The material described by LiCr2O4 crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. is represented by the CIF file [CIF]
data_LiCr2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.944
_cell_length_b   5.944
_cell_length_c   5.944
_cell_angle_alpha   120.893
_cell_angle_beta   119.293
_cell_angle_gamma   89.844
_symmetry_Int_Tables_number   1
_cell_volume   148.280
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.000  1.0
  Cr  Cr4  1  0.500  0.000  0.000  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.295  0.759  0.536  1.0
  O  O7  1  0.731  0.748  0.517  1.0
  O  O8  1  0.723  0.759  0.964  1.0
  O  O9  1  0.269  0.786  0.017  1.0
  O  O10  1  0.277  0.241  0.036  1.0
  O  O11  1  0.269  0.252  0.483  1.0
  O  O12  1  0.731  0.214  0.983  1.0
  O  O13  1  0.705  0.241  0.464  1.0
[/CIF]
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The material described by LiCr2O4 crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Cr(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(2)O6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Cr(2), and two equivalent Cr(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), and two equivalent Cr(2) atoms to form a mixture of corner and edge-sharing OLi2Cr3 square pyramids. is represented by the CIF file [CIF]
data_LiCr2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.944
_cell_length_b   5.944
_cell_length_c   5.944
_cell_angle_alpha   120.893
_cell_angle_beta   119.293
_cell_angle_gamma   89.844
_symmetry_Int_Tables_number   1
_cell_volume   148.280
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Cr  Cr2  1  0.500  0.500  0.500  1.0
  Cr  Cr3  1  0.000  0.000  0.000  1.0
  Cr  Cr4  1  0.500  0.000  0.000  1.0
  Cr  Cr5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.295  0.759  0.536  1.0
  O  O7  1  0.731  0.748  0.517  1.0
  O  O8  1  0.723  0.759  0.964  1.0
  O  O9  1  0.269  0.786  0.017  1.0
  O  O10  1  0.277  0.241  0.036  1.0
  O  O11  1  0.269  0.252  0.483  1.0
  O  O12  1  0.731  0.214  0.983  1.0
  O  O13  1  0.705  0.241  0.464  1.0
[/CIF]
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