The crystal structure described by BaLaCl5 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 La(1)Cl6 octahedra, edges with two equivalent La(1)Cl6 octahedra, and edges with two equivalent Ba(1)Cl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-39°. La(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form LaCl6 octahedra that share corners with two equivalent La(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 36°. 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 La(1) atom. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one La(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal planar geometry to one Ba(1) and two equivalent La(1) atoms. is represented by the CIF file [CIF]
data_BaLaCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.815
_cell_length_b   7.815
_cell_length_c   10.806
_cell_angle_alpha   69.866
_cell_angle_beta   69.866
_cell_angle_gamma   71.384
_symmetry_Int_Tables_number   1
_cell_volume   566.514
_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  0.455  0.545  0.250  1.0
  Ba  Ba1  1  0.545  0.455  0.750  1.0
  La  La2  1  0.000  0.000  0.500  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  Cl  Cl4  1  0.742  0.785  0.122  1.0
  Cl  Cl5  1  0.706  0.317  0.030  1.0
  Cl  Cl6  1  0.785  0.742  0.622  1.0
  Cl  Cl7  1  0.097  0.903  0.250  1.0
  Cl  Cl8  1  0.683  0.294  0.470  1.0
  Cl  Cl9  1  0.317  0.706  0.530  1.0
  Cl  Cl10  1  0.903  0.097  0.750  1.0
  Cl  Cl11  1  0.215  0.258  0.378  1.0
  Cl  Cl12  1  0.294  0.683  0.970  1.0
  Cl  Cl13  1  0.258  0.215  0.878  1.0
[/CIF]
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The crystal structure described by BaLaCl5 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 La(1)Cl6 octahedra, edges with two equivalent La(1)Cl6 octahedra, and edges with two equivalent Ba(1)Cl7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 2-39°. La(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form LaCl6 octahedra that share corners with two equivalent La(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 36°. 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 La(1) atom. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one La(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal planar geometry to one Ba(1) and two equivalent La(1) atoms. is represented by the CIF file [CIF]
data_BaLaCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.815
_cell_length_b   7.815
_cell_length_c   10.806
_cell_angle_alpha   69.866
_cell_angle_beta   69.866
_cell_angle_gamma   71.384
_symmetry_Int_Tables_number   1
_cell_volume   566.514
_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  0.455  0.545  0.250  1.0
  Ba  Ba1  1  0.545  0.455  0.750  1.0
  La  La2  1  0.000  0.000  0.500  1.0
  La  La3  1  0.000  0.000  0.000  1.0
  Cl  Cl4  1  0.742  0.785  0.122  1.0
  Cl  Cl5  1  0.706  0.317  0.030  1.0
  Cl  Cl6  1  0.785  0.742  0.622  1.0
  Cl  Cl7  1  0.097  0.903  0.250  1.0
  Cl  Cl8  1  0.683  0.294  0.470  1.0
  Cl  Cl9  1  0.317  0.706  0.530  1.0
  Cl  Cl10  1  0.903  0.097  0.750  1.0
  Cl  Cl11  1  0.215  0.258  0.378  1.0
  Cl  Cl12  1  0.294  0.683  0.970  1.0
  Cl  Cl13  1  0.258  0.215  0.878  1.0
[/CIF]
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