The material described by Li2Mn3(FeO4)3 is Corundum-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Fe sites. In the first Fe site, 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 corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.110
_cell_length_b   6.062
_cell_length_c   7.981
_cell_angle_alpha   76.076
_cell_angle_beta   77.457
_cell_angle_gamma   73.390
_symmetry_Int_Tables_number   1
_cell_volume   227.001
_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
  Li  Li0  1  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.002  0.663  0.333  1.0
  Mn  Mn3  1  0.998  0.337  0.667  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.502  0.168  0.837  1.0
  Fe  Fe7  1  0.498  0.832  0.163  1.0
  O  O8  1  0.762  0.639  0.558  1.0
  O  O9  1  0.273  0.787  0.404  1.0
  O  O10  1  0.749  0.527  0.273  1.0
  O  O11  1  0.727  0.213  0.596  1.0
  O  O12  1  0.215  0.694  0.100  1.0
  O  O13  1  0.238  0.361  0.442  1.0
  O  O14  1  0.785  0.306  0.900  1.0
  O  O15  1  0.779  0.961  0.238  1.0
  O  O16  1  0.251  0.473  0.727  1.0
  O  O17  1  0.247  0.140  0.064  1.0
  O  O18  1  0.753  0.860  0.936  1.0
  O  O19  1  0.221  0.039  0.762  1.0
[/CIF]
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The material described by Li2Mn3(FeO4)3 is Corundum-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-15°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(4), two equivalent O(5), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two inequivalent Fe sites. In the first Fe site, 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 corners with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 12°. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with two equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 12-13°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), two equivalent Mn(1), and one Fe(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Fe(1), and one Fe(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(2), and one Fe(2) atom. In the fifth O site, O(5) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Fe(2) atom. In the sixth O site, O(6) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(2), and two equivalent Fe(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Mn3(FeO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.110
_cell_length_b   6.062
_cell_length_c   7.981
_cell_angle_alpha   76.076
_cell_angle_beta   77.457
_cell_angle_gamma   73.390
_symmetry_Int_Tables_number   1
_cell_volume   227.001
_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
  Li  Li0  1  0.500  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.000  1.0
  Mn  Mn2  1  0.002  0.663  0.333  1.0
  Mn  Mn3  1  0.998  0.337  0.667  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.500  0.500  1.0
  Fe  Fe6  1  0.502  0.168  0.837  1.0
  Fe  Fe7  1  0.498  0.832  0.163  1.0
  O  O8  1  0.762  0.639  0.558  1.0
  O  O9  1  0.273  0.787  0.404  1.0
  O  O10  1  0.749  0.527  0.273  1.0
  O  O11  1  0.727  0.213  0.596  1.0
  O  O12  1  0.215  0.694  0.100  1.0
  O  O13  1  0.238  0.361  0.442  1.0
  O  O14  1  0.785  0.306  0.900  1.0
  O  O15  1  0.779  0.961  0.238  1.0
  O  O16  1  0.251  0.473  0.727  1.0
  O  O17  1  0.247  0.140  0.064  1.0
  O  O18  1  0.753  0.860  0.936  1.0
  O  O19  1  0.221  0.039  0.762  1.0
[/CIF]
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