The material described by DyBr2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. Dy(1) is bonded in a 7-coordinate geometry to three equivalent Br(2) and four equivalent Br(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Dy(1) atoms to form a mixture of distorted edge and corner-sharing BrDy4 tetrahedra. In the second Br site, Br(2) is bonded in a trigonal planar geometry to three equivalent Dy(1) atoms. is represented by the CIF file [CIF]
data_DyBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.689
_cell_length_b   7.749
_cell_length_c   13.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   680.934
_cell_formula_units_Z   8
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
  Dy  Dy0  1  0.656  0.048  0.098  1.0
  Dy  Dy1  1  0.156  0.952  0.402  1.0
  Dy  Dy2  1  0.844  0.548  0.902  1.0
  Dy  Dy3  1  0.344  0.452  0.598  1.0
  Dy  Dy4  1  0.344  0.952  0.902  1.0
  Dy  Dy5  1  0.844  0.048  0.598  1.0
  Dy  Dy6  1  0.156  0.452  0.098  1.0
  Dy  Dy7  1  0.656  0.548  0.402  1.0
  Br  Br8  1  0.023  0.798  0.038  1.0
  Br  Br9  1  0.523  0.202  0.462  1.0
  Br  Br10  1  0.477  0.298  0.962  1.0
  Br  Br11  1  0.977  0.702  0.538  1.0
  Br  Br12  1  0.977  0.202  0.962  1.0
  Br  Br13  1  0.477  0.798  0.538  1.0
  Br  Br14  1  0.523  0.702  0.038  1.0
  Br  Br15  1  0.023  0.298  0.462  1.0
  Br  Br16  1  0.787  0.372  0.210  1.0
  Br  Br17  1  0.287  0.628  0.290  1.0
  Br  Br18  1  0.713  0.872  0.790  1.0
  Br  Br19  1  0.213  0.128  0.710  1.0
  Br  Br20  1  0.213  0.628  0.790  1.0
  Br  Br21  1  0.713  0.372  0.710  1.0
  Br  Br22  1  0.287  0.128  0.210  1.0
  Br  Br23  1  0.787  0.872  0.290  1.0
[/CIF]
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The material described by DyBr2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. Dy(1) is bonded in a 7-coordinate geometry to three equivalent Br(2) and four equivalent Br(1) atoms. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded to four equivalent Dy(1) atoms to form a mixture of distorted edge and corner-sharing BrDy4 tetrahedra. In the second Br site, Br(2) is bonded in a trigonal planar geometry to three equivalent Dy(1) atoms. is represented by the CIF file [CIF]
data_DyBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.689
_cell_length_b   7.749
_cell_length_c   13.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   680.934
_cell_formula_units_Z   8
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
  Dy  Dy0  1  0.656  0.048  0.098  1.0
  Dy  Dy1  1  0.156  0.952  0.402  1.0
  Dy  Dy2  1  0.844  0.548  0.902  1.0
  Dy  Dy3  1  0.344  0.452  0.598  1.0
  Dy  Dy4  1  0.344  0.952  0.902  1.0
  Dy  Dy5  1  0.844  0.048  0.598  1.0
  Dy  Dy6  1  0.156  0.452  0.098  1.0
  Dy  Dy7  1  0.656  0.548  0.402  1.0
  Br  Br8  1  0.023  0.798  0.038  1.0
  Br  Br9  1  0.523  0.202  0.462  1.0
  Br  Br10  1  0.477  0.298  0.962  1.0
  Br  Br11  1  0.977  0.702  0.538  1.0
  Br  Br12  1  0.977  0.202  0.962  1.0
  Br  Br13  1  0.477  0.798  0.538  1.0
  Br  Br14  1  0.523  0.702  0.038  1.0
  Br  Br15  1  0.023  0.298  0.462  1.0
  Br  Br16  1  0.787  0.372  0.210  1.0
  Br  Br17  1  0.287  0.628  0.290  1.0
  Br  Br18  1  0.713  0.872  0.790  1.0
  Br  Br19  1  0.213  0.128  0.710  1.0
  Br  Br20  1  0.213  0.628  0.790  1.0
  Br  Br21  1  0.713  0.372  0.710  1.0
  Br  Br22  1  0.287  0.128  0.210  1.0
  Br  Br23  1  0.787  0.872  0.290  1.0
[/CIF]
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