The crystal structure described by LiBa2Mn2O6 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a trigonal planar geometry to two equivalent Ba(2), one O(2), and two equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(2), two equivalent O(4), four equivalent O(1), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-20°. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Mn(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Ba(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Ba2LiMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.818
_cell_length_b   5.814
_cell_length_c   5.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.913
_symmetry_Int_Tables_number   1
_cell_volume   152.827
_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  0.671  0.328  0.250  1.0
  Ba  Ba1  1  0.315  0.685  0.750  1.0
  Li  Li2  1  0.349  0.652  0.250  1.0
  Mn  Mn3  1  0.998  0.002  0.505  1.0
  Mn  Mn4  1  0.998  0.002  0.995  1.0
  O  O5  1  0.841  0.711  0.750  1.0
  O  O6  1  0.171  0.830  0.250  1.0
  O  O7  1  0.706  0.839  0.250  1.0
  O  O8  1  0.289  0.160  0.750  1.0
  O  O9  1  0.160  0.294  0.250  1.0
  O  O10  1  0.835  0.164  0.750  1.0
[/CIF]
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The crystal structure described by LiBa2Mn2O6 crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded in a trigonal planar geometry to two equivalent Ba(2), one O(2), and two equivalent O(3) atoms. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded to two equivalent O(2), two equivalent O(4), four equivalent O(1), and four equivalent O(3) atoms to form BaO12 cuboctahedra that share corners with six equivalent Ba(1)O12 cuboctahedra, corners with six equivalent Mn(1)O6 octahedra, faces with two equivalent Ba(1)O12 cuboctahedra, and faces with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-20°. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to two equivalent Li(1), two equivalent O(2), two equivalent O(4), and four equivalent O(1) atoms. Mn(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with three equivalent Ba(1)O12 cuboctahedra, faces with three equivalent Ba(1)O12 cuboctahedra, and faces with two equivalent Mn(1)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted L-shaped geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), two equivalent Ba(1), and two equivalent Mn(1) atoms. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Ba(2), and two equivalent Mn(1) atoms. is represented by the CIF card [CIF]
data_Ba2LiMn2O6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.818
_cell_length_b   5.814
_cell_length_c   5.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.913
_symmetry_Int_Tables_number   1
_cell_volume   152.827
_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  0.671  0.328  0.250  1.0
  Ba  Ba1  1  0.315  0.685  0.750  1.0
  Li  Li2  1  0.349  0.652  0.250  1.0
  Mn  Mn3  1  0.998  0.002  0.505  1.0
  Mn  Mn4  1  0.998  0.002  0.995  1.0
  O  O5  1  0.841  0.711  0.750  1.0
  O  O6  1  0.171  0.830  0.250  1.0
  O  O7  1  0.706  0.839  0.250  1.0
  O  O8  1  0.289  0.160  0.750  1.0
  O  O9  1  0.160  0.294  0.250  1.0
  O  O10  1  0.835  0.164  0.750  1.0
[/CIF]
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