The crystal structure described by La4B4Br5 crystallizes in the monoclinic C2/m space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one B(2), one B(3), two equivalent B(1), one Br(4), two equivalent Br(1), and two equivalent Br(2) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent B(3), one Br(1), one Br(4), and two equivalent Br(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one B(2), one B(3), two equivalent B(1), one Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent B(2), one Br(2), one Br(3), and two equivalent Br(6) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one B(1), one B(2), and one B(3) atom. In the second B site, B(2) is bonded in a 7-coordinate geometry to one La(1), one La(3), two equivalent La(4), one B(3), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 7-coordinate geometry to one La(1), one La(3), two equivalent La(2), one B(2), and two equivalent B(1) atoms. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted T-shaped geometry to one La(2) and two equivalent La(1) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one La(3), one La(4), and two equivalent La(1) atoms. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one La(4) and two equivalent La(3) atoms. In the fourth Br site, Br(4) is bonded in a see-saw-like geometry to one La(1), one La(2), and two equivalent La(3) atoms. In the fifth Br site, Br(5) is bonded in a square co-planar geometry to four equivalent La(2) atoms. In the sixth Br site, Br(6) is bonded in a square co-planar geometry to four equivalent La(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4B4Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.423
_cell_length_b   9.423
_cell_length_c   19.550
_cell_angle_alpha   64.443
_cell_angle_beta   64.443
_cell_angle_gamma   26.432
_symmetry_Int_Tables_number   1
_cell_volume   692.614
_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
  La  La0  1  0.611  0.611  0.727  1.0
  La  La1  1  0.389  0.389  0.273  1.0
  La  La2  1  0.994  0.994  0.628  1.0
  La  La3  1  0.006  0.006  0.372  1.0
  La  La4  1  0.314  0.314  0.802  1.0
  La  La5  1  0.686  0.686  0.198  1.0
  La  La6  1  0.930  0.930  0.911  1.0
  La  La7  1  0.070  0.070  0.089  1.0
  B  B8  1  0.145  0.776  0.770  1.0
  B  B9  1  0.224  0.855  0.230  1.0
  B  B10  1  0.855  0.224  0.230  1.0
  B  B11  1  0.776  0.145  0.770  1.0
  B  B12  1  0.449  0.449  0.823  1.0
  B  B13  1  0.551  0.551  0.177  1.0
  B  B14  1  0.472  0.472  0.716  1.0
  B  B15  1  0.528  0.528  0.284  1.0
  Br  Br16  1  0.173  0.173  0.599  1.0
  Br  Br17  1  0.827  0.827  0.401  1.0
  Br  Br18  1  0.126  0.126  0.833  1.0
  Br  Br19  1  0.874  0.874  0.167  1.0
  Br  Br20  1  0.742  0.742  0.928  1.0
  Br  Br21  1  0.258  0.258  0.072  1.0
  Br  Br22  1  0.805  0.805  0.687  1.0
  Br  Br23  1  0.195  0.195  0.313  1.0
  Br  Br24  1  0.500  0.500  0.500  1.0
  Br  Br25  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by La4B4Br5 crystallizes in the monoclinic C2/m space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one B(2), one B(3), two equivalent B(1), one Br(4), two equivalent Br(1), and two equivalent Br(2) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent B(3), one Br(1), one Br(4), and two equivalent Br(5) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to one B(2), one B(3), two equivalent B(1), one Br(2), two equivalent Br(3), and two equivalent Br(4) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to two equivalent B(1), two equivalent B(2), one Br(2), one Br(3), and two equivalent Br(6) atoms. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one B(1), one B(2), and one B(3) atom. In the second B site, B(2) is bonded in a 7-coordinate geometry to one La(1), one La(3), two equivalent La(4), one B(3), and two equivalent B(1) atoms. In the third B site, B(3) is bonded in a 7-coordinate geometry to one La(1), one La(3), two equivalent La(2), one B(2), and two equivalent B(1) atoms. There are six inequivalent Br sites. In the first Br site, Br(1) is bonded in a distorted T-shaped geometry to one La(2) and two equivalent La(1) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to one La(3), one La(4), and two equivalent La(1) atoms. In the third Br site, Br(3) is bonded in a 3-coordinate geometry to one La(4) and two equivalent La(3) atoms. In the fourth Br site, Br(4) is bonded in a see-saw-like geometry to one La(1), one La(2), and two equivalent La(3) atoms. In the fifth Br site, Br(5) is bonded in a square co-planar geometry to four equivalent La(2) atoms. In the sixth Br site, Br(6) is bonded in a square co-planar geometry to four equivalent La(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4B4Br5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.423
_cell_length_b   9.423
_cell_length_c   19.550
_cell_angle_alpha   64.443
_cell_angle_beta   64.443
_cell_angle_gamma   26.432
_symmetry_Int_Tables_number   1
_cell_volume   692.614
_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
  La  La0  1  0.611  0.611  0.727  1.0
  La  La1  1  0.389  0.389  0.273  1.0
  La  La2  1  0.994  0.994  0.628  1.0
  La  La3  1  0.006  0.006  0.372  1.0
  La  La4  1  0.314  0.314  0.802  1.0
  La  La5  1  0.686  0.686  0.198  1.0
  La  La6  1  0.930  0.930  0.911  1.0
  La  La7  1  0.070  0.070  0.089  1.0
  B  B8  1  0.145  0.776  0.770  1.0
  B  B9  1  0.224  0.855  0.230  1.0
  B  B10  1  0.855  0.224  0.230  1.0
  B  B11  1  0.776  0.145  0.770  1.0
  B  B12  1  0.449  0.449  0.823  1.0
  B  B13  1  0.551  0.551  0.177  1.0
  B  B14  1  0.472  0.472  0.716  1.0
  B  B15  1  0.528  0.528  0.284  1.0
  Br  Br16  1  0.173  0.173  0.599  1.0
  Br  Br17  1  0.827  0.827  0.401  1.0
  Br  Br18  1  0.126  0.126  0.833  1.0
  Br  Br19  1  0.874  0.874  0.167  1.0
  Br  Br20  1  0.742  0.742  0.928  1.0
  Br  Br21  1  0.258  0.258  0.072  1.0
  Br  Br22  1  0.805  0.805  0.687  1.0
  Br  Br23  1  0.195  0.195  0.313  1.0
  Br  Br24  1  0.500  0.500  0.500  1.0
  Br  Br25  1  0.500  0.500  0.000  1.0
[/CIF]
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