The crystal structure described by Tb6Br7 crystallizes in the monoclinic C2/m space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted rectangular see-saw-like geometry to one Br(2), one Br(3), and two equivalent Br(1) atoms. In the second Tb site, Tb(2) is bonded in a 3-coordinate geometry to one Br(4) and two equivalent Br(2) atoms. In the third Tb site, Tb(3) is bonded to two equivalent Br(4) and three equivalent Br(3) atoms to form distorted edge-sharing TbBr5 square pyramids. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a square co-planar geometry to four equivalent Tb(1) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Tb(1) and two equivalent Tb(2) atoms. In the third Br site, Br(3) is bonded in a distorted see-saw-like geometry to one Tb(1) and three equivalent Tb(3) atoms. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Tb(2) and two equivalent Tb(3) atoms. is represented by the CIF card [CIF]
data_Tb6Br7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.692
_cell_length_b   10.692
_cell_length_c   11.773
_cell_angle_alpha   56.752
_cell_angle_beta   56.752
_cell_angle_gamma   20.450
_symmetry_Int_Tables_number   1
_cell_volume   390.543
_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
  Tb  Tb0  1  0.871  0.871  0.563  1.0
  Tb  Tb1  1  0.129  0.129  0.437  1.0
  Tb  Tb2  1  0.681  0.681  0.643  1.0
  Tb  Tb3  1  0.319  0.319  0.357  1.0
  Tb  Tb4  1  0.229  0.229  0.843  1.0
  Tb  Tb5  1  0.771  0.771  0.157  1.0
  Br  Br6  1  0.500  0.500  0.500  1.0
  Br  Br7  1  0.947  0.947  0.273  1.0
  Br  Br8  1  0.053  0.053  0.727  1.0
  Br  Br9  1  0.835  0.835  0.847  1.0
  Br  Br10  1  0.165  0.165  0.153  1.0
  Br  Br11  1  0.606  0.606  0.943  1.0
  Br  Br12  1  0.394  0.394  0.057  1.0
[/CIF]
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The crystal structure described by Tb6Br7 crystallizes in the monoclinic C2/m space group. There are three inequivalent Tb sites. In the first Tb site, Tb(1) is bonded in a distorted rectangular see-saw-like geometry to one Br(2), one Br(3), and two equivalent Br(1) atoms. In the second Tb site, Tb(2) is bonded in a 3-coordinate geometry to one Br(4) and two equivalent Br(2) atoms. In the third Tb site, Tb(3) is bonded to two equivalent Br(4) and three equivalent Br(3) atoms to form distorted edge-sharing TbBr5 square pyramids. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a square co-planar geometry to four equivalent Tb(1) atoms. In the second Br site, Br(2) is bonded in a 3-coordinate geometry to one Tb(1) and two equivalent Tb(2) atoms. In the third Br site, Br(3) is bonded in a distorted see-saw-like geometry to one Tb(1) and three equivalent Tb(3) atoms. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to one Tb(2) and two equivalent Tb(3) atoms. is represented by the CIF card [CIF]
data_Tb6Br7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.692
_cell_length_b   10.692
_cell_length_c   11.773
_cell_angle_alpha   56.752
_cell_angle_beta   56.752
_cell_angle_gamma   20.450
_symmetry_Int_Tables_number   1
_cell_volume   390.543
_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
  Tb  Tb0  1  0.871  0.871  0.563  1.0
  Tb  Tb1  1  0.129  0.129  0.437  1.0
  Tb  Tb2  1  0.681  0.681  0.643  1.0
  Tb  Tb3  1  0.319  0.319  0.357  1.0
  Tb  Tb4  1  0.229  0.229  0.843  1.0
  Tb  Tb5  1  0.771  0.771  0.157  1.0
  Br  Br6  1  0.500  0.500  0.500  1.0
  Br  Br7  1  0.947  0.947  0.273  1.0
  Br  Br8  1  0.053  0.053  0.727  1.0
  Br  Br9  1  0.835  0.835  0.847  1.0
  Br  Br10  1  0.165  0.165  0.153  1.0
  Br  Br11  1  0.606  0.606  0.943  1.0
  Br  Br12  1  0.394  0.394  0.057  1.0
[/CIF]
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