The structure described by BaYCl5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded to one Cl(3), two equivalent Cl(1), and four equivalent Cl(2) atoms to form BaCl7 pentagonal bipyramids that share corners with four equivalent Y(1)Cl6 octahedra, edges with two equivalent Y(1)Cl6 octahedra, and edges with two equivalent Ba(1)Cl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-38°. Y(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form YCl6 octahedra that share corners with two equivalent Y(1)Cl6 octahedra, corners with four equivalent Ba(1)Cl7 pentagonal bipyramids, and edges with two equivalent Ba(1)Cl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to one Ba(1) and one Y(1) atom. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Y(1) atom. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one 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   7.637
_cell_length_b   7.637
_cell_length_c   10.477
_cell_angle_alpha   69.798
_cell_angle_beta   69.798
_cell_angle_gamma   70.619
_symmetry_Int_Tables_number   1
_cell_volume   522.193
_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  0.552  0.448  0.250  1.0
  Ba  Ba1  1  0.448  0.552  0.750  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Y  Y3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.790  0.749  0.119  1.0
  Cl  Cl5  1  0.287  0.689  0.472  1.0
  Cl  Cl6  1  0.749  0.790  0.619  1.0
  Cl  Cl7  1  0.923  0.077  0.250  1.0
  Cl  Cl8  1  0.311  0.713  0.028  1.0
  Cl  Cl9  1  0.689  0.287  0.972  1.0
  Cl  Cl10  1  0.077  0.923  0.750  1.0
  Cl  Cl11  1  0.251  0.210  0.381  1.0
  Cl  Cl12  1  0.713  0.311  0.528  1.0
  Cl  Cl13  1  0.210  0.251  0.881  1.0
[/CIF]
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The structure described by BaYCl5 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded to one Cl(3), two equivalent Cl(1), and four equivalent Cl(2) atoms to form BaCl7 pentagonal bipyramids that share corners with four equivalent Y(1)Cl6 octahedra, edges with two equivalent Y(1)Cl6 octahedra, and edges with two equivalent Ba(1)Cl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-38°. Y(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form YCl6 octahedra that share corners with two equivalent Y(1)Cl6 octahedra, corners with four equivalent Ba(1)Cl7 pentagonal bipyramids, and edges with two equivalent Ba(1)Cl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 29°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to one Ba(1) and one Y(1) atom. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Y(1) atom. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one 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   7.637
_cell_length_b   7.637
_cell_length_c   10.477
_cell_angle_alpha   69.798
_cell_angle_beta   69.798
_cell_angle_gamma   70.619
_symmetry_Int_Tables_number   1
_cell_volume   522.193
_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  0.552  0.448  0.250  1.0
  Ba  Ba1  1  0.448  0.552  0.750  1.0
  Y  Y2  1  0.000  0.000  0.000  1.0
  Y  Y3  1  0.000  0.000  0.500  1.0
  Cl  Cl4  1  0.790  0.749  0.119  1.0
  Cl  Cl5  1  0.287  0.689  0.472  1.0
  Cl  Cl6  1  0.749  0.790  0.619  1.0
  Cl  Cl7  1  0.923  0.077  0.250  1.0
  Cl  Cl8  1  0.311  0.713  0.028  1.0
  Cl  Cl9  1  0.689  0.287  0.972  1.0
  Cl  Cl10  1  0.077  0.923  0.750  1.0
  Cl  Cl11  1  0.251  0.210  0.381  1.0
  Cl  Cl12  1  0.713  0.311  0.528  1.0
  Cl  Cl13  1  0.210  0.251  0.881  1.0
[/CIF]
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