na6  1  0.537  0.050  0.804  1.0
  Th  Th7  1  0.000  0.000  0.000  1.0
  C  C8  1  0.015  0.373  0.215  1.0
  C  C9  1  0.373  0.215  0.015  1.0
  C  C10  1  0.215  0.015  0.373  1.0
  C  C11  1  0.985  0.627  0.785  1.0
  C  C12  1  0.627  0.785  0.985  1.0
  C  C13  1  0.785  0.985  0.627  1.0
  O  O14  1  0.298  0.032  0.937  1.0
  O  O15  1  0.032  0.937  0.298  1.0
  O  O16  1  0.937  0.298  0.032  1.0
  O  O17  1  0.702  0.968  0.063  1.0
  O  O18  1  0.968  0.063  0.702  1.0
  O  O19  1  0.063  0.702  0.968  1.0
  O  O20  1  0.289  0.293  0.090  1.0
  O  O21  1  0.293  0.090  0.289  1.0
  O  O22  1  0.090  0.289  0.293  1.0
  O  O23  1  0.711  0.707  0.910  1.0
  O  O24  1  0.707  0.910  0.711  1.0
  O  O25  1  0.910  0.711  0.707  1.0
  O  O26  1  0.983  0.474  0.686  1.0
  O  O27  1  0.474  0.686  0.983  1.0
  O  O28  1  0.686  0.983  0.474  1.0
  O  O29  1  0.017  0.526  0.314  1.0
  O  O30  1  0.526  0.314  0.017  1.0
  O  O31  1  0.314  0.017  0.526  1.0
  O  O32  1  0.274  0.671  0.603  1.0
  O  O33  1  0.671  0.603  0.274  1.0
  O  O34  1  0.603  0.274  0.671  1.0
  O  O35  1  0.726  0.329  0.397  1.0
  O  O36  1  0.329  0.397  0.726  1.0
  O  O37  1  0.397  0.726  0.329  1.0
[/CIF]
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The compound described by Na6BaTh(CO4)6 crystallizes in the trigonal R-3 space group. Na(1) is bonded in a 8-coordinate geometry to one O(2), two equivalent O(3), two equivalent O(4), and three equivalent O(1) atoms. Ba(1) is bonded to six equivalent O(2) and six equivalent O(4) atoms to form BaO12 cuboctahedra that share faces with two equivalent Th(1)O12 cuboctahedra. Th(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form ThO12 cuboctahedra that share faces with two equivalent Ba(1)O12 cuboctahedra. C(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Na(1), one Th(1), and one C(1) atom. In the second O site, O(2) is bonded in a 1-coordinate geometry to one Na(1), one Ba(1), one Th(1), and one C(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one C(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one Ba(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNa6Th(CO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.524
_cell_length_b   8.524
_cell_length_c   8.524
_cell_angle_alpha   109.098
_cell_angle_beta   109.098
_cell_angle_gamma   109.098
_symmetry_Int_Tables_number   1
_cell_volume   483.182
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Na  Na1  1  0.950  0.196  0.463  1.0
  Na  Na2  1  0.196  0.463  0.950  1.0
  Na  Na3  1  0.463  0.950  0.196  1.0
  Na  Na4  1  0.050  0.804  0.537  1.0
  Na  Na5  1  0.804  0.537  0.050  1.0
  Na  Na6  1  0.537  0.050  0.804  1.0
  Th  Th7  1  0.000  0.000  0.000  1.0
  C  C8  1  0.015  0.373  0.215  1.0
  C  C9  1  0.373  0.215  0.015  1.0
  C  C10  1  0.215  0.015  0.373  1.0
  C  C11  1  0.985  0.627  0.785  1.0
  C  C12  1  0.627  0.785  0.985  1.0
  C  C13  1  0.785  0.985  0.627  1.0
  O  O14  1  0.298  0.032  0.937  1.0
  O  O15  1  0.032  0.937  0.298  1.0
  O  O16  1  0.937  0.298  0.032  1.0
  O  O17  1  0.702  0.968  0.063  1.0
  O  O18  1  0.968  0.063  0.702  1.0
  O  O19  1  0.063  0.702  0.968  1.0
  O  O20  1  0.289  0.293  0.090  1.0
  O  O21  1  0.293  0.090  0.289  1.0
  O  O22  1  0.090  0.289  0.293  1.0
  O  O23  1  0.711  0.707  0.910  1.0
  O  O24  1  0.707  0.910  0.711  1.0
  O  O25  1  0.910  0.711  0.707  1.0
  O  O26  1  0.983  0.474  0.686  1.0
  O  O27  1  0.474  0.686  0.983  1.0
  O  O28  1  0.686  0.983  0.474  1.0
  O  O29  1  0.017  0.526  0.314  1.0
  O  O30  1  0.526  0.314  0.017  1.0
  O  O31  1  0.314  0.017  0.526  1.0
  O  O32  1  0.274  0.671  0.603  1.0
  O  O33  1  0.671  0.603  0.274  1.0
  O  O34  1  0.603  0.274  0.671  1.0
  O  O35  1  0.726  0.329  0.397  1.0
  O  O36  1  0.329  0.397  0.726  1.0
  O  O37  1  0.397  0.726  0.329  1.0
[/CIF]
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