The structure described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Cr(1) 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 Cr(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with three equivalent O(2)Li3Cr2Fe octahedra, corners with three equivalent O(1)Li3CrFe2 octahedra, edges with five equivalent O(1)Li3CrFe2 octahedra, and edges with seven equivalent O(2)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(2)Li3Cr2Fe octahedra, corners with three equivalent O(1)Li3CrFe2 octahedra, edges with five equivalent O(2)Li3Cr2Fe octahedra, and edges with seven equivalent O(1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.877
_cell_length_b   5.877
_cell_length_c   5.060
_cell_angle_alpha   73.459
_cell_angle_beta   73.459
_cell_angle_gamma   59.722
_symmetry_Int_Tables_number   1
_cell_volume   142.585
_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  0.126  0.376  0.745  1.0
  Li  Li1  1  0.624  0.874  0.755  1.0
  Li  Li2  1  0.376  0.126  0.245  1.0
  Li  Li3  1  0.874  0.624  0.255  1.0
  Cr  Cr4  1  0.127  0.873  0.750  1.0
  Cr  Cr5  1  0.873  0.127  0.250  1.0
  Fe  Fe6  1  0.624  0.376  0.750  1.0
  Fe  Fe7  1  0.376  0.624  0.250  1.0
  O  O8  1  0.490  0.732  0.506  1.0
  O  O9  1  0.984  0.241  0.512  1.0
  O  O10  1  0.241  0.984  0.012  1.0
  O  O11  1  0.510  0.268  0.494  1.0
  O  O12  1  0.016  0.759  0.488  1.0
  O  O13  1  0.268  0.510  0.994  1.0
  O  O14  1  0.732  0.490  0.006  1.0
  O  O15  1  0.759  0.016  0.988  1.0
[/CIF]
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The structure described by Li2CrFeO4 is alpha Po-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with three equivalent Cr(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, edges with three equivalent Cr(1)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. Cr(1) 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 Cr(1)O6 octahedra, edges with four equivalent Fe(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Cr(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-6°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Cr(1), and two equivalent Fe(1) atoms to form OLi3CrFe2 octahedra that share corners with three equivalent O(2)Li3Cr2Fe octahedra, corners with three equivalent O(1)Li3CrFe2 octahedra, edges with five equivalent O(1)Li3CrFe2 octahedra, and edges with seven equivalent O(2)Li3Cr2Fe octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(2) is bonded to three equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form OLi3Cr2Fe octahedra that share corners with three equivalent O(2)Li3Cr2Fe octahedra, corners with three equivalent O(1)Li3CrFe2 octahedra, edges with five equivalent O(2)Li3Cr2Fe octahedra, and edges with seven equivalent O(1)Li3CrFe2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Li2CrFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.877
_cell_length_b   5.877
_cell_length_c   5.060
_cell_angle_alpha   73.459
_cell_angle_beta   73.459
_cell_angle_gamma   59.722
_symmetry_Int_Tables_number   1
_cell_volume   142.585
_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  0.126  0.376  0.745  1.0
  Li  Li1  1  0.624  0.874  0.755  1.0
  Li  Li2  1  0.376  0.126  0.245  1.0
  Li  Li3  1  0.874  0.624  0.255  1.0
  Cr  Cr4  1  0.127  0.873  0.750  1.0
  Cr  Cr5  1  0.873  0.127  0.250  1.0
  Fe  Fe6  1  0.624  0.376  0.750  1.0
  Fe  Fe7  1  0.376  0.624  0.250  1.0
  O  O8  1  0.490  0.732  0.506  1.0
  O  O9  1  0.984  0.241  0.512  1.0
  O  O10  1  0.241  0.984  0.012  1.0
  O  O11  1  0.510  0.268  0.494  1.0
  O  O12  1  0.016  0.759  0.488  1.0
  O  O13  1  0.268  0.510  0.994  1.0
  O  O14  1  0.732  0.490  0.006  1.0
  O  O15  1  0.759  0.016  0.988  1.0
[/CIF]
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