The material structure described by Th3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to four equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing ThBr4 cuboctahedra. In the second Th site, Th(2) is bonded in a square co-planar geometry to four equivalent Br(1) atoms. Br(1) is bonded to four equivalent Th(2) and eight equivalent Th(1) atoms to form a mixture of face, edge, and corner-sharing BrTh12 cuboctahedra. is represented by the CIF file [CIF]
data_Th3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.089
_cell_length_b   6.089
_cell_length_c   6.089
_cell_angle_alpha   132.418
_cell_angle_beta   132.418
_cell_angle_gamma   69.569
_symmetry_Int_Tables_number   1
_cell_volume   120.692
_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  0.750  0.250  0.500  1.0
  Th  Th1  1  0.250  0.750  0.500  1.0
  Th  Th2  1  0.500  0.500  0.000  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Th3Br is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded to four equivalent Br(1) atoms to form a mixture of distorted edge and corner-sharing ThBr4 cuboctahedra. In the second Th site, Th(2) is bonded in a square co-planar geometry to four equivalent Br(1) atoms. Br(1) is bonded to four equivalent Th(2) and eight equivalent Th(1) atoms to form a mixture of face, edge, and corner-sharing BrTh12 cuboctahedra. is represented by the CIF file [CIF]
data_Th3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.089
_cell_length_b   6.089
_cell_length_c   6.089
_cell_angle_alpha   132.418
_cell_angle_beta   132.418
_cell_angle_gamma   69.569
_symmetry_Int_Tables_number   1
_cell_volume   120.692
_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  0.750  0.250  0.500  1.0
  Th  Th1  1  0.250  0.750  0.500  1.0
  Th  Th2  1  0.500  0.500  0.000  1.0
  Br  Br3  1  0.000  0.000  0.000  1.0
[/CIF]
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