The structure described by KLi2Mn2O4 crystallizes in the monoclinic P2_1/m 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 non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted edge-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OKLi2Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-92°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLi2Mn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.261
_cell_length_b   5.476
_cell_length_c   12.749
_cell_angle_alpha   90.000
_cell_angle_beta   89.998
_cell_angle_gamma   86.917
_symmetry_Int_Tables_number   1
_cell_volume   227.307
_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  0.050  0.343  0.750  1.0
  K  K1  1  0.950  0.657  0.250  1.0
  Li  Li2  1  0.475  0.149  0.357  1.0
  Li  Li3  1  0.475  0.149  0.143  1.0
  Li  Li4  1  0.525  0.851  0.643  1.0
  Li  Li5  1  0.525  0.851  0.858  1.0
  Mn  Mn6  1  1.000  1.000  1.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  Mn  Mn8  1  0.000  0.000  0.500  1.0
  Mn  Mn9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.968  0.289  0.402  1.0
  O  O11  1  0.968  0.289  0.098  1.0
  O  O12  1  0.032  0.711  0.902  1.0
  O  O13  1  0.032  0.711  0.598  1.0
  O  O14  1  0.429  0.836  0.411  1.0
  O  O15  1  0.429  0.836  0.089  1.0
  O  O16  1  0.571  0.164  0.589  1.0
  O  O17  1  0.571  0.164  0.911  1.0
[/CIF]
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The structure described by KLi2Mn2O4 crystallizes in the monoclinic P2_1/m 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 non-coplanar geometry to one O(2) and two equivalent O(1) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted edge-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted edge-sharing MnO6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one K(1), two equivalent Li(1), one Mn(1), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing OKLi2Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-92°. In the second O site, O(2) is bonded in a 6-coordinate geometry to two equivalent K(1), one Li(1), one Mn(2), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KLi2Mn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.261
_cell_length_b   5.476
_cell_length_c   12.749
_cell_angle_alpha   90.000
_cell_angle_beta   89.998
_cell_angle_gamma   86.917
_symmetry_Int_Tables_number   1
_cell_volume   227.307
_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  0.050  0.343  0.750  1.0
  K  K1  1  0.950  0.657  0.250  1.0
  Li  Li2  1  0.475  0.149  0.357  1.0
  Li  Li3  1  0.475  0.149  0.143  1.0
  Li  Li4  1  0.525  0.851  0.643  1.0
  Li  Li5  1  0.525  0.851  0.858  1.0
  Mn  Mn6  1  1.000  1.000  1.000  1.0
  Mn  Mn7  1  0.500  0.500  0.500  1.0
  Mn  Mn8  1  0.000  0.000  0.500  1.0
  Mn  Mn9  1  0.500  0.500  0.000  1.0
  O  O10  1  0.968  0.289  0.402  1.0
  O  O11  1  0.968  0.289  0.098  1.0
  O  O12  1  0.032  0.711  0.902  1.0
  O  O13  1  0.032  0.711  0.598  1.0
  O  O14  1  0.429  0.836  0.411  1.0
  O  O15  1  0.429  0.836  0.089  1.0
  O  O16  1  0.571  0.164  0.589  1.0
  O  O17  1  0.571  0.164  0.911  1.0
[/CIF]
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