The crystal structure described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, 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 Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) 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(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)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(1), two equivalent Li(2), 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(2), two equivalent Li(1), 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 Crystallographic Information File (CIF) [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.953
_cell_length_b   5.953
_cell_length_c   5.953
_cell_angle_alpha   120.304
_cell_angle_beta   120.043
_cell_angle_gamma   89.700
_symmetry_Int_Tables_number   1
_cell_volume   148.799
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.257  0.242  0.485  1.0
  O  O9  1  0.257  0.772  0.015  1.0
  O  O10  1  0.745  0.758  0.987  1.0
  O  O11  1  0.271  0.758  0.513  1.0
  O  O12  1  0.729  0.242  0.487  1.0
  O  O13  1  0.255  0.242  0.013  1.0
  O  O14  1  0.743  0.228  0.985  1.0
  O  O15  1  0.743  0.758  0.515  1.0
[/CIF]
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The crystal structure described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the orthorhombic Imma space group. There are two inequivalent Li sites. In the first Li site, 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 Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Cr(1)O6 octahedra. The corner-sharing octahedral tilt angles are 5°. In the second Li site, Li(2) 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(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. 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(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Cr(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-5°. 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(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(2)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(1), two equivalent Li(2), 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(2), two equivalent Li(1), 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 Crystallographic Information File (CIF) [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.953
_cell_length_b   5.953
_cell_length_c   5.953
_cell_angle_alpha   120.304
_cell_angle_beta   120.043
_cell_angle_gamma   89.700
_symmetry_Int_Tables_number   1
_cell_volume   148.799
_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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Cr  Cr4  1  0.500  0.000  0.500  1.0
  Cr  Cr5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.257  0.242  0.485  1.0
  O  O9  1  0.257  0.772  0.015  1.0
  O  O10  1  0.745  0.758  0.987  1.0
  O  O11  1  0.271  0.758  0.513  1.0
  O  O12  1  0.729  0.242  0.487  1.0
  O  O13  1  0.255  0.242  0.013  1.0
  O  O14  1  0.743  0.228  0.985  1.0
  O  O15  1  0.743  0.758  0.515  1.0
[/CIF]
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