The compound described by Li2Mn2FeO6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with three equivalent Mn(4)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with three equivalent Mn(3)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Mn(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(4)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(4), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(4), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2Mn2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   4.995
_cell_length_c   10.040
_cell_angle_alpha   89.958
_cell_angle_beta   89.959
_cell_angle_gamma   120.383
_symmetry_Int_Tables_number   1
_cell_volume   216.060
_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  0.167  0.667  0.750  1.0
  Li  Li1  1  0.333  0.833  0.250  1.0
  Li  Li2  1  0.669  0.166  0.750  1.0
  Li  Li3  1  0.834  0.331  0.250  1.0
  Mn  Mn4  1  0.162  0.838  0.500  1.0
  Mn  Mn5  1  0.337  0.663  1.000  1.0
  Mn  Mn6  1  0.662  0.338  1.000  1.0
  Mn  Mn7  1  0.837  0.163  0.500  1.0
  Fe  Fe8  1  1.000  0.000  1.000  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.142  0.143  0.602  1.0
  O  O11  1  0.357  0.357  0.102  1.0
  O  O12  1  0.643  0.643  0.898  1.0
  O  O13  1  0.857  0.858  0.398  1.0
  O  O14  1  0.005  0.644  0.106  1.0
  O  O15  1  0.995  0.356  0.894  1.0
  O  O16  1  0.144  0.505  0.394  1.0
  O  O17  1  0.495  0.856  0.606  1.0
  O  O18  1  0.356  0.995  0.894  1.0
  O  O19  1  0.505  0.144  0.394  1.0
  O  O20  1  0.856  0.495  0.606  1.0
  O  O21  1  0.644  0.005  0.106  1.0
[/CIF]
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The compound described by Li2Mn2FeO6 crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), one O(5), and one O(6) atom. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with three equivalent Mn(4)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share edges with three equivalent Mn(3)O6 octahedra and edges with three equivalent Fe(1)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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 fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Fe(2)O6 octahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 octahedra that share edges with three equivalent Mn(2)O6 octahedra and edges with three equivalent Mn(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Mn(4)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Mn(1), one Mn(4), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Mn(2), one Mn(3), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(2), one Mn(3), and one Fe(1) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(4), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. In the sixth O site, O(6) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(4), and one Fe(2) atom to form a mixture of edge and corner-sharing OLi2Mn2Fe trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2Mn2FeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.995
_cell_length_b   4.995
_cell_length_c   10.040
_cell_angle_alpha   89.958
_cell_angle_beta   89.959
_cell_angle_gamma   120.383
_symmetry_Int_Tables_number   1
_cell_volume   216.060
_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  0.167  0.667  0.750  1.0
  Li  Li1  1  0.333  0.833  0.250  1.0
  Li  Li2  1  0.669  0.166  0.750  1.0
  Li  Li3  1  0.834  0.331  0.250  1.0
  Mn  Mn4  1  0.162  0.838  0.500  1.0
  Mn  Mn5  1  0.337  0.663  1.000  1.0
  Mn  Mn6  1  0.662  0.338  1.000  1.0
  Mn  Mn7  1  0.837  0.163  0.500  1.0
  Fe  Fe8  1  1.000  0.000  1.000  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  O  O10  1  0.142  0.143  0.602  1.0
  O  O11  1  0.357  0.357  0.102  1.0
  O  O12  1  0.643  0.643  0.898  1.0
  O  O13  1  0.857  0.858  0.398  1.0
  O  O14  1  0.005  0.644  0.106  1.0
  O  O15  1  0.995  0.356  0.894  1.0
  O  O16  1  0.144  0.505  0.394  1.0
  O  O17  1  0.495  0.856  0.606  1.0
  O  O18  1  0.356  0.995  0.894  1.0
  O  O19  1  0.505  0.144  0.394  1.0
  O  O20  1  0.856  0.495  0.606  1.0
  O  O21  1  0.644  0.005  0.106  1.0
[/CIF]
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