The compound described by Li2CrMn2O6 crystallizes in the orthorhombic Aea2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) 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 distorted 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 to two equivalent Li(1), one Cr(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OLi2Mn2Cr trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OLi2Mn2Cr trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Cr(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2Mn2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   5.117
_cell_length_c   10.236
_cell_angle_alpha   90.004
_cell_angle_beta   89.998
_cell_angle_gamma   118.458
_symmetry_Int_Tables_number   1
_cell_volume   235.649
_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  0.126  0.618  0.748  1.0
  Li  Li1  1  0.382  0.874  0.252  1.0
  Li  Li2  1  0.626  0.118  0.752  1.0
  Li  Li3  1  0.882  0.374  0.248  1.0
  Mn  Mn4  1  0.165  0.835  0.500  1.0
  Mn  Mn5  1  0.338  0.662  1.000  1.0
  Mn  Mn6  1  0.665  0.335  1.000  1.0
  Mn  Mn7  1  0.838  0.162  0.500  1.0
  Cr  Cr8  1  0.997  0.002  0.000  1.0
  Cr  Cr9  1  0.497  0.502  0.500  1.0
  O  O10  1  0.001  0.657  0.100  1.0
  O  O11  1  0.955  0.312  0.889  1.0
  O  O12  1  0.188  0.544  0.389  1.0
  O  O13  1  0.456  0.812  0.611  1.0
  O  O14  1  0.165  0.162  0.596  1.0
  O  O15  1  0.338  0.335  0.096  1.0
  O  O16  1  0.665  0.662  0.904  1.0
  O  O17  1  0.343  0.999  0.900  1.0
  O  O18  1  0.838  0.835  0.404  1.0
  O  O19  1  0.501  0.157  0.400  1.0
  O  O20  1  0.843  0.499  0.600  1.0
  O  O21  1  0.688  0.045  0.111  1.0
[/CIF]
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The compound described by Li2CrMn2O6 crystallizes in the orthorhombic Aea2 space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) 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 distorted 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 to two equivalent Li(1), one Cr(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OLi2Mn2Cr trigonal bipyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Cr(1), one Mn(1), and one Mn(2) atom to form a mixture of distorted edge and corner-sharing OLi2Mn2Cr trigonal bipyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Cr(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_Li2Mn2CrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.117
_cell_length_b   5.117
_cell_length_c   10.236
_cell_angle_alpha   90.004
_cell_angle_beta   89.998
_cell_angle_gamma   118.458
_symmetry_Int_Tables_number   1
_cell_volume   235.649
_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  0.126  0.618  0.748  1.0
  Li  Li1  1  0.382  0.874  0.252  1.0
  Li  Li2  1  0.626  0.118  0.752  1.0
  Li  Li3  1  0.882  0.374  0.248  1.0
  Mn  Mn4  1  0.165  0.835  0.500  1.0
  Mn  Mn5  1  0.338  0.662  1.000  1.0
  Mn  Mn6  1  0.665  0.335  1.000  1.0
  Mn  Mn7  1  0.838  0.162  0.500  1.0
  Cr  Cr8  1  0.997  0.002  0.000  1.0
  Cr  Cr9  1  0.497  0.502  0.500  1.0
  O  O10  1  0.001  0.657  0.100  1.0
  O  O11  1  0.955  0.312  0.889  1.0
  O  O12  1  0.188  0.544  0.389  1.0
  O  O13  1  0.456  0.812  0.611  1.0
  O  O14  1  0.165  0.162  0.596  1.0
  O  O15  1  0.338  0.335  0.096  1.0
  O  O16  1  0.665  0.662  0.904  1.0
  O  O17  1  0.343  0.999  0.900  1.0
  O  O18  1  0.838  0.835  0.404  1.0
  O  O19  1  0.501  0.157  0.400  1.0
  O  O20  1  0.843  0.499  0.600  1.0
  O  O21  1  0.688  0.045  0.111  1.0
[/CIF]
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