The compound described by K4LiMn4O8 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(5) atoms. In the second K site, K(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(4) atoms. In the third K site, K(3) is bonded in a 5-coordinate geometry to one O(4), 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 trigonal non-coplanar geometry to one O(3) and two equivalent O(7) 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 distorted 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 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 distorted edge-sharing MnO5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one K(4), two equivalent K(1), and two equivalent Mn(1) atoms to form distorted OK3Mn2 trigonal bipyramids that share corners with four equivalent O(3)K3LiMn2 octahedra, corners with four equivalent O(5)K2Mn3 trigonal bipyramids, edges with two equivalent O(5)K2Mn3 trigonal bipyramids, and edges with two equivalent O(1)K3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-72°. In the second O site, O(2) is bonded to one K(2), two equivalent K(3), and two equivalent Mn(2) atoms to form distorted OK3Mn2 square pyramids that share corners with two equivalent O(5)K2Mn3 trigonal bipyramids and edges with two equivalent O(2)K3Mn2 square pyramids. In the third O site, O(3) is bonded to one K(1), two equivalent K(4), one Li(1), and two equivalent Mn(3) atoms to form distorted OK3LiMn2 octahedra that share corners with two equivalent O(5)K2Mn3 trigonal bipyramids, corners with four equivalent O(1)K3Mn2 trigonal bipyramids, and edges with two equivalent O(3)K3LiMn2 octahedra. 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 to two equivalent K(1), one Mn(2), and two equivalent Mn(1) atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with two equivalent O(3)K3LiMn2 octahedra, corners with two equivalent O(2)K3Mn2 square pyramids, corners with four equivalent O(1)K3Mn2 trigonal bipyramids, edges with two equivalent O(5)K2Mn3 trigonal bipyramids, and edges with two equivalent O(1)K3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 79-80°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent K(3), one Mn(1), and two equivalent Mn(2) atoms. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mn(3), and two equivalent Mn(4) atoms. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent K(4), one Mn(4), and two equivalent Mn(3) atoms. is represented by the CIF file [CIF]
data_K4LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.019
_cell_length_b   6.449
_cell_length_c   13.841
_cell_angle_alpha   90.607
_cell_angle_beta   89.928
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   269.459
_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  0.249  0.411  0.155  1.0
  K  K1  1  0.250  0.047  0.681  1.0
  K  K2  1  0.751  0.564  0.842  1.0
  K  K3  1  0.750  0.933  0.324  1.0
  Li  Li4  1  0.250  0.200  0.488  1.0
  Mn  Mn5  1  0.250  0.912  0.093  1.0
  Mn  Mn6  1  0.751  0.060  0.914  1.0
  Mn  Mn7  1  0.750  0.463  0.397  1.0
  Mn  Mn8  1  0.249  0.566  0.589  1.0
  O  O9  1  0.750  0.748  0.143  1.0
  O  O10  1  0.251  0.223  0.863  1.0
  O  O11  1  0.251  0.276  0.352  1.0
  O  O12  1  0.749  0.710  0.657  1.0
  O  O13  1  0.750  0.111  0.072  1.0
  O  O14  1  0.251  0.861  0.936  1.0
  O  O15  1  0.749  0.319  0.546  1.0
  O  O16  1  0.250  0.659  0.427  1.0
[/CIF]
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The compound described by K4LiMn4O8 crystallizes in the triclinic P1 space group. There are four inequivalent K sites. In the first K site, K(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(5) atoms. In the second K site, K(2) is bonded in a 3-coordinate geometry to one O(2) and two equivalent O(4) atoms. In the third K site, K(3) is bonded in a 5-coordinate geometry to one O(4), 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 trigonal non-coplanar geometry to one O(3) and two equivalent O(7) 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 distorted 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 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 distorted edge-sharing MnO5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one K(4), two equivalent K(1), and two equivalent Mn(1) atoms to form distorted OK3Mn2 trigonal bipyramids that share corners with four equivalent O(3)K3LiMn2 octahedra, corners with four equivalent O(5)K2Mn3 trigonal bipyramids, edges with two equivalent O(5)K2Mn3 trigonal bipyramids, and edges with two equivalent O(1)K3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 61-72°. In the second O site, O(2) is bonded to one K(2), two equivalent K(3), and two equivalent Mn(2) atoms to form distorted OK3Mn2 square pyramids that share corners with two equivalent O(5)K2Mn3 trigonal bipyramids and edges with two equivalent O(2)K3Mn2 square pyramids. In the third O site, O(3) is bonded to one K(1), two equivalent K(4), one Li(1), and two equivalent Mn(3) atoms to form distorted OK3LiMn2 octahedra that share corners with two equivalent O(5)K2Mn3 trigonal bipyramids, corners with four equivalent O(1)K3Mn2 trigonal bipyramids, and edges with two equivalent O(3)K3LiMn2 octahedra. 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 to two equivalent K(1), one Mn(2), and two equivalent Mn(1) atoms to form distorted OK2Mn3 trigonal bipyramids that share corners with two equivalent O(3)K3LiMn2 octahedra, corners with two equivalent O(2)K3Mn2 square pyramids, corners with four equivalent O(1)K3Mn2 trigonal bipyramids, edges with two equivalent O(5)K2Mn3 trigonal bipyramids, and edges with two equivalent O(1)K3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 79-80°. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to two equivalent K(3), one Mn(1), and two equivalent Mn(2) atoms. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to two equivalent Li(1), one Mn(3), and two equivalent Mn(4) atoms. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to two equivalent K(4), one Mn(4), and two equivalent Mn(3) atoms. is represented by the CIF file [CIF]
data_K4LiMn4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.019
_cell_length_b   6.449
_cell_length_c   13.841
_cell_angle_alpha   90.607
_cell_angle_beta   89.928
_cell_angle_gamma   90.001
_symmetry_Int_Tables_number   1
_cell_volume   269.459
_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  0.249  0.411  0.155  1.0
  K  K1  1  0.250  0.047  0.681  1.0
  K  K2  1  0.751  0.564  0.842  1.0
  K  K3  1  0.750  0.933  0.324  1.0
  Li  Li4  1  0.250  0.200  0.488  1.0
  Mn  Mn5  1  0.250  0.912  0.093  1.0
  Mn  Mn6  1  0.751  0.060  0.914  1.0
  Mn  Mn7  1  0.750  0.463  0.397  1.0
  Mn  Mn8  1  0.249  0.566  0.589  1.0
  O  O9  1  0.750  0.748  0.143  1.0
  O  O10  1  0.251  0.223  0.863  1.0
  O  O11  1  0.251  0.276  0.352  1.0
  O  O12  1  0.749  0.710  0.657  1.0
  O  O13  1  0.750  0.111  0.072  1.0
  O  O14  1  0.251  0.861  0.936  1.0
  O  O15  1  0.749  0.319  0.546  1.0
  O  O16  1  0.250  0.659  0.427  1.0
[/CIF]
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