The compound described by Li3MnFe3O8 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(2), and two equivalent O(3) 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 Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)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 Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the third Li site, Li(3) 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 Fe(2)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 Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. 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 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 Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are three 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 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 Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 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 Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), 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 Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Mn(1), one Fe(2), and one Fe(3) atom to form OLi2MnFe2 square pyramids that share corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(2)Li2MnFe2 square pyramids, corners with five equivalent O(1)Li2MnFe2 square pyramids, edges with four equivalent O(3)Li3MnFe2 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(2)Li2MnFe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Fe(1), and one Fe(3) atom to form OLi2MnFe2 square pyramids that share corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)Li2MnFe2 square pyramids, corners with five equivalent O(2)Li2MnFe2 square pyramids, edges with four equivalent O(3)Li3MnFe2 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(1)Li2MnFe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Fe(1), and one Fe(2) atom to form distorted OLi3MnFe2 octahedra that share corners with six equivalent O(3)Li3MnFe2 octahedra, edges with four equivalent O(4)Li2Fe3 square pyramids, edges with four equivalent O(1)Li2MnFe2 square pyramids, and edges with four equivalent O(2)Li2MnFe2 square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi2Fe3 square pyramids that share corners with two equivalent O(1)Li2MnFe2 square pyramids, corners with two equivalent O(2)Li2MnFe2 square pyramids, corners with five equivalent O(4)Li2Fe3 square pyramids, edges with four equivalent O(3)Li3MnFe2 octahedra, edges with two equivalent O(1)Li2MnFe2 square pyramids, and edges with two equivalent O(2)Li2MnFe2 square pyramids. is represented by the CIF card [CIF]
data_Li3MnFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   5.931
_cell_length_c   6.018
_cell_angle_alpha   119.505
_cell_angle_beta   119.008
_cell_angle_gamma   90.160
_symmetry_Int_Tables_number   1
_cell_volume   151.614
_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  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.231  0.778  0.979  1.0
  O  O8  1  0.731  0.780  0.480  1.0
  O  O9  1  0.744  0.784  0.973  1.0
  O  O10  1  0.270  0.772  0.511  1.0
  O  O11  1  0.730  0.228  0.489  1.0
  O  O12  1  0.256  0.216  0.027  1.0
  O  O13  1  0.269  0.220  0.520  1.0
  O  O14  1  0.769  0.222  0.021  1.0
[/CIF]
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The compound described by Li3MnFe3O8 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(2), and two equivalent O(3) 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 Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Fe(1)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 Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the third Li site, Li(3) 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 Fe(2)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 Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. 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 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 Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. There are three 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 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 Fe(2)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-15°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form FeO6 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 Fe(1)O6 octahedra, and edges with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), 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 Fe(1)O6 octahedra, and edges with two equivalent Fe(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), one Mn(1), one Fe(2), and one Fe(3) atom to form OLi2MnFe2 square pyramids that share corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(2)Li2MnFe2 square pyramids, corners with five equivalent O(1)Li2MnFe2 square pyramids, edges with four equivalent O(3)Li3MnFe2 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(2)Li2MnFe2 square pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Fe(1), and one Fe(3) atom to form OLi2MnFe2 square pyramids that share corners with two equivalent O(4)Li2Fe3 square pyramids, corners with two equivalent O(1)Li2MnFe2 square pyramids, corners with five equivalent O(2)Li2MnFe2 square pyramids, edges with four equivalent O(3)Li3MnFe2 octahedra, edges with two equivalent O(4)Li2Fe3 square pyramids, and edges with two equivalent O(1)Li2MnFe2 square pyramids. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Fe(1), and one Fe(2) atom to form distorted OLi3MnFe2 octahedra that share corners with six equivalent O(3)Li3MnFe2 octahedra, edges with four equivalent O(4)Li2Fe3 square pyramids, edges with four equivalent O(1)Li2MnFe2 square pyramids, and edges with four equivalent O(2)Li2MnFe2 square pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Fe(1), one Fe(2), and one Fe(3) atom to form OLi2Fe3 square pyramids that share corners with two equivalent O(1)Li2MnFe2 square pyramids, corners with two equivalent O(2)Li2MnFe2 square pyramids, corners with five equivalent O(4)Li2Fe3 square pyramids, edges with four equivalent O(3)Li3MnFe2 octahedra, edges with two equivalent O(1)Li2MnFe2 square pyramids, and edges with two equivalent O(2)Li2MnFe2 square pyramids. is represented by the CIF card [CIF]
data_Li3MnFe3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   5.931
_cell_length_c   6.018
_cell_angle_alpha   119.505
_cell_angle_beta   119.008
_cell_angle_gamma   90.160
_symmetry_Int_Tables_number   1
_cell_volume   151.614
_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  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.000  0.500  0.000  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  Fe  Fe4  1  0.000  0.000  0.500  1.0
  Fe  Fe5  1  0.500  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.231  0.778  0.979  1.0
  O  O8  1  0.731  0.780  0.480  1.0
  O  O9  1  0.744  0.784  0.973  1.0
  O  O10  1  0.270  0.772  0.511  1.0
  O  O11  1  0.730  0.228  0.489  1.0
  O  O12  1  0.256  0.216  0.027  1.0
  O  O13  1  0.269  0.220  0.520  1.0
  O  O14  1  0.769  0.222  0.021  1.0
[/CIF]
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