The material described by BaThF6 crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded in a 11-coordinate geometry to two equivalent F(3), three equivalent F(1), and six equivalent F(4) atoms. Th(1) is bonded in a 11-coordinate geometry to two equivalent F(4), three equivalent F(2), and six equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to three equivalent Ba(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to three equivalent Th(1) atoms. In the third F site, F(3) is bonded to one Ba(1) and three equivalent Th(1) atoms to form a mixture of face and corner-sharing FBaTh3 tetrahedra. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Th(1) atom. is represented by the CIF file [CIF]
data_BaThF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.286
_cell_length_b   4.286
_cell_length_c   7.895
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.006
_symmetry_Int_Tables_number   1
_cell_volume   125.581
_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  0.667  0.333  0.250  1.0
  Th  Th1  1  0.333  0.667  0.750  1.0
  F  F2  1  1.000  0.000  0.250  1.0
  F  F3  1  1.000  0.000  0.750  1.0
  F  F4  1  0.667  0.333  0.897  1.0
  F  F5  1  0.333  0.667  0.030  1.0
  F  F6  1  0.333  0.667  0.470  1.0
  F  F7  1  0.667  0.333  0.603  1.0
[/CIF]
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The material described by BaThF6 crystallizes in the hexagonal P-6m2 space group. Ba(1) is bonded in a 11-coordinate geometry to two equivalent F(3), three equivalent F(1), and six equivalent F(4) atoms. Th(1) is bonded in a 11-coordinate geometry to two equivalent F(4), three equivalent F(2), and six equivalent F(3) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to three equivalent Ba(1) atoms. In the second F site, F(2) is bonded in a trigonal planar geometry to three equivalent Th(1) atoms. In the third F site, F(3) is bonded to one Ba(1) and three equivalent Th(1) atoms to form a mixture of face and corner-sharing FBaTh3 tetrahedra. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Th(1) atom. is represented by the CIF file [CIF]
data_BaThF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.286
_cell_length_b   4.286
_cell_length_c   7.895
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.006
_symmetry_Int_Tables_number   1
_cell_volume   125.581
_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  0.667  0.333  0.250  1.0
  Th  Th1  1  0.333  0.667  0.750  1.0
  F  F2  1  1.000  0.000  0.250  1.0
  F  F3  1  1.000  0.000  0.750  1.0
  F  F4  1  0.667  0.333  0.897  1.0
  F  F5  1  0.333  0.667  0.030  1.0
  F  F6  1  0.333  0.667  0.470  1.0
  F  F7  1  0.667  0.333  0.603  1.0
[/CIF]
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