The material described by LiFeCl4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one Cl(1), one Cl(3), two equivalent Cl(2), and two equivalent Cl(4) atoms to form LiCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with two equivalent Fe(1)Cl4 tetrahedra,  an edgeedge with one Li(1)Cl6 octahedra, and edges with two equivalent Fe(1)Cl4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Fe(1) is bonded to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form FeCl4 tetrahedra that share corners with two equivalent Li(1)Cl6 octahedra and edges with two equivalent Li(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to one Li(1) and one Fe(1) atom. In the fourth Cl site, Cl(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_LiFeCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.478
_cell_length_b   7.059
_cell_length_c   12.809
_cell_angle_alpha   86.840
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   584.849
_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  0.870  1.0
  Li  Li1  1  0.513  0.143  0.130  1.0
  Li  Li2  1  0.987  0.143  0.630  1.0
  Li  Li3  1  0.013  0.857  0.370  1.0
  Fe  Fe4  1  0.177  0.704  0.601  1.0
  Fe  Fe5  1  0.823  0.296  0.399  1.0
  Fe  Fe6  1  0.677  0.296  0.899  1.0
  Fe  Fe7  1  0.323  0.704  0.101  1.0
  Cl  Cl8  1  0.174  0.431  0.689  1.0
  Cl  Cl9  1  0.826  0.569  0.311  1.0
  Cl  Cl10  1  0.674  0.569  0.811  1.0
  Cl  Cl11  1  0.326  0.431  0.189  1.0
  Cl  Cl12  1  0.318  0.932  0.690  1.0
  Cl  Cl13  1  0.682  0.068  0.310  1.0
  Cl  Cl14  1  0.818  0.068  0.810  1.0
  Cl  Cl15  1  0.182  0.932  0.190  1.0
  Cl  Cl16  1  0.181  0.691  0.947  1.0
  Cl  Cl17  1  0.819  0.309  0.053  1.0
  Cl  Cl18  1  0.681  0.309  0.553  1.0
  Cl  Cl19  1  0.319  0.691  0.447  1.0
  Cl  Cl20  1  0.862  0.815  0.565  1.0
  Cl  Cl21  1  0.138  0.185  0.435  1.0
  Cl  Cl22  1  0.362  0.185  0.935  1.0
  Cl  Cl23  1  0.638  0.815  0.065  1.0
[/CIF]
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The material described by LiFeCl4 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one Cl(1), one Cl(3), two equivalent Cl(2), and two equivalent Cl(4) atoms to form LiCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with two equivalent Fe(1)Cl4 tetrahedra,  an edgeedge with one Li(1)Cl6 octahedra, and edges with two equivalent Fe(1)Cl4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. Fe(1) is bonded to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form FeCl4 tetrahedra that share corners with two equivalent Li(1)Cl6 octahedra and edges with two equivalent Li(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 56-59°. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a bent 120 degrees geometry to one Li(1) and one Fe(1) atom. In the second Cl site, Cl(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. In the third Cl site, Cl(3) is bonded in an L-shaped geometry to one Li(1) and one Fe(1) atom. In the fourth Cl site, Cl(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_LiFeCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.478
_cell_length_b   7.059
_cell_length_c   12.809
_cell_angle_alpha   86.840
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   584.849
_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  0.870  1.0
  Li  Li1  1  0.513  0.143  0.130  1.0
  Li  Li2  1  0.987  0.143  0.630  1.0
  Li  Li3  1  0.013  0.857  0.370  1.0
  Fe  Fe4  1  0.177  0.704  0.601  1.0
  Fe  Fe5  1  0.823  0.296  0.399  1.0
  Fe  Fe6  1  0.677  0.296  0.899  1.0
  Fe  Fe7  1  0.323  0.704  0.101  1.0
  Cl  Cl8  1  0.174  0.431  0.689  1.0
  Cl  Cl9  1  0.826  0.569  0.311  1.0
  Cl  Cl10  1  0.674  0.569  0.811  1.0
  Cl  Cl11  1  0.326  0.431  0.189  1.0
  Cl  Cl12  1  0.318  0.932  0.690  1.0
  Cl  Cl13  1  0.682  0.068  0.310  1.0
  Cl  Cl14  1  0.818  0.068  0.810  1.0
  Cl  Cl15  1  0.182  0.932  0.190  1.0
  Cl  Cl16  1  0.181  0.691  0.947  1.0
  Cl  Cl17  1  0.819  0.309  0.053  1.0
  Cl  Cl18  1  0.681  0.309  0.553  1.0
  Cl  Cl19  1  0.319  0.691  0.447  1.0
  Cl  Cl20  1  0.862  0.815  0.565  1.0
  Cl  Cl21  1  0.138  0.185  0.435  1.0
  Cl  Cl22  1  0.362  0.185  0.935  1.0
  Cl  Cl23  1  0.638  0.815  0.065  1.0
[/CIF]
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