The crystal structure described by Na2ThF6 is Fluorite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. In the second Na site, Na(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. Th(1) is bonded in a body-centered cubic geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), one Na(2), and two equivalent Th(1) atoms to form FNa2Th2 tetrahedra that share corners with four equivalent F(1)Na2Th2 tetrahedra, corners with six equivalent F(2)Na3Th tetrahedra, corners with six equivalent F(3)Na3Th tetrahedra, edges with two equivalent F(1)Na2Th2 tetrahedra, edges with two equivalent F(2)Na3Th tetrahedra, and edges with two equivalent F(3)Na3Th tetrahedra. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one Th(1) atom to form FNa3Th tetrahedra that share corners with four equivalent F(2)Na3Th tetrahedra, corners with six equivalent F(1)Na2Th2 tetrahedra, corners with six equivalent F(3)Na3Th tetrahedra, edges with two equivalent F(1)Na2Th2 tetrahedra, edges with two equivalent F(2)Na3Th tetrahedra, and edges with two equivalent F(3)Na3Th tetrahedra. In the third F site, F(3) is bonded to one Na(1), two equivalent Na(2), and one Th(1) atom to form FNa3Th tetrahedra that share corners with four equivalent F(3)Na3Th tetrahedra, corners with six equivalent F(1)Na2Th2 tetrahedra, corners with six equivalent F(2)Na3Th tetrahedra, edges with two equivalent F(1)Na2Th2 tetrahedra, edges with two equivalent F(2)Na3Th tetrahedra, and edges with two equivalent F(3)Na3Th tetrahedra. is represented by the CIF file [CIF]
data_Na2ThF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.867
_cell_length_b   11.643
_cell_length_c   6.723
_cell_angle_alpha   29.977
_cell_angle_beta   55.439
_cell_angle_gamma   60.578
_symmetry_Int_Tables_number   1
_cell_volume   253.385
_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
  Na  Na0  1  0.001  0.007  0.989  1.0
  Na  Na1  1  0.999  0.648  0.028  1.0
  Na  Na2  1  0.499  0.326  0.011  1.0
  Na  Na3  1  0.501  0.685  0.972  1.0
  Th  Th4  1  0.000  0.355  0.967  1.0
  Th  Th5  1  0.500  0.978  0.033  1.0
  F  F6  1  0.132  0.007  0.249  1.0
  F  F7  1  0.123  0.328  0.242  1.0
  F  F8  1  0.623  0.005  0.225  1.0
  F  F9  1  0.124  0.666  0.258  1.0
  F  F10  1  0.377  0.006  0.758  1.0
  F  F11  1  0.632  0.327  0.270  1.0
  F  F12  1  0.368  0.326  0.751  1.0
  F  F13  1  0.624  0.668  0.255  1.0
  F  F14  1  0.868  0.007  0.730  1.0
  F  F15  1  0.376  0.668  0.742  1.0
  F  F16  1  0.877  0.328  0.775  1.0
  F  F17  1  0.876  0.666  0.745  1.0
[/CIF]
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The crystal structure described by Na2ThF6 is Fluorite-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(3), and four equivalent F(2) atoms. In the second Na site, Na(2) is bonded in a body-centered cubic geometry to two equivalent F(1), two equivalent F(2), and four equivalent F(3) atoms. Th(1) is bonded in a body-centered cubic geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Na(1), one Na(2), and two equivalent Th(1) atoms to form FNa2Th2 tetrahedra that share corners with four equivalent F(1)Na2Th2 tetrahedra, corners with six equivalent F(2)Na3Th tetrahedra, corners with six equivalent F(3)Na3Th tetrahedra, edges with two equivalent F(1)Na2Th2 tetrahedra, edges with two equivalent F(2)Na3Th tetrahedra, and edges with two equivalent F(3)Na3Th tetrahedra. In the second F site, F(2) is bonded to one Na(2), two equivalent Na(1), and one Th(1) atom to form FNa3Th tetrahedra that share corners with four equivalent F(2)Na3Th tetrahedra, corners with six equivalent F(1)Na2Th2 tetrahedra, corners with six equivalent F(3)Na3Th tetrahedra, edges with two equivalent F(1)Na2Th2 tetrahedra, edges with two equivalent F(2)Na3Th tetrahedra, and edges with two equivalent F(3)Na3Th tetrahedra. In the third F site, F(3) is bonded to one Na(1), two equivalent Na(2), and one Th(1) atom to form FNa3Th tetrahedra that share corners with four equivalent F(3)Na3Th tetrahedra, corners with six equivalent F(1)Na2Th2 tetrahedra, corners with six equivalent F(2)Na3Th tetrahedra, edges with two equivalent F(1)Na2Th2 tetrahedra, edges with two equivalent F(2)Na3Th tetrahedra, and edges with two equivalent F(3)Na3Th tetrahedra. is represented by the CIF file [CIF]
data_Na2ThF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.867
_cell_length_b   11.643
_cell_length_c   6.723
_cell_angle_alpha   29.977
_cell_angle_beta   55.439
_cell_angle_gamma   60.578
_symmetry_Int_Tables_number   1
_cell_volume   253.385
_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
  Na  Na0  1  0.001  0.007  0.989  1.0
  Na  Na1  1  0.999  0.648  0.028  1.0
  Na  Na2  1  0.499  0.326  0.011  1.0
  Na  Na3  1  0.501  0.685  0.972  1.0
  Th  Th4  1  0.000  0.355  0.967  1.0
  Th  Th5  1  0.500  0.978  0.033  1.0
  F  F6  1  0.132  0.007  0.249  1.0
  F  F7  1  0.123  0.328  0.242  1.0
  F  F8  1  0.623  0.005  0.225  1.0
  F  F9  1  0.124  0.666  0.258  1.0
  F  F10  1  0.377  0.006  0.758  1.0
  F  F11  1  0.632  0.327  0.270  1.0
  F  F12  1  0.368  0.326  0.751  1.0
  F  F13  1  0.624  0.668  0.255  1.0
  F  F14  1  0.868  0.007  0.730  1.0
  F  F15  1  0.376  0.668  0.742  1.0
  F  F16  1  0.877  0.328  0.775  1.0
  F  F17  1  0.876  0.666  0.745  1.0
[/CIF]
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