The material described by Li2CrCl4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Cl(1) and two equivalent Cl(2) atoms to form LiCl4 tetrahedra that share corners with six equivalent Li(2)Cl6 octahedra and corners with six equivalent Cr(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the second Li site, Li(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form LiCl6 octahedra that share corners with six equivalent Li(1)Cl4 tetrahedra, edges with two equivalent Li(2)Cl6 octahedra, and edges with four equivalent Cr(1)Cl6 octahedra. Cr(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form CrCl6 octahedra that share corners with six equivalent Li(1)Cl4 tetrahedra, edges with two equivalent Cr(1)Cl6 octahedra, and edges with four equivalent Li(2)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 one Li(1), two equivalent Li(2), and one Cr(1) atom. In the second Cl site, Cl(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Li2CrCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.178
_cell_length_b   7.178
_cell_length_c   7.570
_cell_angle_alpha   62.330
_cell_angle_beta   62.330
_cell_angle_gamma   89.047
_symmetry_Int_Tables_number   1
_cell_volume   295.940
_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
  Li  Li0  1  0.105  0.895  0.750  1.0
  Li  Li1  1  0.895  0.105  0.250  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.000  0.000  1.0
  Cl  Cl6  1  0.745  0.719  0.527  1.0
  Cl  Cl7  1  0.771  0.268  0.492  1.0
  Cl  Cl8  1  0.732  0.229  0.008  1.0
  Cl  Cl9  1  0.229  0.732  0.508  1.0
  Cl  Cl10  1  0.268  0.771  0.992  1.0
  Cl  Cl11  1  0.255  0.281  0.473  1.0
  Cl  Cl12  1  0.719  0.745  0.027  1.0
  Cl  Cl13  1  0.281  0.255  0.973  1.0
[/CIF]
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The material described by Li2CrCl4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent Cl(1) and two equivalent Cl(2) atoms to form LiCl4 tetrahedra that share corners with six equivalent Li(2)Cl6 octahedra and corners with six equivalent Cr(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the second Li site, Li(2) is bonded to two equivalent Cl(2) and four equivalent Cl(1) atoms to form LiCl6 octahedra that share corners with six equivalent Li(1)Cl4 tetrahedra, edges with two equivalent Li(2)Cl6 octahedra, and edges with four equivalent Cr(1)Cl6 octahedra. Cr(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form CrCl6 octahedra that share corners with six equivalent Li(1)Cl4 tetrahedra, edges with two equivalent Cr(1)Cl6 octahedra, and edges with four equivalent Li(2)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 one Li(1), two equivalent Li(2), and one Cr(1) atom. In the second Cl site, Cl(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_Li2CrCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.178
_cell_length_b   7.178
_cell_length_c   7.570
_cell_angle_alpha   62.330
_cell_angle_beta   62.330
_cell_angle_gamma   89.047
_symmetry_Int_Tables_number   1
_cell_volume   295.940
_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
  Li  Li0  1  0.105  0.895  0.750  1.0
  Li  Li1  1  0.895  0.105  0.250  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Li  Li3  1  0.500  0.500  0.500  1.0
  Cr  Cr4  1  0.000  0.500  0.500  1.0
  Cr  Cr5  1  0.500  0.000  0.000  1.0
  Cl  Cl6  1  0.745  0.719  0.527  1.0
  Cl  Cl7  1  0.771  0.268  0.492  1.0
  Cl  Cl8  1  0.732  0.229  0.008  1.0
  Cl  Cl9  1  0.229  0.732  0.508  1.0
  Cl  Cl10  1  0.268  0.771  0.992  1.0
  Cl  Cl11  1  0.255  0.281  0.473  1.0
  Cl  Cl12  1  0.719  0.745  0.027  1.0
  Cl  Cl13  1  0.281  0.255  0.973  1.0
[/CIF]
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