The material described by KLi2FeO3 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form corner-sharing FeO4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one K(2), one Li(2), one Li(4), one Fe(1), and one Fe(2) atom to form edge-sharing OK2Li2Fe2 octahedra. In the second O site, O(2) is bonded to one K(1), one K(2), one Li(1), one Li(3), one Fe(1), and one Fe(2) atom to form edge-sharing OK2Li2Fe2 octahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent K(2), one Li(3), one Li(4), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent K(2), one Li(1), one Li(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent K(1), one Li(1), one Li(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent K(1), one Li(3), one Li(4), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLi2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.491
_cell_length_b   5.498
_cell_length_c   6.151
_cell_angle_alpha   90.187
_cell_angle_beta   90.011
_cell_angle_gamma   106.572
_symmetry_Int_Tables_number   1
_cell_volume   177.999
_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  0.328  0.313  0.254  1.0
  K  K1  1  0.685  0.666  0.751  1.0
  Li  Li2  1  0.782  0.221  0.502  1.0
  Li  Li3  1  0.770  0.211  0.004  1.0
  Li  Li4  1  0.239  0.761  0.499  1.0
  Li  Li5  1  0.234  0.755  0.999  1.0
  Fe  Fe6  1  0.823  0.803  0.250  1.0
  Fe  Fe7  1  0.194  0.172  0.751  1.0
  O  O8  1  0.009  0.988  0.001  1.0
  O  O9  1  0.007  0.987  0.501  1.0
  O  O10  1  0.173  0.506  0.745  1.0
  O  O11  1  0.526  0.149  0.749  1.0
  O  O12  1  0.846  0.470  0.249  1.0
  O  O13  1  0.490  0.827  0.247  1.0
[/CIF]
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The material described by KLi2FeO3 crystallizes in the triclinic P1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(5), and two equivalent O(6) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a distorted trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the fourth Li site, Li(4) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(5), and one O(6) atom to form corner-sharing FeO4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form corner-sharing FeO4 tetrahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded to one K(1), one K(2), one Li(2), one Li(4), one Fe(1), and one Fe(2) atom to form edge-sharing OK2Li2Fe2 octahedra. In the second O site, O(2) is bonded to one K(1), one K(2), one Li(1), one Li(3), one Fe(1), and one Fe(2) atom to form edge-sharing OK2Li2Fe2 octahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent K(2), one Li(3), one Li(4), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent K(2), one Li(1), one Li(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent K(1), one Li(1), one Li(2), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to two equivalent K(1), one Li(3), one Li(4), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLi2FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.491
_cell_length_b   5.498
_cell_length_c   6.151
_cell_angle_alpha   90.187
_cell_angle_beta   90.011
_cell_angle_gamma   106.572
_symmetry_Int_Tables_number   1
_cell_volume   177.999
_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  0.328  0.313  0.254  1.0
  K  K1  1  0.685  0.666  0.751  1.0
  Li  Li2  1  0.782  0.221  0.502  1.0
  Li  Li3  1  0.770  0.211  0.004  1.0
  Li  Li4  1  0.239  0.761  0.499  1.0
  Li  Li5  1  0.234  0.755  0.999  1.0
  Fe  Fe6  1  0.823  0.803  0.250  1.0
  Fe  Fe7  1  0.194  0.172  0.751  1.0
  O  O8  1  0.009  0.988  0.001  1.0
  O  O9  1  0.007  0.987  0.501  1.0
  O  O10  1  0.173  0.506  0.745  1.0
  O  O11  1  0.526  0.149  0.749  1.0
  O  O12  1  0.846  0.470  0.249  1.0
  O  O13  1  0.490  0.827  0.247  1.0
[/CIF]
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