The compound described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. 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)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with six equivalent O(1)Li3Cr2Fe octahedra, edges with four equivalent O(1)Li3Cr2Fe octahedra, and edges with eight equivalent O(2)Li3CrFe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with six equivalent O(2)Li3CrFe2 octahedra, edges with four equivalent O(2)Li3CrFe2 octahedra, and edges with eight equivalent O(1)Li3Cr2Fe octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.974
_cell_length_b   5.154
_cell_length_c   5.167
_cell_angle_alpha   70.486
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   74.663
_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  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Cr  Cr2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.000  0.241  0.274  1.0
  O  O5  1  0.500  0.256  0.728  1.0
  O  O6  1  0.500  0.744  0.272  1.0
  O  O7  1  0.000  0.759  0.726  1.0
[/CIF]
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The compound described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Cr(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. 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)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with six equivalent O(1)Li3Cr2Fe octahedra, edges with four equivalent O(1)Li3Cr2Fe octahedra, and edges with eight equivalent O(2)Li3CrFe2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with six equivalent O(2)Li3CrFe2 octahedra, edges with four equivalent O(2)Li3CrFe2 octahedra, and edges with eight equivalent O(1)Li3Cr2Fe octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.974
_cell_length_b   5.154
_cell_length_c   5.167
_cell_angle_alpha   70.486
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   74.663
_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  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Cr  Cr2  1  0.500  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.000  0.241  0.274  1.0
  O  O5  1  0.500  0.256  0.728  1.0
  O  O6  1  0.500  0.744  0.272  1.0
  O  O7  1  0.000  0.759  0.726  1.0
[/CIF]
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