The compound described by Tb2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Tb(1) is bonded to three equivalent C(1) and three equivalent Br(1) atoms to form a mixture of distorted edge, corner, and face-sharing TbC3Br3 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. C(1) is bonded to six equivalent Tb(1) atoms to form edge-sharing CTb6 octahedra. Br(1) is bonded in a 6-coordinate geometry to six equivalent Tb(1) atoms. is represented by the CIF file [CIF]
data_Tb2CBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.695
_cell_length_b   3.695
_cell_length_c   14.128
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   167.033
_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
  Tb  Tb0  1  0.667  0.333  0.409  1.0
  Tb  Tb1  1  0.333  0.667  0.590  1.0
  Tb  Tb2  1  0.333  0.667  0.910  1.0
  Tb  Tb3  1  0.667  0.333  0.091  1.0
  C  C4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.000  0.000  0.500  1.0
  Br  Br6  1  0.667  0.333  0.750  1.0
  Br  Br7  1  0.333  0.667  0.250  1.0
[/CIF]
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The compound described by Tb2CBr is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. Tb(1) is bonded to three equivalent C(1) and three equivalent Br(1) atoms to form a mixture of distorted edge, corner, and face-sharing TbC3Br3 octahedra. The corner-sharing octahedral tilt angles range from 0-40°. C(1) is bonded to six equivalent Tb(1) atoms to form edge-sharing CTb6 octahedra. Br(1) is bonded in a 6-coordinate geometry to six equivalent Tb(1) atoms. is represented by the CIF file [CIF]
data_Tb2CBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.695
_cell_length_b   3.695
_cell_length_c   14.128
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   167.033
_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
  Tb  Tb0  1  0.667  0.333  0.409  1.0
  Tb  Tb1  1  0.333  0.667  0.590  1.0
  Tb  Tb2  1  0.333  0.667  0.910  1.0
  Tb  Tb3  1  0.667  0.333  0.091  1.0
  C  C4  1  0.000  0.000  0.000  1.0
  C  C5  1  0.000  0.000  0.500  1.0
  Br  Br6  1  0.667  0.333  0.750  1.0
  Br  Br7  1  0.333  0.667  0.250  1.0
[/CIF]
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