The material structure described by Th6FeBr15 crystallizes in the cubic Im-3m space group. The structure consists of a Th6FeBr15 framework. Th(1) is bonded to one Fe(1), one Br(2), and four equivalent Br(1) atoms to form a mixture of edge and corner-sharing ThFeBr5 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded in an octahedral geometry to six equivalent Th(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a linear geometry to two equivalent Th(1) atoms. In the second Br site, Br(1) is bonded in an L-shaped geometry to two equivalent Th(1) atoms. is represented by the CIF file [CIF]
data_Th6FeBr15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.047
_cell_length_b   10.047
_cell_length_c   10.047
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   780.752
_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
  Th  Th0  1  0.239  0.000  0.239  1.0
  Th  Th1  1  0.239  0.239  0.000  1.0
  Th  Th2  1  0.761  0.000  0.761  1.0
  Th  Th3  1  0.000  0.239  0.239  1.0
  Th  Th4  1  0.000  0.761  0.761  1.0
  Th  Th5  1  0.761  0.761  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Br  Br7  1  0.000  0.748  0.252  1.0
  Br  Br8  1  0.252  0.748  0.000  1.0
  Br  Br9  1  0.495  0.748  0.748  1.0
  Br  Br10  1  0.000  0.252  0.748  1.0
  Br  Br11  1  0.748  0.000  0.252  1.0
  Br  Br12  1  0.252  0.505  0.252  1.0
  Br  Br13  1  0.748  0.252  0.000  1.0
  Br  Br14  1  0.500  0.500  0.000  1.0
  Br  Br15  1  0.252  0.252  0.505  1.0
  Br  Br16  1  0.748  0.495  0.748  1.0
  Br  Br17  1  0.748  0.748  0.495  1.0
  Br  Br18  1  0.505  0.252  0.252  1.0
  Br  Br19  1  0.252  0.000  0.748  1.0
  Br  Br20  1  0.000  0.500  0.500  1.0
  Br  Br21  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by Th6FeBr15 crystallizes in the cubic Im-3m space group. The structure consists of a Th6FeBr15 framework. Th(1) is bonded to one Fe(1), one Br(2), and four equivalent Br(1) atoms to form a mixture of edge and corner-sharing ThFeBr5 octahedra. The corner-sharing octahedra are not tilted. Fe(1) is bonded in an octahedral geometry to six equivalent Th(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(2) is bonded in a linear geometry to two equivalent Th(1) atoms. In the second Br site, Br(1) is bonded in an L-shaped geometry to two equivalent Th(1) atoms. is represented by the CIF file [CIF]
data_Th6FeBr15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.047
_cell_length_b   10.047
_cell_length_c   10.047
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   780.752
_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
  Th  Th0  1  0.239  0.000  0.239  1.0
  Th  Th1  1  0.239  0.239  0.000  1.0
  Th  Th2  1  0.761  0.000  0.761  1.0
  Th  Th3  1  0.000  0.239  0.239  1.0
  Th  Th4  1  0.000  0.761  0.761  1.0
  Th  Th5  1  0.761  0.761  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Br  Br7  1  0.000  0.748  0.252  1.0
  Br  Br8  1  0.252  0.748  0.000  1.0
  Br  Br9  1  0.495  0.748  0.748  1.0
  Br  Br10  1  0.000  0.252  0.748  1.0
  Br  Br11  1  0.748  0.000  0.252  1.0
  Br  Br12  1  0.252  0.505  0.252  1.0
  Br  Br13  1  0.748  0.252  0.000  1.0
  Br  Br14  1  0.500  0.500  0.000  1.0
  Br  Br15  1  0.252  0.252  0.505  1.0
  Br  Br16  1  0.748  0.495  0.748  1.0
  Br  Br17  1  0.748  0.748  0.495  1.0
  Br  Br18  1  0.505  0.252  0.252  1.0
  Br  Br19  1  0.252  0.000  0.748  1.0
  Br  Br20  1  0.000  0.500  0.500  1.0
  Br  Br21  1  0.500  0.000  0.500  1.0
[/CIF]
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