The material structure described by LiMn5O5F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one O(4) and three equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Mn(3)O3F tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, and corners with six equivalent Li(1)OF3 tetrahedra. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1) and three equivalent O(3) atoms to form corner-sharing MnO4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(2) and three equivalent O(4) atoms to form MnO4 tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Mn(5)O4 tetrahedra, and corners with six equivalent Mn(2)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to three equivalent O(5) and one F(1) atom to form MnO3F tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra, and corners with six equivalent Mn(3)O3F tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(5) and three equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Mn(3)O3F tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, and corners with six equivalent Mn(4)O4 tetrahedra. In the fifth Mn site, Mn(5) is bonded to one O(3) and three equivalent O(2) atoms to form corner-sharing MnO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Mn(4) atoms to form corner-sharing OMn4 tetrahedra. In the second O site, O(2) is bonded to one Mn(2) and three equivalent Mn(5) atoms to form OMn4 tetrahedra that share corners with three equivalent O(4)LiMn3 tetrahedra, corners with three equivalent O(3)Mn4 tetrahedra, and corners with six equivalent O(2)Mn4 tetrahedra. In the third O site, O(3) is bonded to one Mn(5) and three equivalent Mn(1) atoms to form corner-sharing OMn4 tetrahedra. In the fourth O site, O(4) is bonded to one Li(1) and three equivalent Mn(2) atoms to form OLiMn3 tetrahedra that share corners with three equivalent O(2)Mn4 tetrahedra, corners with three equivalent F(1)Li3Mn tetrahedra, and corners with six equivalent O(4)LiMn3 tetrahedra. In the fifth O site, O(5) is bonded to one Mn(4) and three equivalent Mn(3) atoms to form OMn4 tetrahedra that share corners with three equivalent O(1)Mn4 tetrahedra, corners with three equivalent F(1)Li3Mn tetrahedra, and corners with six equivalent O(5)Mn4 tetrahedra. F(1) is bonded to three equivalent Li(1) and one Mn(3) atom to form FLi3Mn tetrahedra that share corners with three equivalent O(4)LiMn3 tetrahedra, corners with three equivalent O(5)Mn4 tetrahedra, and corners with six equivalent F(1)Li3Mn tetrahedra. is represented by the CIF card [CIF]
data_LiMn5O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.488
_cell_length_b   3.488
_cell_length_c   15.970
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   168.267
_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  0.667  0.333  0.841  1.0
  Mn  Mn1  1  0.333  0.667  0.329  1.0
  Mn  Mn2  1  0.333  0.667  0.993  1.0
  Mn  Mn3  1  0.333  0.667  0.664  1.0
  Mn  Mn4  1  0.667  0.333  0.497  1.0
  Mn  Mn5  1  0.667  0.333  0.161  1.0
  O  O6  1  0.333  0.667  0.464  1.0
  O  O7  1  0.333  0.667  0.128  1.0
  O  O8  1  0.667  0.333  0.296  1.0
  O  O9  1  0.667  0.333  0.959  1.0
  O  O10  1  0.667  0.333  0.633  1.0
  F  F11  1  0.333  0.667  0.798  1.0
[/CIF]
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The material structure described by LiMn5O5F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one O(4) and three equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Mn(3)O3F tetrahedra, corners with three equivalent Mn(2)O4 tetrahedra, and corners with six equivalent Li(1)OF3 tetrahedra. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1) and three equivalent O(3) atoms to form corner-sharing MnO4 tetrahedra. In the second Mn site, Mn(2) is bonded to one O(2) and three equivalent O(4) atoms to form MnO4 tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Mn(5)O4 tetrahedra, and corners with six equivalent Mn(2)O4 tetrahedra. In the third Mn site, Mn(3) is bonded to three equivalent O(5) and one F(1) atom to form MnO3F tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra, and corners with six equivalent Mn(3)O3F tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(5) and three equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Mn(3)O3F tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, and corners with six equivalent Mn(4)O4 tetrahedra. In the fifth Mn site, Mn(5) is bonded to one O(3) and three equivalent O(2) atoms to form corner-sharing MnO4 tetrahedra. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Mn(4) atoms to form corner-sharing OMn4 tetrahedra. In the second O site, O(2) is bonded to one Mn(2) and three equivalent Mn(5) atoms to form OMn4 tetrahedra that share corners with three equivalent O(4)LiMn3 tetrahedra, corners with three equivalent O(3)Mn4 tetrahedra, and corners with six equivalent O(2)Mn4 tetrahedra. In the third O site, O(3) is bonded to one Mn(5) and three equivalent Mn(1) atoms to form corner-sharing OMn4 tetrahedra. In the fourth O site, O(4) is bonded to one Li(1) and three equivalent Mn(2) atoms to form OLiMn3 tetrahedra that share corners with three equivalent O(2)Mn4 tetrahedra, corners with three equivalent F(1)Li3Mn tetrahedra, and corners with six equivalent O(4)LiMn3 tetrahedra. In the fifth O site, O(5) is bonded to one Mn(4) and three equivalent Mn(3) atoms to form OMn4 tetrahedra that share corners with three equivalent O(1)Mn4 tetrahedra, corners with three equivalent F(1)Li3Mn tetrahedra, and corners with six equivalent O(5)Mn4 tetrahedra. F(1) is bonded to three equivalent Li(1) and one Mn(3) atom to form FLi3Mn tetrahedra that share corners with three equivalent O(4)LiMn3 tetrahedra, corners with three equivalent O(5)Mn4 tetrahedra, and corners with six equivalent F(1)Li3Mn tetrahedra. is represented by the CIF card [CIF]
data_LiMn5O5F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.488
_cell_length_b   3.488
_cell_length_c   15.970
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   168.267
_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  0.667  0.333  0.841  1.0
  Mn  Mn1  1  0.333  0.667  0.329  1.0
  Mn  Mn2  1  0.333  0.667  0.993  1.0
  Mn  Mn3  1  0.333  0.667  0.664  1.0
  Mn  Mn4  1  0.667  0.333  0.497  1.0
  Mn  Mn5  1  0.667  0.333  0.161  1.0
  O  O6  1  0.333  0.667  0.464  1.0
  O  O7  1  0.333  0.667  0.128  1.0
  O  O8  1  0.667  0.333  0.296  1.0
  O  O9  1  0.667  0.333  0.959  1.0
  O  O10  1  0.667  0.333  0.633  1.0
  F  F11  1  0.333  0.667  0.798  1.0
[/CIF]
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