The compound described by Li2CrMn2O6 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(2)O6 octahedra. 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 Cr(1)O6 octahedra and edges with three equivalent Mn(2)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 MnO6 octahedra that share edges with three equivalent Cr(1)O6 octahedra and edges with three equivalent Mn(1)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 Cr(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Cr trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Cr trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   10.259
_cell_length_c   5.118
_cell_angle_alpha   89.989
_cell_angle_beta   118.502
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   236.103
_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  0.617  0.750  0.117  1.0
  Li  Li1  1  0.883  0.250  0.384  1.0
  Li  Li2  1  0.130  0.750  0.630  1.0
  Li  Li3  1  0.370  0.250  0.870  1.0
  Mn  Mn4  1  0.661  0.000  0.338  1.0
  Mn  Mn5  1  0.334  0.000  0.665  1.0
  Mn  Mn6  1  0.839  0.500  0.161  1.0
  Mn  Mn7  1  0.166  0.500  0.834  1.0
  Cr  Cr8  1  0.001  1.000  0.998  1.0
  Cr  Cr9  1  0.499  0.500  0.502  1.0
  O  O10  1  0.166  0.595  0.162  1.0
  O  O11  1  0.333  0.095  0.338  1.0
  O  O12  1  0.661  0.905  0.666  1.0
  O  O13  1  0.839  0.405  0.834  1.0
  O  O14  1  0.656  0.100  0.002  1.0
  O  O15  1  0.312  0.890  0.957  1.0
  O  O16  1  0.503  0.400  0.157  1.0
  O  O17  1  0.844  0.600  0.497  1.0
  O  O18  1  0.997  0.900  0.343  1.0
  O  O19  1  0.188  0.390  0.543  1.0
  O  O20  1  0.458  0.610  0.812  1.0
  O  O21  1  0.042  0.110  0.688  1.0
[/CIF]
.
The compound described by Li2CrMn2O6 crystallizes in the orthorhombic C222_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to two equivalent O(2) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a distorted see-saw-like geometry to two equivalent O(2) and two equivalent O(3) atoms. Cr(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CrO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(2)O6 octahedra. 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 Cr(1)O6 octahedra and edges with three equivalent Mn(2)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 MnO6 octahedra that share edges with three equivalent Cr(1)O6 octahedra and edges with three equivalent Mn(1)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 Cr(1), one Mn(1), and one Mn(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Cr(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Cr trigonal bipyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Cr(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing OLi2Mn2Cr trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   10.259
_cell_length_c   5.118
_cell_angle_alpha   89.989
_cell_angle_beta   118.502
_cell_angle_gamma   89.992
_symmetry_Int_Tables_number   1
_cell_volume   236.103
_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  0.617  0.750  0.117  1.0
  Li  Li1  1  0.883  0.250  0.384  1.0
  Li  Li2  1  0.130  0.750  0.630  1.0
  Li  Li3  1  0.370  0.250  0.870  1.0
  Mn  Mn4  1  0.661  0.000  0.338  1.0
  Mn  Mn5  1  0.334  0.000  0.665  1.0
  Mn  Mn6  1  0.839  0.500  0.161  1.0
  Mn  Mn7  1  0.166  0.500  0.834  1.0
  Cr  Cr8  1  0.001  1.000  0.998  1.0
  Cr  Cr9  1  0.499  0.500  0.502  1.0
  O  O10  1  0.166  0.595  0.162  1.0
  O  O11  1  0.333  0.095  0.338  1.0
  O  O12  1  0.661  0.905  0.666  1.0
  O  O13  1  0.839  0.405  0.834  1.0
  O  O14  1  0.656  0.100  0.002  1.0
  O  O15  1  0.312  0.890  0.957  1.0
  O  O16  1  0.503  0.400  0.157  1.0
  O  O17  1  0.844  0.600  0.497  1.0
  O  O18  1  0.997  0.900  0.343  1.0
  O  O19  1  0.188  0.390  0.543  1.0
  O  O20  1  0.458  0.610  0.812  1.0
  O  O21  1  0.042  0.110  0.688  1.0
[/CIF]
.