The structure described by BaYBr5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent Br(1), two equivalent Br(3), and six equivalent Br(2) atoms. Y(1) is bonded in a 8-coordinate geometry to two equivalent Br(2), two equivalent Br(3), and four equivalent Br(1) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Y(1) atoms. In the second Br site, Br(2) is bonded to three equivalent Ba(1) and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the third Br site, Br(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. is represented by the CIF card [CIF]
data_BaYBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.631
_cell_length_b   10.631
_cell_length_c   7.253
_cell_angle_alpha   89.048
_cell_angle_beta   89.048
_cell_angle_gamma   147.521
_symmetry_Int_Tables_number   1
_cell_volume   439.419
_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
  Ba  Ba0  1  0.328  0.672  0.750  1.0
  Ba  Ba1  1  0.672  0.328  0.250  1.0
  Y  Y2  1  0.077  0.923  0.750  1.0
  Y  Y3  1  0.923  0.077  0.250  1.0
  Br  Br4  1  0.725  0.789  0.596  1.0
  Br  Br5  1  0.789  0.725  0.096  1.0
  Br  Br6  1  0.805  0.181  0.998  1.0
  Br  Br7  1  0.629  0.371  0.750  1.0
  Br  Br8  1  0.819  0.195  0.502  1.0
  Br  Br9  1  0.181  0.805  0.498  1.0
  Br  Br10  1  0.371  0.629  0.250  1.0
  Br  Br11  1  0.195  0.819  0.002  1.0
  Br  Br12  1  0.211  0.275  0.904  1.0
  Br  Br13  1  0.275  0.211  0.404  1.0
[/CIF]
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The structure described by BaYBr5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent Br(1), two equivalent Br(3), and six equivalent Br(2) atoms. Y(1) is bonded in a 8-coordinate geometry to two equivalent Br(2), two equivalent Br(3), and four equivalent Br(1) atoms. There are three inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Y(1) atoms. In the second Br site, Br(2) is bonded to three equivalent Ba(1) and one Y(1) atom to form a mixture of corner and edge-sharing BrBa3Y tetrahedra. In the third Br site, Br(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. is represented by the CIF card [CIF]
data_BaYBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.631
_cell_length_b   10.631
_cell_length_c   7.253
_cell_angle_alpha   89.048
_cell_angle_beta   89.048
_cell_angle_gamma   147.521
_symmetry_Int_Tables_number   1
_cell_volume   439.419
_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
  Ba  Ba0  1  0.328  0.672  0.750  1.0
  Ba  Ba1  1  0.672  0.328  0.250  1.0
  Y  Y2  1  0.077  0.923  0.750  1.0
  Y  Y3  1  0.923  0.077  0.250  1.0
  Br  Br4  1  0.725  0.789  0.596  1.0
  Br  Br5  1  0.789  0.725  0.096  1.0
  Br  Br6  1  0.805  0.181  0.998  1.0
  Br  Br7  1  0.629  0.371  0.750  1.0
  Br  Br8  1  0.819  0.195  0.502  1.0
  Br  Br9  1  0.181  0.805  0.498  1.0
  Br  Br10  1  0.371  0.629  0.250  1.0
  Br  Br11  1  0.195  0.819  0.002  1.0
  Br  Br12  1  0.211  0.275  0.904  1.0
  Br  Br13  1  0.275  0.211  0.404  1.0
[/CIF]
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