The material described by Li2Cr2FeO6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with three equivalent Cr(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with six equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Cr2Fe trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Cr(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li2Cr2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.078
_cell_length_b   5.078
_cell_length_c   10.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.044
_symmetry_Int_Tables_number   1
_cell_volume   226.292
_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  0.152  0.652  0.750  1.0
  Li  Li1  1  0.348  0.848  0.250  1.0
  Li  Li2  1  0.652  0.152  0.750  1.0
  Li  Li3  1  0.848  0.348  0.250  1.0
  Cr  Cr4  1  0.164  0.836  0.500  1.0
  Cr  Cr5  1  0.336  0.664  0.000  1.0
  Cr  Cr6  1  0.664  0.336  0.000  1.0
  Cr  Cr7  1  0.836  0.164  0.500  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.007  0.675  0.105  1.0
  O  O11  1  0.993  0.325  0.895  1.0
  O  O12  1  0.175  0.507  0.395  1.0
  O  O13  1  0.493  0.825  0.605  1.0
  O  O14  1  0.188  0.188  0.599  1.0
  O  O15  1  0.312  0.312  0.099  1.0
  O  O16  1  0.688  0.688  0.901  1.0
  O  O17  1  0.325  0.993  0.895  1.0
  O  O18  1  0.812  0.812  0.401  1.0
  O  O19  1  0.507  0.175  0.395  1.0
  O  O20  1  0.825  0.493  0.605  1.0
  O  O21  1  0.675  0.007  0.105  1.0
[/CIF]
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The material described by Li2Cr2FeO6 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded in a distorted rectangular see-saw-like geometry to four equivalent O(1) atoms. Cr(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CrO6 octahedra that share edges with three equivalent Cr(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form FeO6 octahedra that share edges with six equivalent Cr(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Cr(1), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Cr2Fe trigonal bipyramids. In the second O site, O(2) is bonded in a distorted T-shaped geometry to two equivalent Cr(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_Li2Cr2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.078
_cell_length_b   5.078
_cell_length_c   10.138
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.044
_symmetry_Int_Tables_number   1
_cell_volume   226.292
_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  0.152  0.652  0.750  1.0
  Li  Li1  1  0.348  0.848  0.250  1.0
  Li  Li2  1  0.652  0.152  0.750  1.0
  Li  Li3  1  0.848  0.348  0.250  1.0
  Cr  Cr4  1  0.164  0.836  0.500  1.0
  Cr  Cr5  1  0.336  0.664  0.000  1.0
  Cr  Cr6  1  0.664  0.336  0.000  1.0
  Cr  Cr7  1  0.836  0.164  0.500  1.0
  Fe  Fe8  1  0.000  0.000  0.000  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.007  0.675  0.105  1.0
  O  O11  1  0.993  0.325  0.895  1.0
  O  O12  1  0.175  0.507  0.395  1.0
  O  O13  1  0.493  0.825  0.605  1.0
  O  O14  1  0.188  0.188  0.599  1.0
  O  O15  1  0.312  0.312  0.099  1.0
  O  O16  1  0.688  0.688  0.901  1.0
  O  O17  1  0.325  0.993  0.895  1.0
  O  O18  1  0.812  0.812  0.401  1.0
  O  O19  1  0.507  0.175  0.395  1.0
  O  O20  1  0.825  0.493  0.605  1.0
  O  O21  1  0.675  0.007  0.105  1.0
[/CIF]
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