The material structure described by Li3Mn3FeO8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Mn site, Mn(2) 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 six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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 two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra, edges with four equivalent O(2)Li2Mn2Fe square pyramids, edges with four equivalent O(3)Li2Mn2Fe square pyramids, and edges with four equivalent O(4)Li2Mn2Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share corners with two equivalent O(3)Li2Mn2Fe square pyramids, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with five equivalent O(2)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li2Mn2Fe square pyramids, and edges with two equivalent O(4)Li2Mn2Fe square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(3), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share corners with two equivalent O(2)Li2Mn2Fe square pyramids, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with five equivalent O(3)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn2Fe square pyramids, and edges with two equivalent O(4)Li2Mn2Fe 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 OLi2Mn2Fe square pyramids that share corners with two equivalent O(2)Li2Mn2Fe square pyramids, corners with two equivalent O(3)Li2Mn2Fe square pyramids, corners with five equivalent O(4)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn2Fe square pyramids, and edges with two equivalent O(3)Li2Mn2Fe square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.948
_cell_length_b   5.960
_cell_length_c   5.963
_cell_angle_alpha   89.515
_cell_angle_beta   119.799
_cell_angle_gamma   119.757
_symmetry_Int_Tables_number   1
_cell_volume   151.078
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.515  0.242  0.776  1.0
  O  O8  1  0.471  0.220  0.219  1.0
  O  O9  1  0.958  0.202  0.722  1.0
  O  O10  1  0.485  0.758  0.224  1.0
  O  O11  1  0.963  0.209  0.234  1.0
  O  O12  1  0.529  0.780  0.781  1.0
  O  O13  1  0.042  0.798  0.278  1.0
  O  O14  1  0.037  0.791  0.766  1.0
[/CIF]
.
The material structure described by Li3Mn3FeO8 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. In the second Mn site, Mn(2) 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 six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(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(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-10°. 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 two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom to form OLi3Mn3 octahedra that share corners with six equivalent O(1)Li3Mn3 octahedra, edges with four equivalent O(2)Li2Mn2Fe square pyramids, edges with four equivalent O(3)Li2Mn2Fe square pyramids, and edges with four equivalent O(4)Li2Mn2Fe square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share corners with two equivalent O(3)Li2Mn2Fe square pyramids, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with five equivalent O(2)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li2Mn2Fe square pyramids, and edges with two equivalent O(4)Li2Mn2Fe square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(3), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share corners with two equivalent O(2)Li2Mn2Fe square pyramids, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with five equivalent O(3)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn2Fe square pyramids, and edges with two equivalent O(4)Li2Mn2Fe 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 OLi2Mn2Fe square pyramids that share corners with two equivalent O(2)Li2Mn2Fe square pyramids, corners with two equivalent O(3)Li2Mn2Fe square pyramids, corners with five equivalent O(4)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(2)Li2Mn2Fe square pyramids, and edges with two equivalent O(3)Li2Mn2Fe square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.948
_cell_length_b   5.960
_cell_length_c   5.963
_cell_angle_alpha   89.515
_cell_angle_beta   119.799
_cell_angle_gamma   119.757
_symmetry_Int_Tables_number   1
_cell_volume   151.078
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.500  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Mn  Mn5  1  0.500  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.515  0.242  0.776  1.0
  O  O8  1  0.471  0.220  0.219  1.0
  O  O9  1  0.958  0.202  0.722  1.0
  O  O10  1  0.485  0.758  0.224  1.0
  O  O11  1  0.963  0.209  0.234  1.0
  O  O12  1  0.529  0.780  0.781  1.0
  O  O13  1  0.042  0.798  0.278  1.0
  O  O14  1  0.037  0.791  0.766  1.0
[/CIF]
.