The structure described by BaY3Cl11 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded in a 7-coordinate geometry to one Cl(3), two equivalent Cl(1), and four equivalent Cl(2) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one Cl(2), one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(4) atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedral tilt angles range from 3-31°. In the second Y site, Y(2) is bonded to two equivalent Cl(6), two equivalent Cl(7), and two equivalent Cl(8) atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. There are nine inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the third Cl site, Cl(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and two equivalent Y(1) atoms. In the fourth Cl site, Cl(4) is bonded in a linear geometry to two equivalent Y(1) atoms. In the fifth Cl site, Cl(5) is bonded in a bent 150 degrees geometry to two equivalent Y(1) atoms. In the sixth Cl site, Cl(6) is bonded in a bent 150 degrees geometry to one Y(1) and one Y(2) atom. In the seventh Cl site, Cl(7) is bonded in a bent 150 degrees geometry to two equivalent Y(2) atoms. In the eighth Cl site, Cl(8) is bonded in a linear geometry to two equivalent Y(2) atoms. In the ninth Cl site, Cl(8) is bonded in a linear geometry to two equivalent Y(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaY3Cl11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.339
_cell_length_b   10.310
_cell_length_c   19.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1061.235
_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  0.000  0.250  0.014  1.0
  Ba  Ba1  1  0.000  0.750  0.986  1.0
  Y  Y2  1  0.000  0.501  0.236  1.0
  Y  Y3  1  0.000  0.999  0.236  1.0
  Y  Y4  1  0.000  0.500  0.500  1.0
  Y  Y5  1  0.000  0.000  0.500  1.0
  Y  Y6  1  0.000  0.499  0.764  1.0
  Y  Y7  1  0.000  0.001  0.764  1.0
  Cl  Cl8  1  0.500  0.250  0.069  1.0
  Cl  Cl9  1  0.000  0.537  0.101  1.0
  Cl  Cl10  1  0.000  0.963  0.101  1.0
  Cl  Cl11  1  0.000  0.250  0.203  1.0
  Cl  Cl12  1  0.500  0.504  0.239  1.0
  Cl  Cl13  1  0.500  0.996  0.239  1.0
  Cl  Cl14  1  0.000  0.750  0.268  1.0
  Cl  Cl15  1  0.000  0.431  0.368  1.0
  Cl  Cl16  1  0.000  0.069  0.368  1.0
  Cl  Cl17  1  0.000  0.750  0.464  1.0
  Cl  Cl18  1  0.500  0.500  0.500  1.0
  Cl  Cl19  1  0.500  0.000  0.500  1.0
  Cl  Cl20  1  0.000  0.250  0.536  1.0
  Cl  Cl21  1  0.000  0.569  0.632  1.0
  Cl  Cl22  1  0.000  0.931  0.632  1.0
  Cl  Cl23  1  0.000  0.250  0.732  1.0
  Cl  Cl24  1  0.500  0.496  0.761  1.0
  Cl  Cl25  1  0.500  0.004  0.761  1.0
  Cl  Cl26  1  0.000  0.750  0.797  1.0
  Cl  Cl27  1  0.000  0.463  0.899  1.0
  Cl  Cl28  1  0.000  0.037  0.899  1.0
  Cl  Cl29  1  0.500  0.750  0.931  1.0
[/CIF]
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The structure described by BaY3Cl11 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded in a 7-coordinate geometry to one Cl(3), two equivalent Cl(1), and four equivalent Cl(2) atoms. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one Cl(2), one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(4) atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedral tilt angles range from 3-31°. In the second Y site, Y(2) is bonded to two equivalent Cl(6), two equivalent Cl(7), and two equivalent Cl(8) atoms to form corner-sharing YCl6 octahedra. The corner-sharing octahedral tilt angles range from 0-31°. There are nine inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 150 degrees geometry to two equivalent Ba(1) atoms. In the second Cl site, Cl(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the third Cl site, Cl(3) is bonded in a distorted bent 150 degrees geometry to one Ba(1) and two equivalent Y(1) atoms. In the fourth Cl site, Cl(4) is bonded in a linear geometry to two equivalent Y(1) atoms. In the fifth Cl site, Cl(5) is bonded in a bent 150 degrees geometry to two equivalent Y(1) atoms. In the sixth Cl site, Cl(6) is bonded in a bent 150 degrees geometry to one Y(1) and one Y(2) atom. In the seventh Cl site, Cl(7) is bonded in a bent 150 degrees geometry to two equivalent Y(2) atoms. In the eighth Cl site, Cl(8) is bonded in a linear geometry to two equivalent Y(2) atoms. In the ninth Cl site, Cl(8) is bonded in a linear geometry to two equivalent Y(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaY3Cl11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.339
_cell_length_b   10.310
_cell_length_c   19.279
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1061.235
_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  0.000  0.250  0.014  1.0
  Ba  Ba1  1  0.000  0.750  0.986  1.0
  Y  Y2  1  0.000  0.501  0.236  1.0
  Y  Y3  1  0.000  0.999  0.236  1.0
  Y  Y4  1  0.000  0.500  0.500  1.0
  Y  Y5  1  0.000  0.000  0.500  1.0
  Y  Y6  1  0.000  0.499  0.764  1.0
  Y  Y7  1  0.000  0.001  0.764  1.0
  Cl  Cl8  1  0.500  0.250  0.069  1.0
  Cl  Cl9  1  0.000  0.537  0.101  1.0
  Cl  Cl10  1  0.000  0.963  0.101  1.0
  Cl  Cl11  1  0.000  0.250  0.203  1.0
  Cl  Cl12  1  0.500  0.504  0.239  1.0
  Cl  Cl13  1  0.500  0.996  0.239  1.0
  Cl  Cl14  1  0.000  0.750  0.268  1.0
  Cl  Cl15  1  0.000  0.431  0.368  1.0
  Cl  Cl16  1  0.000  0.069  0.368  1.0
  Cl  Cl17  1  0.000  0.750  0.464  1.0
  Cl  Cl18  1  0.500  0.500  0.500  1.0
  Cl  Cl19  1  0.500  0.000  0.500  1.0
  Cl  Cl20  1  0.000  0.250  0.536  1.0
  Cl  Cl21  1  0.000  0.569  0.632  1.0
  Cl  Cl22  1  0.000  0.931  0.632  1.0
  Cl  Cl23  1  0.000  0.250  0.732  1.0
  Cl  Cl24  1  0.500  0.496  0.761  1.0
  Cl  Cl25  1  0.500  0.004  0.761  1.0
  Cl  Cl26  1  0.000  0.750  0.797  1.0
  Cl  Cl27  1  0.000  0.463  0.899  1.0
  Cl  Cl28  1  0.000  0.037  0.899  1.0
  Cl  Cl29  1  0.500  0.750  0.931  1.0
[/CIF]
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