The structure described by LiCrFeO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.949
_cell_length_b   5.949
_cell_length_c   5.949
_cell_angle_alpha   120.537
_cell_angle_beta   118.812
_cell_angle_gamma   90.572
_symmetry_Int_Tables_number   1
_cell_volume   149.560
_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  0.376  0.126  0.250  1.0
  Li  Li1  1  0.624  0.874  0.750  1.0
  Cr  Cr2  1  0.000  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.792  0.257  0.534  1.0
  O  O7  1  0.230  0.711  0.980  1.0
  O  O8  1  0.230  0.250  0.520  1.0
  O  O9  1  0.223  0.257  0.966  1.0
  O  O10  1  0.777  0.743  0.034  1.0
  O  O11  1  0.770  0.289  0.020  1.0
  O  O12  1  0.770  0.750  0.480  1.0
  O  O13  1  0.208  0.743  0.466  1.0
[/CIF]
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The structure described by LiCrFeO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Cr(1)O6 octahedra and corners with six equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Cr(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Cr(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Cr(1), and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiCrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.949
_cell_length_b   5.949
_cell_length_c   5.949
_cell_angle_alpha   120.537
_cell_angle_beta   118.812
_cell_angle_gamma   90.572
_symmetry_Int_Tables_number   1
_cell_volume   149.560
_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  0.376  0.126  0.250  1.0
  Li  Li1  1  0.624  0.874  0.750  1.0
  Cr  Cr2  1  0.000  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.000  0.500  1.0
  Fe  Fe4  1  0.000  0.500  0.500  1.0
  Fe  Fe5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.792  0.257  0.534  1.0
  O  O7  1  0.230  0.711  0.980  1.0
  O  O8  1  0.230  0.250  0.520  1.0
  O  O9  1  0.223  0.257  0.966  1.0
  O  O10  1  0.777  0.743  0.034  1.0
  O  O11  1  0.770  0.289  0.020  1.0
  O  O12  1  0.770  0.750  0.480  1.0
  O  O13  1  0.208  0.743  0.466  1.0
[/CIF]
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