The material structure described by Ba3La2Cl12 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent Cl(2), two equivalent Cl(3), two equivalent Cl(4), and two equivalent Cl(5) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to one Cl(2), one Cl(3), one Cl(4), one Cl(5), two equivalent Cl(1), and two equivalent Cl(6) atoms. La(1) is bonded in a distorted body-centered cubic geometry to one Cl(1), one Cl(3), one Cl(4), one Cl(6), two equivalent Cl(2), and two equivalent Cl(5) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(2) and one La(1) atom. In the second Cl site, Cl(2) is bonded to one Ba(1), one Ba(2), and two equivalent La(1) atoms to form a mixture of corner and edge-sharing ClBa2La2 tetrahedra. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one La(1) atom. In the fourth Cl site, Cl(4) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one La(1) atom. In the fifth Cl site, Cl(5) is bonded to one Ba(1), one Ba(2), and two equivalent La(1) atoms to form a mixture of corner and edge-sharing ClBa2La2 tetrahedra. In the sixth Cl site, Cl(6) is bonded in a trigonal planar geometry to two equivalent Ba(2) and one La(1) atom. is represented by the CIF file [CIF]
data_Ba3La2Cl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.998
_cell_length_b   8.998
_cell_length_c   15.939
_cell_angle_alpha   79.388
_cell_angle_beta   79.388
_cell_angle_gamma   109.929
_symmetry_Int_Tables_number   1
_cell_volume   1149.024
_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  0.870  0.130  0.250  1.0
  Ba  Ba1  1  0.786  0.539  0.420  1.0
  Ba  Ba2  1  0.539  0.786  0.920  1.0
  Ba  Ba3  1  0.461  0.214  0.080  1.0
  Ba  Ba4  1  0.214  0.461  0.580  1.0
  Ba  Ba5  1  0.130  0.870  0.750  1.0
  La  La6  1  0.951  0.701  0.090  1.0
  La  La7  1  0.701  0.951  0.590  1.0
  La  La8  1  0.299  0.049  0.410  1.0
  La  La9  1  0.049  0.299  0.910  1.0
  Cl  Cl10  1  0.388  0.409  0.917  1.0
  Cl  Cl11  1  0.060  0.096  0.073  1.0
  Cl  Cl12  1  0.591  0.612  0.583  1.0
  Cl  Cl13  1  0.502  0.994  0.740  1.0
  Cl  Cl14  1  0.794  0.763  0.243  1.0
  Cl  Cl15  1  0.157  0.644  0.925  1.0
  Cl  Cl16  1  0.904  0.940  0.427  1.0
  Cl  Cl17  1  0.644  0.157  0.425  1.0
  Cl  Cl18  1  0.994  0.502  0.240  1.0
  Cl  Cl19  1  0.705  0.146  0.930  1.0
  Cl  Cl20  1  0.237  0.206  0.257  1.0
  Cl  Cl21  1  0.854  0.295  0.570  1.0
  Cl  Cl22  1  0.146  0.705  0.430  1.0
  Cl  Cl23  1  0.763  0.794  0.743  1.0
  Cl  Cl24  1  0.295  0.854  0.070  1.0
  Cl  Cl25  1  0.006  0.498  0.760  1.0
  Cl  Cl26  1  0.356  0.843  0.575  1.0
  Cl  Cl27  1  0.096  0.060  0.573  1.0
  Cl  Cl28  1  0.843  0.356  0.075  1.0
  Cl  Cl29  1  0.206  0.237  0.757  1.0
  Cl  Cl30  1  0.498  0.006  0.260  1.0
  Cl  Cl31  1  0.409  0.388  0.417  1.0
  Cl  Cl32  1  0.940  0.904  0.927  1.0
  Cl  Cl33  1  0.612  0.591  0.083  1.0
[/CIF]
