The material structure described by KLi2FeO3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent Li(1), and two equivalent Fe(1) atoms to form edge-sharing OK2Li2Fe2 octahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Li(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_KLi2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   5.499
_cell_length_c   6.125
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.836
_symmetry_Int_Tables_number   1
_cell_volume   177.293
_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
  K  K0  1  0.675  0.675  0.750  1.0
  K  K1  1  0.325  0.325  0.250  1.0
  Li  Li2  1  0.768  0.232  0.500  1.0
  Li  Li3  1  0.768  0.232  1.000  1.0
  Li  Li4  1  0.232  0.768  0.500  1.0
  Li  Li5  1  0.232  0.768  1.000  1.0
  Fe  Fe6  1  0.818  0.818  0.250  1.0
  Fe  Fe7  1  0.182  0.182  0.750  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.484  0.840  0.250  1.0
  O  O11  1  0.840  0.484  0.250  1.0
  O  O12  1  0.516  0.160  0.750  1.0
  O  O13  1  0.160  0.516  0.750  1.0
[/CIF]
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The material structure described by KLi2FeO3 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. Li(1) is bonded in a trigonal planar geometry to one O(1) and two equivalent O(2) atoms. Fe(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form corner-sharing FeO4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent K(1), two equivalent Li(1), and two equivalent Fe(1) atoms to form edge-sharing OK2Li2Fe2 octahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to two equivalent K(1), two equivalent Li(1), and one Fe(1) atom. is represented by the CIF file [CIF]
data_KLi2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.499
_cell_length_b   5.499
_cell_length_c   6.125
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.836
_symmetry_Int_Tables_number   1
_cell_volume   177.293
_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
  K  K0  1  0.675  0.675  0.750  1.0
  K  K1  1  0.325  0.325  0.250  1.0
  Li  Li2  1  0.768  0.232  0.500  1.0
  Li  Li3  1  0.768  0.232  1.000  1.0
  Li  Li4  1  0.232  0.768  0.500  1.0
  Li  Li5  1  0.232  0.768  1.000  1.0
  Fe  Fe6  1  0.818  0.818  0.250  1.0
  Fe  Fe7  1  0.182  0.182  0.750  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  0.000  0.000  0.500  1.0
  O  O10  1  0.484  0.840  0.250  1.0
  O  O11  1  0.840  0.484  0.250  1.0
  O  O12  1  0.516  0.160  0.750  1.0
  O  O13  1  0.160  0.516  0.750  1.0
[/CIF]
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