The material described by Li2CrCl4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form LiCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra, edges with four equivalent Li(1)Cl6 octahedra, and edges with four equivalent Cr(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 6°. Cr(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CrCl6 octahedra that share edges with two equivalent Cr(1)Cl6 octahedra and edges with eight equivalent Li(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Cr(1) atoms. In the second Cl site, Cl(2) is bonded to four equivalent Li(1) and one Cr(1) atom to form a mixture of edge and corner-sharing ClLi4Cr square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.308
_cell_length_b   6.308
_cell_length_c   3.798
_cell_angle_alpha   86.754
_cell_angle_beta   86.754
_cell_angle_gamma   107.195
_symmetry_Int_Tables_number   1
_cell_volume   143.709
_cell_formula_units_Z   1
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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cl  Cl3  1  0.242  0.242  0.536  1.0
  Cl  Cl4  1  0.763  0.237  0.000  1.0
  Cl  Cl5  1  0.758  0.758  0.464  1.0
  Cl  Cl6  1  0.237  0.763  0.000  1.0
[/CIF]
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The material described by Li2CrCl4 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form LiCl6 octahedra that share corners with six equivalent Li(1)Cl6 octahedra, edges with four equivalent Li(1)Cl6 octahedra, and edges with four equivalent Cr(1)Cl6 octahedra. The corner-sharing octahedral tilt angles are 6°. Cr(1) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form CrCl6 octahedra that share edges with two equivalent Cr(1)Cl6 octahedra and edges with eight equivalent Li(1)Cl6 octahedra. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Cr(1) atoms. In the second Cl site, Cl(2) is bonded to four equivalent Li(1) and one Cr(1) atom to form a mixture of edge and corner-sharing ClLi4Cr square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2CrCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.308
_cell_length_b   6.308
_cell_length_c   3.798
_cell_angle_alpha   86.754
_cell_angle_beta   86.754
_cell_angle_gamma   107.195
_symmetry_Int_Tables_number   1
_cell_volume   143.709
_cell_formula_units_Z   1
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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Cr  Cr2  1  0.000  0.000  0.000  1.0
  Cl  Cl3  1  0.242  0.242  0.536  1.0
  Cl  Cl4  1  0.763  0.237  0.000  1.0
  Cl  Cl5  1  0.758  0.758  0.464  1.0
  Cl  Cl6  1  0.237  0.763  0.000  1.0
[/CIF]
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