The material structure described by KLi2FeO3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. There are three 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 one K(1), two equivalent Li(1), and one Fe(1) atom. In the third O site, O(3) 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 card [CIF]
data_KLi2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.482
_cell_length_b   6.138
_cell_length_c   5.482
_cell_angle_alpha   90.000
_cell_angle_beta   106.630
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.760
_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
  Fe  Fe0  1  0.184  0.750  0.184  1.0
  Fe  Fe1  1  0.816  0.250  0.816  1.0
  K  K2  1  0.678  0.750  0.678  1.0
  K  K3  1  0.322  0.250  0.322  1.0
  Li  Li4  1  0.769  0.500  0.231  1.0
  Li  Li5  1  0.769  0.000  0.231  1.0
  Li  Li6  1  0.231  0.500  0.769  1.0
  Li  Li7  1  0.231  0.000  0.769  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  1.000  0.500  0.000  1.0
  O  O10  1  0.482  0.250  0.836  1.0
  O  O11  1  0.836  0.250  0.482  1.0
  O  O12  1  0.518  0.750  0.164  1.0
  O  O13  1  0.164  0.750  0.518  1.0
[/CIF]
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The material structure described by KLi2FeO3 crystallizes in the orthorhombic Pnma space group. K(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(3) atoms. Li(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. Fe(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form corner-sharing FeO4 tetrahedra. There are three 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 one K(1), two equivalent Li(1), and one Fe(1) atom. In the third O site, O(3) 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 card [CIF]
data_KLi2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.482
_cell_length_b   6.138
_cell_length_c   5.482
_cell_angle_alpha   90.000
_cell_angle_beta   106.630
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   176.760
_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
  Fe  Fe0  1  0.184  0.750  0.184  1.0
  Fe  Fe1  1  0.816  0.250  0.816  1.0
  K  K2  1  0.678  0.750  0.678  1.0
  K  K3  1  0.322  0.250  0.322  1.0
  Li  Li4  1  0.769  0.500  0.231  1.0
  Li  Li5  1  0.769  0.000  0.231  1.0
  Li  Li6  1  0.231  0.500  0.769  1.0
  Li  Li7  1  0.231  0.000  0.769  1.0
  O  O8  1  0.000  0.000  0.000  1.0
  O  O9  1  1.000  0.500  0.000  1.0
  O  O10  1  0.482  0.250  0.836  1.0
  O  O11  1  0.836  0.250  0.482  1.0
  O  O12  1  0.518  0.750  0.164  1.0
  O  O13  1  0.164  0.750  0.518  1.0
[/CIF]
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