The crystal structure described by BaLa2Cl8 crystallizes in the tetragonal I-4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent Cl(2) and four equivalent Cl(3) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent Cl(1) atoms. La(1) is bonded to one Cl(2), two equivalent Cl(1), two equivalent Cl(3), and two equivalent Cl(4) atoms to form a mixture of distorted corner and edge-sharing LaCl7 pentagonal bipyramids. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one Ba(2) and two equivalent La(1) atoms. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to one Ba(1) and one La(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent La(1) atoms. In the fourth Cl site, Cl(4) is bonded in a bent 120 degrees geometry to two equivalent La(1) atoms. is represented by the CIF card [CIF]
data_BaLa2Cl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.157
_cell_length_b   10.157
_cell_length_c   10.157
_cell_angle_alpha   98.907
_cell_angle_beta   98.907
_cell_angle_gamma   133.657
_symmetry_Int_Tables_number   1
_cell_volume   696.992
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.311  0.658  0.074  1.0
  La  La3  1  0.342  0.416  0.653  1.0
  La  La4  1  0.763  0.689  0.347  1.0
  La  La5  1  0.584  0.237  0.926  1.0
  Cl  Cl6  1  0.340  0.434  0.187  1.0
  Cl  Cl7  1  0.146  0.448  0.479  1.0
  Cl  Cl8  1  0.333  0.854  0.302  1.0
  Cl  Cl9  1  0.548  0.284  0.211  1.0
  Cl  Cl10  1  0.919  0.336  0.071  1.0
  Cl  Cl11  1  0.073  0.337  0.789  1.0
  Cl  Cl12  1  0.716  0.927  0.264  1.0
  Cl  Cl13  1  0.152  0.081  0.417  1.0
  Cl  Cl14  1  0.265  0.848  0.929  1.0
  Cl  Cl15  1  0.847  0.660  0.095  1.0
  Cl  Cl16  1  0.664  0.735  0.583  1.0
  Cl  Cl17  1  0.566  0.753  0.905  1.0
  Cl  Cl18  1  0.247  0.153  0.813  1.0
  Cl  Cl19  1  0.552  0.031  0.698  1.0
  Cl  Cl20  1  0.969  0.667  0.521  1.0
  Cl  Cl21  1  0.663  0.452  0.736  1.0
[/CIF]
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The crystal structure described by BaLa2Cl8 crystallizes in the tetragonal I-4 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to four equivalent Cl(2) and four equivalent Cl(3) atoms. In the second Ba site, Ba(2) is bonded in a 4-coordinate geometry to four equivalent Cl(1) atoms. La(1) is bonded to one Cl(2), two equivalent Cl(1), two equivalent Cl(3), and two equivalent Cl(4) atoms to form a mixture of distorted corner and edge-sharing LaCl7 pentagonal bipyramids. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one Ba(2) and two equivalent La(1) atoms. In the second Cl site, Cl(2) is bonded in a bent 120 degrees geometry to one Ba(1) and one La(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1) and two equivalent La(1) atoms. In the fourth Cl site, Cl(4) is bonded in a bent 120 degrees geometry to two equivalent La(1) atoms. is represented by the CIF card [CIF]
data_BaLa2Cl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.157
_cell_length_b   10.157
_cell_length_c   10.157
_cell_angle_alpha   98.907
_cell_angle_beta   98.907
_cell_angle_gamma   133.657
_symmetry_Int_Tables_number   1
_cell_volume   696.992
_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  0.750  0.250  0.500  1.0
  Ba  Ba1  1  0.000  0.000  0.000  1.0
  La  La2  1  0.311  0.658  0.074  1.0
  La  La3  1  0.342  0.416  0.653  1.0
  La  La4  1  0.763  0.689  0.347  1.0
  La  La5  1  0.584  0.237  0.926  1.0
  Cl  Cl6  1  0.340  0.434  0.187  1.0
  Cl  Cl7  1  0.146  0.448  0.479  1.0
  Cl  Cl8  1  0.333  0.854  0.302  1.0
  Cl  Cl9  1  0.548  0.284  0.211  1.0
  Cl  Cl10  1  0.919  0.336  0.071  1.0
  Cl  Cl11  1  0.073  0.337  0.789  1.0
  Cl  Cl12  1  0.716  0.927  0.264  1.0
  Cl  Cl13  1  0.152  0.081  0.417  1.0
  Cl  Cl14  1  0.265  0.848  0.929  1.0
  Cl  Cl15  1  0.847  0.660  0.095  1.0
  Cl  Cl16  1  0.664  0.735  0.583  1.0
  Cl  Cl17  1  0.566  0.753  0.905  1.0
  Cl  Cl18  1  0.247  0.153  0.813  1.0
  Cl  Cl19  1  0.552  0.031  0.698  1.0
  Cl  Cl20  1  0.969  0.667  0.521  1.0
  Cl  Cl21  1  0.663  0.452  0.736  1.0
[/CIF]
.