The crystal structure described by BaLaBr5 crystallizes in the monoclinic P2_1/m space group. Ba(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. La(1) is bonded in a 7-coordinate geometry to one Br(1), one Br(4), two equivalent Br(5), and three equivalent Br(3) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one La(1) atom. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to three equivalent Ba(1) atoms. In the third Br site, Br(3) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one La(1) atom. In the fifth Br site, Br(5) is bonded in a distorted water-like geometry to one Ba(1) and two equivalent La(1) atoms. is represented by the CIF file [CIF]
data_BaLaBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.692
_cell_length_b   8.352
_cell_length_c   13.836
_cell_angle_alpha   88.589
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   542.060
_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  0.250  0.938  0.845  1.0
  Ba  Ba1  1  0.750  0.062  0.155  1.0
  La  La2  1  0.750  0.568  0.652  1.0
  La  La3  1  0.250  0.432  0.348  1.0
  Br  Br4  1  0.750  0.922  0.662  1.0
  Br  Br5  1  0.250  0.841  0.074  1.0
  Br  Br6  1  0.250  0.676  0.517  1.0
  Br  Br7  1  0.750  0.638  0.859  1.0
  Br  Br8  1  0.750  0.637  0.286  1.0
  Br  Br9  1  0.250  0.363  0.714  1.0
  Br  Br10  1  0.250  0.362  0.141  1.0
  Br  Br11  1  0.750  0.324  0.483  1.0
  Br  Br12  1  0.750  0.159  0.926  1.0
  Br  Br13  1  0.250  0.078  0.338  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 in a 8-coordinate geometry to one Br(5), two equivalent Br(1), two equivalent Br(4), and three equivalent Br(2) atoms. La(1) is bonded in a 7-coordinate geometry to one Br(1), one Br(4), two equivalent Br(5), and three equivalent Br(3) atoms. There are five inequivalent Br sites. In the first Br site, Br(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one La(1) atom. In the second Br site, Br(2) is bonded in a trigonal non-coplanar geometry to three equivalent Ba(1) atoms. In the third Br site, Br(3) is bonded in a trigonal non-coplanar geometry to three equivalent La(1) atoms. In the fourth Br site, Br(4) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one La(1) atom. In the fifth Br site, Br(5) is bonded in a distorted water-like geometry to one Ba(1) and two equivalent La(1) atoms. is represented by the CIF file [CIF]
data_BaLaBr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.692
_cell_length_b   8.352
_cell_length_c   13.836
_cell_angle_alpha   88.589
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   542.060
_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  0.250  0.938  0.845  1.0
  Ba  Ba1  1  0.750  0.062  0.155  1.0
  La  La2  1  0.750  0.568  0.652  1.0
  La  La3  1  0.250  0.432  0.348  1.0
  Br  Br4  1  0.750  0.922  0.662  1.0
  Br  Br5  1  0.250  0.841  0.074  1.0
  Br  Br6  1  0.250  0.676  0.517  1.0
  Br  Br7  1  0.750  0.638  0.859  1.0
  Br  Br8  1  0.750  0.637  0.286  1.0
  Br  Br9  1  0.250  0.363  0.714  1.0
  Br  Br10  1  0.250  0.362  0.141  1.0
  Br  Br11  1  0.750  0.324  0.483  1.0
  Br  Br12  1  0.750  0.159  0.926  1.0
  Br  Br13  1  0.250  0.078  0.338  1.0
[/CIF]
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