The material structure described by Li3Mn3(FeO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. 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(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), two equivalent Mn(2), and one Fe(1) atom to form OLiMn3Fe square pyramids that share  a cornercorner with one O(1)LiMn3Fe square pyramid, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(5)Li3MnFe square pyramids,  an edgeedge with one O(3)Li3Fe2 square pyramid,  an edgeedge with one O(5)Li3MnFe square pyramid,  an edgeedge with one O(1)LiMn3Fe square pyramid, and edges with three equivalent O(4)Li2Mn2Fe square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), two equivalent Mn(2), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi3Fe2 square pyramids that share  a cornercorner with one O(3)Li3Fe2 square pyramid, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with two equivalent O(5)Li3MnFe square pyramids, corners with two equivalent O(1)LiMn3Fe square pyramids,  an edgeedge with one O(1)LiMn3Fe square pyramid, edges with two equivalent O(4)Li2Mn2Fe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, and edges with three equivalent O(5)Li3MnFe square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Fe(1) atom to form distorted OLi2Mn2Fe square pyramids that share corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with two equivalent O(5)Li3MnFe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, edges with two equivalent O(5)Li3MnFe square pyramids, and edges with three equivalent O(1)LiMn3Fe square pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Mn(2), and one Fe(1) atom to form OLi3MnFe square pyramids that share  a cornercorner with one O(5)Li3MnFe square pyramid, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(1)LiMn3Fe square pyramids,  an edgeedge with one O(5)Li3MnFe square pyramid,  an edgeedge with one O(1)LiMn3Fe square pyramid, edges with two equivalent O(4)Li2Mn2Fe square pyramids, and edges with three equivalent O(3)Li3Fe2 square pyramids. is represented by the CIF file [CIF]
data_Li3Mn3(FeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.102
_cell_length_b   5.164
_cell_length_c   7.923
_cell_angle_alpha   71.970
_cell_angle_beta   72.148
_cell_angle_gamma   80.754
_symmetry_Int_Tables_number   1
_cell_volume   188.430
_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  0.210  0.484  0.585  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.790  0.516  0.415  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.695  0.009  0.101  1.0
  Mn  Mn5  1  0.305  0.991  0.899  1.0
  Fe  Fe6  1  0.116  0.002  0.315  1.0
  Fe  Fe7  1  0.884  0.998  0.685  1.0
  O  O8  1  0.033  0.773  0.128  1.0
  O  O9  1  0.354  0.204  0.052  1.0
  O  O10  1  0.115  0.231  0.469  1.0
  O  O11  1  0.205  0.759  0.780  1.0
  O  O12  1  0.478  0.802  0.325  1.0
  O  O13  1  0.522  0.198  0.675  1.0
  O  O14  1  0.795  0.241  0.220  1.0
  O  O15  1  0.885  0.769  0.531  1.0
  O  O16  1  0.646  0.796  0.948  1.0
  O  O17  1  0.967  0.227  0.872  1.0
[/CIF]
.
The material structure described by Li3Mn3(FeO5)2 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-18°. In the second Li site, Li(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 11°. 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(4) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 11-13°. In the second Mn site, Mn(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form MnO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with three equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-16°. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted FeO6 octahedra that share  a cornercorner with one Mn(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-18°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), two equivalent Mn(2), and one Fe(1) atom to form OLiMn3Fe square pyramids that share  a cornercorner with one O(1)LiMn3Fe square pyramid, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(5)Li3MnFe square pyramids,  an edgeedge with one O(3)Li3Fe2 square pyramid,  an edgeedge with one O(5)Li3MnFe square pyramid,  an edgeedge with one O(1)LiMn3Fe square pyramid, and edges with three equivalent O(4)Li2Mn2Fe square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Mn(1), two equivalent Mn(2), and one Fe(1) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and two equivalent Fe(1) atoms to form OLi3Fe2 square pyramids that share  a cornercorner with one O(3)Li3Fe2 square pyramid, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with two equivalent O(5)Li3MnFe square pyramids, corners with two equivalent O(1)LiMn3Fe square pyramids,  an edgeedge with one O(1)LiMn3Fe square pyramid, edges with two equivalent O(4)Li2Mn2Fe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, and edges with three equivalent O(5)Li3MnFe square pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Fe(1) atom to form distorted OLi2Mn2Fe square pyramids that share corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with two equivalent O(5)Li3MnFe square pyramids, edges with two equivalent O(3)Li3Fe2 square pyramids, edges with two equivalent O(5)Li3MnFe square pyramids, and edges with three equivalent O(1)LiMn3Fe square pyramids. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), one Mn(2), and one Fe(1) atom to form OLi3MnFe square pyramids that share  a cornercorner with one O(5)Li3MnFe square pyramid, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with two equivalent O(3)Li3Fe2 square pyramids, corners with three equivalent O(1)LiMn3Fe square pyramids,  an edgeedge with one O(5)Li3MnFe square pyramid,  an edgeedge with one O(1)LiMn3Fe square pyramid, edges with two equivalent O(4)Li2Mn2Fe square pyramids, and edges with three equivalent O(3)Li3Fe2 square pyramids. is represented by the CIF file [CIF]
data_Li3Mn3(FeO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.102
_cell_length_b   5.164
_cell_length_c   7.923
_cell_angle_alpha   71.970
_cell_angle_beta   72.148
_cell_angle_gamma   80.754
_symmetry_Int_Tables_number   1
_cell_volume   188.430
_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  0.210  0.484  0.585  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.790  0.516  0.415  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.695  0.009  0.101  1.0
  Mn  Mn5  1  0.305  0.991  0.899  1.0
  Fe  Fe6  1  0.116  0.002  0.315  1.0
  Fe  Fe7  1  0.884  0.998  0.685  1.0
  O  O8  1  0.033  0.773  0.128  1.0
  O  O9  1  0.354  0.204  0.052  1.0
  O  O10  1  0.115  0.231  0.469  1.0
  O  O11  1  0.205  0.759  0.780  1.0
  O  O12  1  0.478  0.802  0.325  1.0
  O  O13  1  0.522  0.198  0.675  1.0
  O  O14  1  0.795  0.241  0.220  1.0
  O  O15  1  0.885  0.769  0.531  1.0
  O  O16  1  0.646  0.796  0.948  1.0
  O  O17  1  0.967  0.227  0.872  1.0
[/CIF]
.