The structure described by LiFeBr4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one Br(1), one Br(3), two equivalent Br(2), and two equivalent Br(4) atoms to form LiBr6 octahedra that share corners with two equivalent Li(1)Br6 octahedra, corners with two equivalent Fe(1)Br4 tetrahedra,  an edgeedge with one Li(1)Br6 octahedra, and edges with two equivalent Fe(1)Br4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. Fe(1) is bonded to one Br(1), one Br(2), one Br(3), and one Br(4) atom to form FeBr4 tetrahedra that share corners with two equivalent Li(1)Br6 octahedra and edges with two equivalent Li(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third Br site, Br(3) is bonded in an L-shaped geometry to one Li(1) and one Fe(1) atom. In the fourth Br site, Br(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiFeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.906
_cell_length_b   7.471
_cell_length_c   13.584
_cell_angle_alpha   87.169
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.970
_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
  Li  Li0  1  0.487  0.857  0.875  1.0
  Li  Li1  1  0.513  0.143  0.125  1.0
  Li  Li2  1  0.987  0.143  0.625  1.0
  Li  Li3  1  0.013  0.857  0.375  1.0
  Fe  Fe4  1  0.176  0.707  0.600  1.0
  Fe  Fe5  1  0.824  0.293  0.400  1.0
  Fe  Fe6  1  0.676  0.293  0.900  1.0
  Fe  Fe7  1  0.324  0.707  0.100  1.0
  Br  Br8  1  0.174  0.434  0.691  1.0
  Br  Br9  1  0.826  0.566  0.309  1.0
  Br  Br10  1  0.674  0.566  0.809  1.0
  Br  Br11  1  0.326  0.434  0.191  1.0
  Br  Br12  1  0.319  0.937  0.690  1.0
  Br  Br13  1  0.681  0.063  0.310  1.0
  Br  Br14  1  0.819  0.063  0.810  1.0
  Br  Br15  1  0.181  0.937  0.190  1.0
  Br  Br16  1  0.175  0.690  0.947  1.0
  Br  Br17  1  0.825  0.310  0.053  1.0
  Br  Br18  1  0.675  0.310  0.553  1.0
  Br  Br19  1  0.325  0.690  0.447  1.0
  Br  Br20  1  0.858  0.811  0.565  1.0
  Br  Br21  1  0.142  0.189  0.435  1.0
  Br  Br22  1  0.358  0.189  0.935  1.0
  Br  Br23  1  0.642  0.811  0.065  1.0
[/CIF]
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The structure described by LiFeBr4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one Br(1), one Br(3), two equivalent Br(2), and two equivalent Br(4) atoms to form LiBr6 octahedra that share corners with two equivalent Li(1)Br6 octahedra, corners with two equivalent Fe(1)Br4 tetrahedra,  an edgeedge with one Li(1)Br6 octahedra, and edges with two equivalent Fe(1)Br4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. Fe(1) is bonded to one Br(1), one Br(2), one Br(3), and one Br(4) atom to form FeBr4 tetrahedra that share corners with two equivalent Li(1)Br6 octahedra and edges with two equivalent Li(1)Br6 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are four inequivalent Br sites. In the first Br site, Br(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the second Br site, Br(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third Br site, Br(3) is bonded in an L-shaped geometry to one Li(1) and one Fe(1) atom. In the fourth Br site, Br(4) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiFeBr4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.906
_cell_length_b   7.471
_cell_length_c   13.584
_cell_angle_alpha   87.169
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   699.970
_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
  Li  Li0  1  0.487  0.857  0.875  1.0
  Li  Li1  1  0.513  0.143  0.125  1.0
  Li  Li2  1  0.987  0.143  0.625  1.0
  Li  Li3  1  0.013  0.857  0.375  1.0
  Fe  Fe4  1  0.176  0.707  0.600  1.0
  Fe  Fe5  1  0.824  0.293  0.400  1.0
  Fe  Fe6  1  0.676  0.293  0.900  1.0
  Fe  Fe7  1  0.324  0.707  0.100  1.0
  Br  Br8  1  0.174  0.434  0.691  1.0
  Br  Br9  1  0.826  0.566  0.309  1.0
  Br  Br10  1  0.674  0.566  0.809  1.0
  Br  Br11  1  0.326  0.434  0.191  1.0
  Br  Br12  1  0.319  0.937  0.690  1.0
  Br  Br13  1  0.681  0.063  0.310  1.0
  Br  Br14  1  0.819  0.063  0.810  1.0
  Br  Br15  1  0.181  0.937  0.190  1.0
  Br  Br16  1  0.175  0.690  0.947  1.0
  Br  Br17  1  0.825  0.310  0.053  1.0
  Br  Br18  1  0.675  0.310  0.553  1.0
  Br  Br19  1  0.325  0.690  0.447  1.0
  Br  Br20  1  0.858  0.811  0.565  1.0
  Br  Br21  1  0.142  0.189  0.435  1.0
  Br  Br22  1  0.358  0.189  0.935  1.0
  Br  Br23  1  0.642  0.811  0.065  1.0
[/CIF]
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