The crystal structure described by BaLaBr5 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded to one Br(1), one Br(4), two equivalent Br(5), and three equivalent Br(3) atoms to form distorted edge-sharing BaBr7 pentagonal bipyramids. La(1) is bonded in a 8-coordinate geometry to one Br(5), two equivalent Br(1), two equivalent Br(4), and three equivalent Br(2) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted T-shaped geometry to one Ba(1) and two equivalent La(1) atoms. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. In the third Br site, Br(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba(1) atoms. In the fourth Br site, Br(4) is bonded in a distorted T-shaped geometry to one Ba(1) and two equivalent La(1) atoms. In the fifth Br site, Br(5) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one La(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLaBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.497
_cell_length_b   8.209
_cell_length_c   14.275
_cell_angle_alpha   86.692
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   526.023
_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  0.545  0.654  1.0
  Ba  Ba1  1  0.250  0.455  0.346  1.0
  La  La2  1  0.250  0.955  0.844  1.0
  La  La3  1  0.750  0.045  0.156  1.0
  Br  Br4  1  0.750  0.957  0.693  1.0
  Br  Br5  1  0.250  0.856  0.062  1.0
  Br  Br6  1  0.250  0.700  0.519  1.0
  Br  Br7  1  0.750  0.687  0.883  1.0
  Br  Br8  1  0.750  0.699  0.252  1.0
  Br  Br9  1  0.250  0.301  0.748  1.0
  Br  Br10  1  0.250  0.313  0.117  1.0
  Br  Br11  1  0.750  0.300  0.481  1.0
  Br  Br12  1  0.750  0.144  0.938  1.0
  Br  Br13  1  0.250  0.043  0.307  1.0
[/CIF]
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The crystal structure described by BaLaBr5 crystallizes in the monoclinic P2_1/m space group. Ba(1) is bonded to one Br(1), one Br(4), two equivalent Br(5), and three equivalent Br(3) atoms to form distorted edge-sharing BaBr7 pentagonal bipyramids. La(1) is bonded in a 8-coordinate geometry to one Br(5), two equivalent Br(1), two equivalent Br(4), and three equivalent Br(2) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted T-shaped geometry to one Ba(1) and two equivalent La(1) atoms. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. In the third Br site, Br(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ba(1) atoms. In the fourth Br site, Br(4) is bonded in a distorted T-shaped geometry to one Ba(1) and two equivalent La(1) atoms. In the fifth Br site, Br(5) is bonded in a distorted T-shaped geometry to two equivalent Ba(1) and one La(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaLaBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.497
_cell_length_b   8.209
_cell_length_c   14.275
_cell_angle_alpha   86.692
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   526.023
_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  0.545  0.654  1.0
  Ba  Ba1  1  0.250  0.455  0.346  1.0
  La  La2  1  0.250  0.955  0.844  1.0
  La  La3  1  0.750  0.045  0.156  1.0
  Br  Br4  1  0.750  0.957  0.693  1.0
  Br  Br5  1  0.250  0.856  0.062  1.0
  Br  Br6  1  0.250  0.700  0.519  1.0
  Br  Br7  1  0.750  0.687  0.883  1.0
  Br  Br8  1  0.750  0.699  0.252  1.0
  Br  Br9  1  0.250  0.301  0.748  1.0
  Br  Br10  1  0.250  0.313  0.117  1.0
  Br  Br11  1  0.750  0.300  0.481  1.0
  Br  Br12  1  0.750  0.144  0.938  1.0
  Br  Br13  1  0.250  0.043  0.307  1.0
[/CIF]
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