The structure described by BaYCl5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), and six equivalent Cl(2) atoms. Y(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2), two equivalent Cl(3), and four equivalent Cl(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Y(1) atoms. In the second Cl site, Cl(2) is bonded to three equivalent Ba(1) and one Y(1) atom to form a mixture of corner and edge-sharing ClBa3Y tetrahedra. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_BaYCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.075
_cell_length_b   10.075
_cell_length_c   6.880
_cell_angle_alpha   89.120
_cell_angle_beta   89.120
_cell_angle_gamma   147.845
_symmetry_Int_Tables_number   1
_cell_volume   371.115
_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  0.076  0.924  0.750  1.0
  Y  Y3  1  0.924  0.076  0.250  1.0
  Cl  Cl4  1  0.727  0.790  0.595  1.0
  Cl  Cl5  1  0.790  0.727  0.095  1.0
  Cl  Cl6  1  0.805  0.180  1.000  1.0
  Cl  Cl7  1  0.627  0.373  0.750  1.0
  Cl  Cl8  1  0.820  0.195  0.500  1.0
  Cl  Cl9  1  0.180  0.805  0.500  1.0
  Cl  Cl10  1  0.373  0.627  0.250  1.0
  Cl  Cl11  1  0.195  0.820  0.000  1.0
  Cl  Cl12  1  0.210  0.273  0.905  1.0
  Cl  Cl13  1  0.273  0.210  0.405  1.0
[/CIF]
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The structure described by BaYCl5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent Cl(1), two equivalent Cl(3), and six equivalent Cl(2) atoms. Y(1) is bonded in a 8-coordinate geometry to two equivalent Cl(2), two equivalent Cl(3), and four equivalent Cl(1) atoms. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent Y(1) atoms. In the second Cl site, Cl(2) is bonded to three equivalent Ba(1) and one Y(1) atom to form a mixture of corner and edge-sharing ClBa3Y tetrahedra. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_BaYCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.075
_cell_length_b   10.075
_cell_length_c   6.880
_cell_angle_alpha   89.120
_cell_angle_beta   89.120
_cell_angle_gamma   147.845
_symmetry_Int_Tables_number   1
_cell_volume   371.115
_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  0.076  0.924  0.750  1.0
  Y  Y3  1  0.924  0.076  0.250  1.0
  Cl  Cl4  1  0.727  0.790  0.595  1.0
  Cl  Cl5  1  0.790  0.727  0.095  1.0
  Cl  Cl6  1  0.805  0.180  1.000  1.0
  Cl  Cl7  1  0.627  0.373  0.750  1.0
  Cl  Cl8  1  0.820  0.195  0.500  1.0
  Cl  Cl9  1  0.180  0.805  0.500  1.0
  Cl  Cl10  1  0.373  0.627  0.250  1.0
  Cl  Cl11  1  0.195  0.820  0.000  1.0
  Cl  Cl12  1  0.210  0.273  0.905  1.0
  Cl  Cl13  1  0.273  0.210  0.405  1.0
[/CIF]
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