The crystal structure described by BaLa2Br8 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 4-coordinate geometry to four equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent Br(2) and four equivalent Br(4) atoms. La(1) is bonded to one Br(4), two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form a mixture of edge and corner-sharing LaBr7 pentagonal bipyramids. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent La(1) atoms. In the second Br site, Br(2) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2) and two equivalent La(1) atoms. In the third Br site, Br(3) is bonded in a bent 120 degrees geometry to two equivalent La(1) atoms. In the fourth Br site, Br(4) is bonded in a bent 120 degrees geometry to one Ba(2) and one La(1) atom. is represented by the CIF file [CIF]
data_BaLa2Br8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.706
_cell_length_b   10.706
_cell_length_c   10.706
_cell_angle_alpha   98.744
_cell_angle_beta   98.744
_cell_angle_gamma   134.103
_symmetry_Int_Tables_number   1
_cell_volume   811.318
_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  0.000  0.000  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  La  La2  1  0.583  0.237  0.926  1.0
  La  La3  1  0.763  0.690  0.347  1.0
  La  La4  1  0.343  0.417  0.653  1.0
  La  La5  1  0.310  0.657  0.074  1.0
  Br  Br6  1  0.245  0.148  0.810  1.0
  Br  Br7  1  0.667  0.456  0.735  1.0
  Br  Br8  1  0.257  0.839  0.924  1.0
  Br  Br9  1  0.161  0.085  0.418  1.0
  Br  Br10  1  0.544  0.025  0.695  1.0
  Br  Br11  1  0.975  0.671  0.519  1.0
  Br  Br12  1  0.068  0.333  0.789  1.0
  Br  Br13  1  0.565  0.755  0.903  1.0
  Br  Br14  1  0.852  0.661  0.097  1.0
  Br  Br15  1  0.544  0.279  0.211  1.0
  Br  Br16  1  0.152  0.456  0.481  1.0
  Br  Br17  1  0.329  0.848  0.305  1.0
  Br  Br18  1  0.667  0.743  0.582  1.0
  Br  Br19  1  0.915  0.333  0.076  1.0
  Br  Br20  1  0.721  0.932  0.265  1.0
  Br  Br21  1  0.339  0.435  0.190  1.0
[/CIF]
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The crystal structure described by BaLa2Br8 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 4-coordinate geometry to four equivalent Br(1) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to four equivalent Br(2) and four equivalent Br(4) atoms. La(1) is bonded to one Br(4), two equivalent Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form a mixture of edge and corner-sharing LaBr7 pentagonal bipyramids. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent La(1) atoms. In the second Br site, Br(2) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2) and two equivalent La(1) atoms. In the third Br site, Br(3) is bonded in a bent 120 degrees geometry to two equivalent La(1) atoms. In the fourth Br site, Br(4) is bonded in a bent 120 degrees geometry to one Ba(2) and one La(1) atom. is represented by the CIF file [CIF]
data_BaLa2Br8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.706
_cell_length_b   10.706
_cell_length_c   10.706
_cell_angle_alpha   98.744
_cell_angle_beta   98.744
_cell_angle_gamma   134.103
_symmetry_Int_Tables_number   1
_cell_volume   811.318
_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  0.000  0.000  1.0
  Ba  Ba1  1  0.750  0.250  0.500  1.0
  La  La2  1  0.583  0.237  0.926  1.0
  La  La3  1  0.763  0.690  0.347  1.0
  La  La4  1  0.343  0.417  0.653  1.0
  La  La5  1  0.310  0.657  0.074  1.0
  Br  Br6  1  0.245  0.148  0.810  1.0
  Br  Br7  1  0.667  0.456  0.735  1.0
  Br  Br8  1  0.257  0.839  0.924  1.0
  Br  Br9  1  0.161  0.085  0.418  1.0
  Br  Br10  1  0.544  0.025  0.695  1.0
  Br  Br11  1  0.975  0.671  0.519  1.0
  Br  Br12  1  0.068  0.333  0.789  1.0
  Br  Br13  1  0.565  0.755  0.903  1.0
  Br  Br14  1  0.852  0.661  0.097  1.0
  Br  Br15  1  0.544  0.279  0.211  1.0
  Br  Br16  1  0.152  0.456  0.481  1.0
  Br  Br17  1  0.329  0.848  0.305  1.0
  Br  Br18  1  0.667  0.743  0.582  1.0
  Br  Br19  1  0.915  0.333  0.076  1.0
  Br  Br20  1  0.721  0.932  0.265  1.0
  Br  Br21  1  0.339  0.435  0.190  1.0
[/CIF]
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