The compound described by Li3Mn2(FeO4)2 crystallizes in the monoclinic C2/m 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(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. 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(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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Fe(2) atom to form OLi3Mn2Fe octahedra that share corners with six equivalent O(1)Li3Mn2Fe octahedra, edges with four equivalent O(3)Li2Mn2Fe square pyramids, and edges with eight equivalent O(2)Li2MnFe2 square pyramids. The corner-sharing octahedra are not tilted. 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(2) atom to form OLi2MnFe2 square pyramids that share corners with two equivalent O(3)Li2Mn2Fe square pyramids, corners with seven equivalent O(2)Li2MnFe2 square pyramids, edges with four equivalent O(1)Li3Mn2Fe octahedra, edges with two equivalent O(3)Li2Mn2Fe square pyramids, and edges with two equivalent O(2)Li2MnFe2 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share corners with four equivalent O(2)Li2MnFe2 square pyramids, corners with five equivalent O(3)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn2Fe octahedra, and edges with four equivalent O(2)Li2MnFe2 square pyramids. is represented by the CIF card [CIF]
data_Li3Mn2(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.838
_cell_length_b   5.838
_cell_length_c   5.920
_cell_angle_alpha   59.181
_cell_angle_beta   59.181
_cell_angle_gamma   59.428
_symmetry_Int_Tables_number   1
_cell_volume   140.306
_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  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.752  0.752  0.229  1.0
  O  O8  1  0.243  0.784  0.255  1.0
  O  O9  1  0.761  0.761  0.767  1.0
  O  O10  1  0.784  0.243  0.255  1.0
  O  O11  1  0.216  0.757  0.745  1.0
  O  O12  1  0.239  0.239  0.233  1.0
  O  O13  1  0.757  0.216  0.745  1.0
  O  O14  1  0.248  0.248  0.771  1.0
[/CIF]
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The compound described by Li3Mn2(FeO4)2 crystallizes in the monoclinic C2/m 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(3) atoms to form LiO6 octahedra that share corners with six equivalent Mn(1)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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. 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(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(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-9°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Fe(2) atom to form OLi3Mn2Fe octahedra that share corners with six equivalent O(1)Li3Mn2Fe octahedra, edges with four equivalent O(3)Li2Mn2Fe square pyramids, and edges with eight equivalent O(2)Li2MnFe2 square pyramids. The corner-sharing octahedra are not tilted. 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(2) atom to form OLi2MnFe2 square pyramids that share corners with two equivalent O(3)Li2Mn2Fe square pyramids, corners with seven equivalent O(2)Li2MnFe2 square pyramids, edges with four equivalent O(1)Li3Mn2Fe octahedra, edges with two equivalent O(3)Li2Mn2Fe square pyramids, and edges with two equivalent O(2)Li2MnFe2 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share corners with four equivalent O(2)Li2MnFe2 square pyramids, corners with five equivalent O(3)Li2Mn2Fe square pyramids, edges with four equivalent O(1)Li3Mn2Fe octahedra, and edges with four equivalent O(2)Li2MnFe2 square pyramids. is represented by the CIF card [CIF]
data_Li3Mn2(FeO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.838
_cell_length_b   5.838
_cell_length_c   5.920
_cell_angle_alpha   59.181
_cell_angle_beta   59.181
_cell_angle_gamma   59.428
_symmetry_Int_Tables_number   1
_cell_volume   140.306
_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  0.500  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.500  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.752  0.752  0.229  1.0
  O  O8  1  0.243  0.784  0.255  1.0
  O  O9  1  0.761  0.761  0.767  1.0
  O  O10  1  0.784  0.243  0.255  1.0
  O  O11  1  0.216  0.757  0.745  1.0
  O  O12  1  0.239  0.239  0.233  1.0
  O  O13  1  0.757  0.216  0.745  1.0
  O  O14  1  0.248  0.248  0.771  1.0
[/CIF]
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