The compound described by K2LiMn2O4 crystallizes in the monoclinic C2 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third K site, K(3) is bonded in a 10-coordinate geometry to one Li(1), one Li(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent K(3), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiK2O4 trigonal pyramids that share corners with four equivalent Mn(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent K(3), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted MnO4 tetrahedra that share corners with two equivalent Li(1)K2O4 trigonal pyramids. In the second Mn site, Mn(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one K(2), two equivalent K(3), one Li(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one K(1), one K(2), two equivalent K(3), one Li(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(3), one Li(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(2), two equivalent K(3), one Li(2), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   6.652
_cell_length_c   6.464
_cell_angle_alpha   93.176
_cell_angle_beta   85.868
_cell_angle_gamma   86.823
_symmetry_Int_Tables_number   1
_cell_volume   276.246
_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  0.974  0.250  0.974  1.0
  K  K1  1  0.016  0.750  0.016  1.0
  K  K2  1  0.500  0.990  0.010  1.0
  K  K3  1  0.010  0.510  0.500  1.0
  Li  Li4  1  0.353  0.250  0.353  1.0
  Li  Li5  1  0.642  0.750  0.642  1.0
  Mn  Mn6  1  0.818  0.036  0.420  1.0
  Mn  Mn7  1  0.208  0.965  0.586  1.0
  Mn  Mn8  1  0.586  0.535  0.208  1.0
  Mn  Mn9  1  0.419  0.464  0.818  1.0
  O  O10  1  0.310  0.440  0.108  1.0
  O  O11  1  0.108  0.060  0.310  1.0
  O  O12  1  0.881  0.947  0.683  1.0
  O  O13  1  0.683  0.553  0.881  1.0
  O  O14  1  0.671  0.244  0.290  1.0
  O  O15  1  0.693  0.784  0.338  1.0
  O  O16  1  0.290  0.256  0.671  1.0
  O  O17  1  0.338  0.716  0.692  1.0
[/CIF]
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The compound described by K2LiMn2O4 crystallizes in the monoclinic C2 space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second K site, K(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the third K site, K(3) is bonded in a 10-coordinate geometry to one Li(1), one Li(2), two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent K(3), two equivalent O(1), and two equivalent O(3) atoms to form distorted LiK2O4 trigonal pyramids that share corners with four equivalent Mn(1)O4 tetrahedra. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to two equivalent K(3), two equivalent O(2), and two equivalent O(4) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form distorted MnO4 tetrahedra that share corners with two equivalent Li(1)K2O4 trigonal pyramids. In the second Mn site, Mn(2) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one K(1), one K(2), two equivalent K(3), one Li(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 7-coordinate geometry to one K(1), one K(2), two equivalent K(3), one Li(2), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(3), one Li(1), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one K(2), two equivalent K(3), one Li(2), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K2LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.463
_cell_length_b   6.652
_cell_length_c   6.464
_cell_angle_alpha   93.176
_cell_angle_beta   85.868
_cell_angle_gamma   86.823
_symmetry_Int_Tables_number   1
_cell_volume   276.246
_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  0.974  0.250  0.974  1.0
  K  K1  1  0.016  0.750  0.016  1.0
  K  K2  1  0.500  0.990  0.010  1.0
  K  K3  1  0.010  0.510  0.500  1.0
  Li  Li4  1  0.353  0.250  0.353  1.0
  Li  Li5  1  0.642  0.750  0.642  1.0
  Mn  Mn6  1  0.818  0.036  0.420  1.0
  Mn  Mn7  1  0.208  0.965  0.586  1.0
  Mn  Mn8  1  0.586  0.535  0.208  1.0
  Mn  Mn9  1  0.419  0.464  0.818  1.0
  O  O10  1  0.310  0.440  0.108  1.0
  O  O11  1  0.108  0.060  0.310  1.0
  O  O12  1  0.881  0.947  0.683  1.0
  O  O13  1  0.683  0.553  0.881  1.0
  O  O14  1  0.671  0.244  0.290  1.0
  O  O15  1  0.693  0.784  0.338  1.0
  O  O16  1  0.290  0.256  0.671  1.0
  O  O17  1  0.338  0.716  0.692  1.0
[/CIF]
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