The material described by Tb3SiBr3 crystallizes in the cubic I4_132 space group. Tb(1) is bonded to two equivalent Si(1) and four equivalent Br(1) atoms to form a mixture of edge and corner-sharing TbSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Si(1) is bonded to six equivalent Tb(1) atoms to form edge-sharing SiTb6 octahedra. Br(1) is bonded in a rectangular see-saw-like geometry to four equivalent Tb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb3SiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.023
_cell_length_b   10.024
_cell_length_c   10.023
_cell_angle_alpha   109.471
_cell_angle_beta   109.470
_cell_angle_gamma   109.472
_symmetry_Int_Tables_number   1
_cell_volume   775.239
_cell_formula_units_Z   4
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
  Tb  Tb0  1  0.262  0.012  0.024  1.0
  Tb  Tb1  1  0.024  0.262  0.012  1.0
  Tb  Tb2  1  0.488  0.750  0.012  1.0
  Tb  Tb3  1  0.750  0.238  0.262  1.0
  Tb  Tb4  1  0.012  0.024  0.262  1.0
  Tb  Tb5  1  0.012  0.488  0.750  1.0
  Tb  Tb6  1  0.238  0.262  0.750  1.0
  Tb  Tb7  1  0.262  0.750  0.238  1.0
  Tb  Tb8  1  0.238  0.476  0.488  1.0
  Tb  Tb9  1  0.476  0.488  0.238  1.0
  Tb  Tb10  1  0.750  0.012  0.488  1.0
  Tb  Tb11  1  0.488  0.238  0.476  1.0
  Si  Si12  1  1.000  0.250  0.500  1.0
  Si  Si13  1  0.250  0.500  1.000  1.0
  Si  Si14  1  0.500  1.000  0.250  1.0
  Si  Si15  1  0.250  0.250  0.250  1.0
  Br  Br16  1  0.756  0.744  0.250  1.0
  Br  Br17  1  0.506  0.250  0.994  1.0
  Br  Br18  1  0.250  0.994  0.506  1.0
  Br  Br19  1  0.513  0.506  0.756  1.0
  Br  Br20  1  0.994  0.987  0.744  1.0
  Br  Br21  1  0.744  0.994  0.987  1.0
  Br  Br22  1  0.506  0.756  0.513  1.0
  Br  Br23  1  0.756  0.513  0.506  1.0
  Br  Br24  1  0.994  0.506  0.250  1.0
  Br  Br25  1  0.987  0.744  0.994  1.0
  Br  Br26  1  0.250  0.756  0.744  1.0
  Br  Br27  1  0.744  0.250  0.756  1.0
[/CIF]
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The material described by Tb3SiBr3 crystallizes in the cubic I4_132 space group. Tb(1) is bonded to two equivalent Si(1) and four equivalent Br(1) atoms to form a mixture of edge and corner-sharing TbSi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-8°. Si(1) is bonded to six equivalent Tb(1) atoms to form edge-sharing SiTb6 octahedra. Br(1) is bonded in a rectangular see-saw-like geometry to four equivalent Tb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb3SiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.023
_cell_length_b   10.024
_cell_length_c   10.023
_cell_angle_alpha   109.471
_cell_angle_beta   109.470
_cell_angle_gamma   109.472
_symmetry_Int_Tables_number   1
_cell_volume   775.239
_cell_formula_units_Z   4
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
  Tb  Tb0  1  0.262  0.012  0.024  1.0
  Tb  Tb1  1  0.024  0.262  0.012  1.0
  Tb  Tb2  1  0.488  0.750  0.012  1.0
  Tb  Tb3  1  0.750  0.238  0.262  1.0
  Tb  Tb4  1  0.012  0.024  0.262  1.0
  Tb  Tb5  1  0.012  0.488  0.750  1.0
  Tb  Tb6  1  0.238  0.262  0.750  1.0
  Tb  Tb7  1  0.262  0.750  0.238  1.0
  Tb  Tb8  1  0.238  0.476  0.488  1.0
  Tb  Tb9  1  0.476  0.488  0.238  1.0
  Tb  Tb10  1  0.750  0.012  0.488  1.0
  Tb  Tb11  1  0.488  0.238  0.476  1.0
  Si  Si12  1  1.000  0.250  0.500  1.0
  Si  Si13  1  0.250  0.500  1.000  1.0
  Si  Si14  1  0.500  1.000  0.250  1.0
  Si  Si15  1  0.250  0.250  0.250  1.0
  Br  Br16  1  0.756  0.744  0.250  1.0
  Br  Br17  1  0.506  0.250  0.994  1.0
  Br  Br18  1  0.250  0.994  0.506  1.0
  Br  Br19  1  0.513  0.506  0.756  1.0
  Br  Br20  1  0.994  0.987  0.744  1.0
  Br  Br21  1  0.744  0.994  0.987  1.0
  Br  Br22  1  0.506  0.756  0.513  1.0
  Br  Br23  1  0.756  0.513  0.506  1.0
  Br  Br24  1  0.994  0.506  0.250  1.0
  Br  Br25  1  0.987  0.744  0.994  1.0
  Br  Br26  1  0.250  0.756  0.744  1.0
  Br  Br27  1  0.744  0.250  0.756  1.0
[/CIF]
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