The compound described by Li2Mn2FeO6 crystallizes in the orthorhombic Aea2 space group. Li(1) is bonded in a 4-coordinate geometry to 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 two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Fe(1)O6 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 MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Fe trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Fe trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2Mn2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.127
_cell_length_b   5.127
_cell_length_c   10.296
_cell_angle_alpha   89.998
_cell_angle_beta   89.998
_cell_angle_gamma   118.543
_symmetry_Int_Tables_number   1
_cell_volume   237.735
_cell_formula_units_Z   2
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
  Li  Li0  1  0.125  0.622  0.748  1.0
  Li  Li1  1  0.378  0.875  0.252  1.0
  Li  Li2  1  0.625  0.122  0.752  1.0
  Li  Li3  1  0.878  0.375  0.248  1.0
  Mn  Mn4  1  0.166  0.834  0.500  1.0
  Mn  Mn5  1  0.339  0.661  1.000  1.0
  Mn  Mn6  1  0.665  0.335  1.000  1.0
  Mn  Mn7  1  0.839  0.161  0.500  1.0
  Fe  Fe8  1  0.996  0.004  1.000  1.0
  Fe  Fe9  1  0.496  0.504  0.500  1.0
  O  O10  1  0.163  0.157  0.596  1.0
  O  O11  1  0.343  0.337  0.096  1.0
  O  O12  1  0.663  0.657  0.904  1.0
  O  O13  1  0.843  0.837  0.404  1.0
  O  O14  1  0.003  0.653  0.099  1.0
  O  O15  1  0.954  0.313  0.887  1.0
  O  O16  1  0.187  0.546  0.387  1.0
  O  O17  1  0.454  0.813  0.613  1.0
  O  O18  1  0.347  0.997  0.901  1.0
  O  O19  1  0.503  0.153  0.401  1.0
  O  O20  1  0.847  0.497  0.599  1.0
  O  O21  1  0.687  0.046  0.113  1.0
[/CIF]
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The compound described by Li2Mn2FeO6 crystallizes in the orthorhombic Aea2 space group. Li(1) is bonded in a 4-coordinate geometry to 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 two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Fe(1)O6 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 MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(2)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(2), and one Fe(1) atom. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Fe trigonal bipyramids. In the third O site, O(3) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and one Fe(1) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Fe trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2Mn2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.127
_cell_length_b   5.127
_cell_length_c   10.296
_cell_angle_alpha   89.998
_cell_angle_beta   89.998
_cell_angle_gamma   118.543
_symmetry_Int_Tables_number   1
_cell_volume   237.735
_cell_formula_units_Z   2
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
  Li  Li0  1  0.125  0.622  0.748  1.0
  Li  Li1  1  0.378  0.875  0.252  1.0
  Li  Li2  1  0.625  0.122  0.752  1.0
  Li  Li3  1  0.878  0.375  0.248  1.0
  Mn  Mn4  1  0.166  0.834  0.500  1.0
  Mn  Mn5  1  0.339  0.661  1.000  1.0
  Mn  Mn6  1  0.665  0.335  1.000  1.0
  Mn  Mn7  1  0.839  0.161  0.500  1.0
  Fe  Fe8  1  0.996  0.004  1.000  1.0
  Fe  Fe9  1  0.496  0.504  0.500  1.0
  O  O10  1  0.163  0.157  0.596  1.0
  O  O11  1  0.343  0.337  0.096  1.0
  O  O12  1  0.663  0.657  0.904  1.0
  O  O13  1  0.843  0.837  0.404  1.0
  O  O14  1  0.003  0.653  0.099  1.0
  O  O15  1  0.954  0.313  0.887  1.0
  O  O16  1  0.187  0.546  0.387  1.0
  O  O17  1  0.454  0.813  0.613  1.0
  O  O18  1  0.347  0.997  0.901  1.0
  O  O19  1  0.503  0.153  0.401  1.0
  O  O20  1  0.847  0.497  0.599  1.0
  O  O21  1  0.687  0.046  0.113  1.0
[/CIF]
.