The material structure described by LiBa2Mn2O6 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Ba(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form face-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted face-sharing MnO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_Ba2LiMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.245
_cell_length_b   5.644
_cell_length_c   5.258
_cell_angle_alpha   90.141
_cell_angle_beta   74.558
_cell_angle_gamma   116.968
_symmetry_Int_Tables_number   1
_cell_volume   157.710
_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  0.613  0.307  0.192  1.0
  Ba  Ba1  1  0.387  0.693  0.808  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  1.000  1.000  0.500  1.0
  Mn  Mn4  1  1.000  1.000  0.000  1.0
  O  O5  1  0.846  0.687  0.767  1.0
  O  O6  1  0.154  0.840  0.234  1.0
  O  O7  1  0.727  0.863  0.325  1.0
  O  O8  1  0.273  0.137  0.675  1.0
  O  O9  1  0.154  0.313  0.233  1.0
  O  O10  1  0.846  0.160  0.766  1.0
[/CIF]
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The material structure described by LiBa2Mn2O6 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Ba(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(2), and three equivalent O(3) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form face-sharing MnO6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted face-sharing MnO6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Ba(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent Ba(1), one Mn(1), and one Mn(2) atom. is represented by the CIF file [CIF]
data_Ba2LiMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.245
_cell_length_b   5.644
_cell_length_c   5.258
_cell_angle_alpha   90.141
_cell_angle_beta   74.558
_cell_angle_gamma   116.968
_symmetry_Int_Tables_number   1
_cell_volume   157.710
_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  0.613  0.307  0.192  1.0
  Ba  Ba1  1  0.387  0.693  0.808  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Mn  Mn3  1  1.000  1.000  0.500  1.0
  Mn  Mn4  1  1.000  1.000  0.000  1.0
  O  O5  1  0.846  0.687  0.767  1.0
  O  O6  1  0.154  0.840  0.234  1.0
  O  O7  1  0.727  0.863  0.325  1.0
  O  O8  1  0.273  0.137  0.675  1.0
  O  O9  1  0.154  0.313  0.233  1.0
  O  O10  1  0.846  0.160  0.766  1.0
[/CIF]
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