The material described by K4LiMn4O8 crystallizes in the monoclinic Pm space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(3), one O(6), and two equivalent O(5) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(4), and two equivalent O(7) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(2), and two equivalent O(6) atoms. In the fourth K site, K(4) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(8) atoms. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(8), and two equivalent O(1) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(6), two equivalent O(1), and two equivalent O(5) atoms to form distorted edge-sharing MnO5 square pyramids. In the second Mn site, Mn(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form edge-sharing MnO5 square pyramids. In the third Mn site, Mn(3) is bonded to one O(7), two equivalent O(3), and two equivalent O(8) atoms to form distorted edge-sharing MnO5 square pyramids. In the fourth Mn site, Mn(4) is bonded to one O(8), two equivalent O(4), and two equivalent O(7) atoms to form edge-sharing MnO5 square pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(4), two equivalent Li(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(3), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(4), one Li(1), and two equivalent Mn(3) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(3), two equivalent K(2), and two equivalent Mn(4) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one K(3), two equivalent K(1), one Mn(2), and two equivalent Mn(1) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(3), one Mn(1), and two equivalent Mn(2) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent K(2), one Mn(3), and two equivalent Mn(4) atoms. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent K(4), one Li(1), one Mn(4), and two equivalent Mn(3) atoms. is represented by the CIF card [CIF]
data_K4LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.018
_cell_length_b   6.422
_cell_length_c   13.339
_cell_angle_alpha   84.127
_cell_angle_beta   89.984
_cell_angle_gamma   89.990
_symmetry_Int_Tables_number   1
_cell_volume   257.144
_cell_formula_units_Z   1
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  0.251  0.466  0.110  1.0
  K  K1  1  0.250  0.019  0.650  1.0
  K  K2  1  0.750  0.484  0.856  1.0
  K  K3  1  0.750  0.049  0.369  1.0
  Li  Li4  1  0.250  0.702  0.268  1.0
  Mn  Mn5  1  0.250  0.971  0.104  1.0
  Mn  Mn6  1  0.750  0.990  0.907  1.0
  Mn  Mn7  1  0.750  0.520  0.403  1.0
  Mn  Mn8  1  0.250  0.531  0.599  1.0
  O  O9  1  0.750  0.814  0.196  1.0
  O  O10  1  0.251  0.136  0.834  1.0
  O  O11  1  0.250  0.398  0.329  1.0
  O  O12  1  0.750  0.666  0.663  1.0
  O  O13  1  0.750  0.162  0.043  1.0
  O  O14  1  0.251  0.801  0.960  1.0
  O  O15  1  0.750  0.354  0.554  1.0
  O  O16  1  0.250  0.709  0.440  1.0
[/CIF]
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The material described by K4LiMn4O8 crystallizes in the monoclinic Pm space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 4-coordinate geometry to one O(3), one O(6), and two equivalent O(5) atoms. In the second K site, K(2) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(4), and two equivalent O(7) atoms. In the third K site, K(3) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(2), and two equivalent O(6) atoms. In the fourth K site, K(4) is bonded in a 5-coordinate geometry to one O(1), two equivalent O(3), and two equivalent O(8) atoms. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(8), and two equivalent O(1) atoms. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(6), two equivalent O(1), and two equivalent O(5) atoms to form distorted edge-sharing MnO5 square pyramids. In the second Mn site, Mn(2) is bonded to one O(5), two equivalent O(2), and two equivalent O(6) atoms to form edge-sharing MnO5 square pyramids. In the third Mn site, Mn(3) is bonded to one O(7), two equivalent O(3), and two equivalent O(8) atoms to form distorted edge-sharing MnO5 square pyramids. In the fourth Mn site, Mn(4) is bonded to one O(8), two equivalent O(4), and two equivalent O(7) atoms to form edge-sharing MnO5 square pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one K(4), two equivalent Li(1), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 5-coordinate geometry to one K(2), two equivalent K(3), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(4), one Li(1), and two equivalent Mn(3) atoms. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one K(3), two equivalent K(2), and two equivalent Mn(4) atoms. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one K(3), two equivalent K(1), one Mn(2), and two equivalent Mn(1) atoms. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one K(1), two equivalent K(3), one Mn(1), and two equivalent Mn(2) atoms. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to two equivalent K(2), one Mn(3), and two equivalent Mn(4) atoms. In the eighth O site, O(8) is bonded in a 6-coordinate geometry to two equivalent K(4), one Li(1), one Mn(4), and two equivalent Mn(3) atoms. is represented by the CIF card [CIF]
data_K4LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.018
_cell_length_b   6.422
_cell_length_c   13.339
_cell_angle_alpha   84.127
_cell_angle_beta   89.984
_cell_angle_gamma   89.990
_symmetry_Int_Tables_number   1
_cell_volume   257.144
_cell_formula_units_Z   1
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  0.251  0.466  0.110  1.0
  K  K1  1  0.250  0.019  0.650  1.0
  K  K2  1  0.750  0.484  0.856  1.0
  K  K3  1  0.750  0.049  0.369  1.0
  Li  Li4  1  0.250  0.702  0.268  1.0
  Mn  Mn5  1  0.250  0.971  0.104  1.0
  Mn  Mn6  1  0.750  0.990  0.907  1.0
  Mn  Mn7  1  0.750  0.520  0.403  1.0
  Mn  Mn8  1  0.250  0.531  0.599  1.0
  O  O9  1  0.750  0.814  0.196  1.0
  O  O10  1  0.251  0.136  0.834  1.0
  O  O11  1  0.250  0.398  0.329  1.0
  O  O12  1  0.750  0.666  0.663  1.0
  O  O13  1  0.750  0.162  0.043  1.0
  O  O14  1  0.251  0.801  0.960  1.0
  O  O15  1  0.750  0.354  0.554  1.0
  O  O16  1  0.250  0.709  0.440  1.0
[/CIF]
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