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The material structure described by Ba3La2Cl12 crystallizes in the monoclinic C2/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a body-centered cubic geometry to two equivalent Cl(2), two equivalent Cl(3), two equivalent Cl(4), and two equivalent Cl(5) atoms. In the second Ba site, Ba(2) is bonded in a body-centered cubic geometry to one Cl(2), one Cl(3), one Cl(4), one Cl(5), two equivalent Cl(1), and two equivalent Cl(6) atoms. La(1) is bonded in a distorted body-centered cubic geometry to one Cl(1), one Cl(3), one Cl(4), one Cl(6), two equivalent Cl(2), and two equivalent Cl(5) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to two equivalent Ba(2) and one La(1) atom. In the second Cl site, Cl(2) is bonded to one Ba(1), one Ba(2), and two equivalent La(1) atoms to form a mixture of corner and edge-sharing ClBa2La2 tetrahedra. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one La(1) atom. In the fourth Cl site, Cl(4) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one La(1) atom. In the fifth Cl site, Cl(5) is bonded to one Ba(1), one Ba(2), and two equivalent La(1) atoms to form a mixture of corner and edge-sharing ClBa2La2 tetrahedra. In the sixth Cl site, Cl(6) is bonded in a trigonal planar geometry to two equivalent Ba(2) and one La(1) atom. is represented by the CIF file [CIF]
data_Ba3La2Cl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.998
_cell_length_b   8.998
_cell_length_c   15.939
_cell_angle_alpha   79.388
_cell_angle_beta   79.388
_cell_angle_gamma   109.929
_symmetry_Int_Tables_number   1
_cell_volume   1149.024
_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  0.870  0.130  0.250  1.0
  Ba  Ba1  1  0.786  0.539  0.420  1.0
  Ba  Ba2  1  0.539  0.786  0.920  1.0
  Ba  Ba3  1  0.461  0.214  0.080  1.0
  Ba  Ba4  1  0.214  0.461  0.580  1.0
  Ba  Ba5  1  0.130  0.870  0.750  1.0
  La  La6  1  0.951  0.701  0.090  1.0
  La  La7  1  0.701  0.951  0.590  1.0
  La  La8  1  0.299  0.049  0.410  1.0
  La  La9  1  0.049  0.299  0.910  1.0
  Cl  Cl10  1  0.388  0.409  0.917  1.0
  Cl  Cl11  1  0.060  0.096  0.073  1.0
  Cl  Cl12  1  0.591  0.612  0.583  1.0
  Cl  Cl13  1  0.502  0.994  0.740  1.0
  Cl  Cl14  1  0.794  0.763  0.243  1.0
  Cl  Cl15  1  0.157  0.644  0.925  1.0
  Cl  Cl16  1  0.904  0.940  0.427  1.0
  Cl  Cl17  1  0.644  0.157  0.425  1.0
  Cl  Cl18  1  0.994  0.502  0.240  1.0
  Cl  Cl19  1  0.705  0.146  0.930  1.0
  Cl  Cl20  1  0.237  0.206  0.257  1.0
  Cl  Cl21  1  0.854  0.295  0.570  1.0
  Cl  Cl22  1  0.146  0.705  0.430  1.0
  Cl  Cl23  1  0.763  0.794  0.743  1.0
  Cl  Cl24  1  0.295  0.854  0.070  1.0
  Cl  Cl25  1  0.006  0.498  0.760  1.0
  Cl  Cl26  1  0.356  0.843  0.575  1.0
  Cl  Cl27  1  0.096  0.060  0.573  1.0
  Cl  Cl28  1  0.843  0.356  0.075  1.0
  Cl  Cl29  1  0.206  0.237  0.757  1.0
  Cl  Cl30  1  0.498  0.006  0.260  1.0
  Cl  Cl31  1  0.409  0.388  0.417  1.0
  Cl  Cl32  1  0.940  0.904  0.927  1.0
  Cl  Cl33  1  0.612  0.591  0.083  1.0
[/CIF]
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