The material structure described by La3NiBr3 is Corundum-derived structured and crystallizes in the tetragonal I4_122 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent Ni(1) and four equivalent Br(2) atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second La site, La(2) is bonded to two equivalent Ni(1), two equivalent Br(1), and two equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. Ni(1) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form edge-sharing NiLa6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to four equivalent La(2) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to two equivalent La(1) and two equivalent La(2) atoms. is represented by the CIF file [CIF]
data_La3NiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.544
_cell_length_b   10.543
_cell_length_c   10.543
_cell_angle_alpha   107.279
_cell_angle_beta   107.270
_cell_angle_gamma   113.959
_symmetry_Int_Tables_number   1
_cell_volume   898.046
_cell_formula_units_Z   4
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  0.387  0.613  1.000  1.0
  La  La1  1  0.613  0.387  0.000  1.0
  La  La2  1  0.637  0.137  0.274  1.0
  La  La3  1  0.863  0.363  0.726  1.0
  La  La4  1  0.413  0.411  0.263  1.0
  La  La5  1  0.147  0.149  0.737  1.0
  La  La6  1  0.103  0.339  0.502  1.0
  La  La7  1  0.838  0.601  0.498  1.0
  La  La8  1  0.589  0.587  0.737  1.0
  La  La9  1  0.851  0.853  0.263  1.0
  La  La10  1  0.661  0.897  0.498  1.0
  La  La11  1  0.399  0.163  0.502  1.0
  Ni  Ni12  1  0.627  0.627  0.253  1.0
  Ni  Ni13  1  0.373  0.373  0.747  1.0
  Ni  Ni14  1  0.877  0.123  0.500  1.0
  Ni  Ni15  1  0.623  0.377  0.500  1.0
  Br  Br16  1  0.369  0.631  0.500  1.0
  Br  Br17  1  0.131  0.869  0.500  1.0
  Br  Br18  1  0.119  0.119  0.238  1.0
  Br  Br19  1  0.881  0.881  0.762  1.0
  Br  Br20  1  0.887  0.637  0.996  1.0
  Br  Br21  1  0.641  0.891  0.004  1.0
  Br  Br22  1  0.609  0.113  0.750  1.0
  Br  Br23  1  0.363  0.859  0.250  1.0
  Br  Br24  1  0.363  0.113  0.004  1.0
  Br  Br25  1  0.109  0.359  0.996  1.0
  Br  Br26  1  0.887  0.391  0.250  1.0
  Br  Br27  1  0.141  0.637  0.750  1.0
[/CIF]
.
The material structure described by La3NiBr3 is Corundum-derived structured and crystallizes in the tetragonal I4_122 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded to two equivalent Ni(1) and four equivalent Br(2) atoms to form a mixture of corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second La site, La(2) is bonded to two equivalent Ni(1), two equivalent Br(1), and two equivalent Br(2) atoms to form a mixture of distorted corner and edge-sharing LaNi2Br4 octahedra. The corner-sharing octahedral tilt angles range from 4-12°. Ni(1) is bonded to two equivalent La(1) and four equivalent La(2) atoms to form edge-sharing NiLa6 octahedra. There are two inequivalent Br sites. In the first Br site, Br(1) is bonded in a rectangular see-saw-like geometry to four equivalent La(2) atoms. In the second Br site, Br(2) is bonded in a rectangular see-saw-like geometry to two equivalent La(1) and two equivalent La(2) atoms. is represented by the CIF file [CIF]
data_La3NiBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.544
_cell_length_b   10.543
_cell_length_c   10.543
_cell_angle_alpha   107.279
_cell_angle_beta   107.270
_cell_angle_gamma   113.959
_symmetry_Int_Tables_number   1
_cell_volume   898.046
_cell_formula_units_Z   4
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  0.387  0.613  1.000  1.0
  La  La1  1  0.613  0.387  0.000  1.0
  La  La2  1  0.637  0.137  0.274  1.0
  La  La3  1  0.863  0.363  0.726  1.0
  La  La4  1  0.413  0.411  0.263  1.0
  La  La5  1  0.147  0.149  0.737  1.0
  La  La6  1  0.103  0.339  0.502  1.0
  La  La7  1  0.838  0.601  0.498  1.0
  La  La8  1  0.589  0.587  0.737  1.0
  La  La9  1  0.851  0.853  0.263  1.0
  La  La10  1  0.661  0.897  0.498  1.0
  La  La11  1  0.399  0.163  0.502  1.0
  Ni  Ni12  1  0.627  0.627  0.253  1.0
  Ni  Ni13  1  0.373  0.373  0.747  1.0
  Ni  Ni14  1  0.877  0.123  0.500  1.0
  Ni  Ni15  1  0.623  0.377  0.500  1.0
  Br  Br16  1  0.369  0.631  0.500  1.0
  Br  Br17  1  0.131  0.869  0.500  1.0
  Br  Br18  1  0.119  0.119  0.238  1.0
  Br  Br19  1  0.881  0.881  0.762  1.0
  Br  Br20  1  0.887  0.637  0.996  1.0
  Br  Br21  1  0.641  0.891  0.004  1.0
  Br  Br22  1  0.609  0.113  0.750  1.0
  Br  Br23  1  0.363  0.859  0.250  1.0
  Br  Br24  1  0.363  0.113  0.004  1.0
  Br  Br25  1  0.109  0.359  0.996  1.0
  Br  Br26  1  0.887  0.391  0.250  1.0
  Br  Br27  1  0.141  0.637  0.750  1.0
[/CIF]
.