The compound described by KCr2FeO8 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 10-coordinate geometry to four equivalent O(3) and six equivalent O(1) atoms. Cr(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Cr(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_KCr2FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.243
_cell_length_b   5.243
_cell_length_c   7.883
_cell_angle_alpha   93.305
_cell_angle_beta   93.299
_cell_angle_gamma   64.011
_symmetry_Int_Tables_number   1
_cell_volume   194.326
_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
  Cr  Cr0  1  0.369  0.368  0.706  1.0
  Cr  Cr1  1  0.632  0.632  0.294  1.0
  Fe  Fe2  1  1.000  0.000  0.500  1.0
  K  K3  1  1.000  0.000  0.000  1.0
  O  O4  1  0.313  0.313  0.898  1.0
  O  O5  1  0.687  0.687  0.102  1.0
  O  O6  1  0.222  0.222  0.563  1.0
  O  O7  1  0.778  0.778  0.437  1.0
  O  O8  1  0.223  0.723  0.681  1.0
  O  O9  1  0.777  0.277  0.319  1.0
  O  O10  1  0.723  0.223  0.681  1.0
  O  O11  1  0.277  0.777  0.319  1.0
[/CIF]
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The compound described by KCr2FeO8 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 10-coordinate geometry to four equivalent O(3) and six equivalent O(1) atoms. Cr(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form CrO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-42°. Fe(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Cr(1)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one Cr(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Cr(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(1), one Cr(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_KCr2FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.243
_cell_length_b   5.243
_cell_length_c   7.883
_cell_angle_alpha   93.305
_cell_angle_beta   93.299
_cell_angle_gamma   64.011
_symmetry_Int_Tables_number   1
_cell_volume   194.326
_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
  Cr  Cr0  1  0.369  0.368  0.706  1.0
  Cr  Cr1  1  0.632  0.632  0.294  1.0
  Fe  Fe2  1  1.000  0.000  0.500  1.0
  K  K3  1  1.000  0.000  0.000  1.0
  O  O4  1  0.313  0.313  0.898  1.0
  O  O5  1  0.687  0.687  0.102  1.0
  O  O6  1  0.222  0.222  0.563  1.0
  O  O7  1  0.778  0.778  0.437  1.0
  O  O8  1  0.223  0.723  0.681  1.0
  O  O9  1  0.777  0.277  0.319  1.0
  O  O10  1  0.723  0.223  0.681  1.0
  O  O11  1  0.277  0.777  0.319  1.0
[/CIF]
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