The compound described by Li3Mn3FeO8 crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with seven equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-48°. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with seven equivalent Li(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. Fe(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form edge-sharing OLi3Mn3 octahedra. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Fe(1) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share corners with seven equivalent O(3)Li2Mn2Fe square pyramids, corners with two equivalent O(2)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li2Mn2Fe square pyramids, and edges with two equivalent O(2)Li2Mn2Fe trigonal bipyramids. 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 two equivalent O(3)Li2Mn2Fe square pyramids, corners with seven equivalent O(2)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li2Mn2Fe square pyramids, and edges with two equivalent O(2)Li2Mn2Fe trigonal bipyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li3Mn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.734
_cell_length_b   5.734
_cell_length_c   9.521
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   271.141
_cell_formula_units_Z   2
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  0.168  0.832  0.446  1.0
  Li  Li1  1  0.664  0.832  0.446  1.0
  Li  Li2  1  0.168  0.336  0.446  1.0
  Li  Li3  1  0.832  0.664  0.946  1.0
  Li  Li4  1  0.336  0.168  0.946  1.0
  Li  Li5  1  0.832  0.168  0.946  1.0
  Mn  Mn6  1  0.166  0.834  0.715  1.0
  Mn  Mn7  1  0.668  0.834  0.715  1.0
  Mn  Mn8  1  0.166  0.332  0.715  1.0
  Mn  Mn9  1  0.834  0.668  0.215  1.0
  Mn  Mn10  1  0.332  0.166  0.215  1.0
  Mn  Mn11  1  0.834  0.166  0.215  1.0
  Fe  Fe12  1  0.333  0.667  0.996  1.0
  Fe  Fe13  1  0.667  0.333  0.496  1.0
  O  O14  1  0.000  0.000  0.823  1.0
  O  O15  1  0.000  0.000  0.323  1.0
  O  O16  1  0.156  0.844  0.098  1.0
  O  O17  1  0.486  0.973  0.835  1.0
  O  O18  1  0.687  0.844  0.098  1.0
  O  O19  1  0.333  0.667  0.603  1.0
  O  O20  1  0.027  0.514  0.835  1.0
  O  O21  1  0.486  0.514  0.835  1.0
  O  O22  1  0.844  0.687  0.598  1.0
  O  O23  1  0.156  0.313  0.098  1.0
  O  O24  1  0.514  0.486  0.335  1.0
  O  O25  1  0.973  0.486  0.335  1.0
  O  O26  1  0.667  0.333  0.103  1.0
  O  O27  1  0.313  0.156  0.598  1.0
  O  O28  1  0.514  0.027  0.335  1.0
  O  O29  1  0.844  0.156  0.598  1.0
[/CIF]
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The compound described by Li3Mn3FeO8 crystallizes in the hexagonal P6_3mc space group. Li(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with seven equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-48°. Mn(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with seven equivalent Li(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-53°. Fe(1) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Mn(1) atoms to form edge-sharing OLi3Mn3 octahedra. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Mn(1), and one Fe(1) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share corners with seven equivalent O(3)Li2Mn2Fe square pyramids, corners with two equivalent O(2)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li2Mn2Fe square pyramids, and edges with two equivalent O(2)Li2Mn2Fe trigonal bipyramids. 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 two equivalent O(3)Li2Mn2Fe square pyramids, corners with seven equivalent O(2)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(1)Li3Mn3 octahedra, edges with two equivalent O(3)Li2Mn2Fe square pyramids, and edges with two equivalent O(2)Li2Mn2Fe trigonal bipyramids. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li3Mn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.734
_cell_length_b   5.734
_cell_length_c   9.521
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   271.141
_cell_formula_units_Z   2
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  0.168  0.832  0.446  1.0
  Li  Li1  1  0.664  0.832  0.446  1.0
  Li  Li2  1  0.168  0.336  0.446  1.0
  Li  Li3  1  0.832  0.664  0.946  1.0
  Li  Li4  1  0.336  0.168  0.946  1.0
  Li  Li5  1  0.832  0.168  0.946  1.0
  Mn  Mn6  1  0.166  0.834  0.715  1.0
  Mn  Mn7  1  0.668  0.834  0.715  1.0
  Mn  Mn8  1  0.166  0.332  0.715  1.0
  Mn  Mn9  1  0.834  0.668  0.215  1.0
  Mn  Mn10  1  0.332  0.166  0.215  1.0
  Mn  Mn11  1  0.834  0.166  0.215  1.0
  Fe  Fe12  1  0.333  0.667  0.996  1.0
  Fe  Fe13  1  0.667  0.333  0.496  1.0
  O  O14  1  0.000  0.000  0.823  1.0
  O  O15  1  0.000  0.000  0.323  1.0
  O  O16  1  0.156  0.844  0.098  1.0
  O  O17  1  0.486  0.973  0.835  1.0
  O  O18  1  0.687  0.844  0.098  1.0
  O  O19  1  0.333  0.667  0.603  1.0
  O  O20  1  0.027  0.514  0.835  1.0
  O  O21  1  0.486  0.514  0.835  1.0
  O  O22  1  0.844  0.687  0.598  1.0
  O  O23  1  0.156  0.313  0.098  1.0
  O  O24  1  0.514  0.486  0.335  1.0
  O  O25  1  0.973  0.486  0.335  1.0
  O  O26  1  0.667  0.333  0.103  1.0
  O  O27  1  0.313  0.156  0.598  1.0
  O  O28  1  0.514  0.027  0.335  1.0
  O  O29  1  0.844  0.156  0.598  1.0
[/CIF]
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