The crystal structure described by LiBa2Mn2O6 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted face-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form face-sharing MnO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded to one Li(1), one Ba(1), one Ba(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted face and edge-sharing OBa2LiMn2 square pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LiMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   6.164
_cell_length_c   5.223
_cell_angle_alpha   104.071
_cell_angle_beta   90.000
_cell_angle_gamma   118.493
_symmetry_Int_Tables_number   1
_cell_volume   159.936
_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
  Ba  Ba0  1  0.664  0.329  0.233  1.0
  Ba  Ba1  1  0.374  0.747  0.617  1.0
  Li  Li2  1  0.206  0.412  0.998  1.0
  Mn  Mn3  1  0.001  0.001  0.510  1.0
  Mn  Mn4  1  0.979  0.958  0.004  1.0
  O  O5  1  0.837  0.674  0.703  1.0
  O  O6  1  0.145  0.840  0.221  1.0
  O  O7  1  0.695  0.840  0.221  1.0
  O  O8  1  0.279  0.132  0.811  1.0
  O  O9  1  0.145  0.289  0.297  1.0
  O  O10  1  0.853  0.132  0.811  1.0
[/CIF]
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The crystal structure described by LiBa2Mn2O6 crystallizes in the monoclinic Cm space group. Li(1) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one O(1), two equivalent O(3), two equivalent O(4), and four equivalent O(2) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(4), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted face-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form face-sharing MnO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ba(1), two equivalent Ba(2), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Ba(2), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded to one Li(1), one Ba(1), one Ba(2), one Mn(1), and one Mn(2) atom to form a mixture of distorted face and edge-sharing OBa2LiMn2 square pyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Ba(2), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2LiMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.882
_cell_length_b   6.164
_cell_length_c   5.223
_cell_angle_alpha   104.071
_cell_angle_beta   90.000
_cell_angle_gamma   118.493
_symmetry_Int_Tables_number   1
_cell_volume   159.936
_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
  Ba  Ba0  1  0.664  0.329  0.233  1.0
  Ba  Ba1  1  0.374  0.747  0.617  1.0
  Li  Li2  1  0.206  0.412  0.998  1.0
  Mn  Mn3  1  0.001  0.001  0.510  1.0
  Mn  Mn4  1  0.979  0.958  0.004  1.0
  O  O5  1  0.837  0.674  0.703  1.0
  O  O6  1  0.145  0.840  0.221  1.0
  O  O7  1  0.695  0.840  0.221  1.0
  O  O8  1  0.279  0.132  0.811  1.0
  O  O9  1  0.145  0.289  0.297  1.0
  O  O10  1  0.853  0.132  0.811  1.0
[/CIF]
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