The compound described by LiMn7O7F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one O(6) and three equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Mn(2)O3F tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra, and corners with six equivalent Li(1)OF3 tetrahedra. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1) and three equivalent O(4) atoms to form corner-sharing MnO4 tetrahedra. In the second Mn site, Mn(2) 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(5)O4 tetrahedra, and corners with six equivalent Mn(2)O3F tetrahedra. In the third Mn site, Mn(3) is bonded to one O(3) and three equivalent O(7) atoms to form corner-sharing MnO4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(2) and three equivalent O(6) atoms to form MnO4 tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Mn(6)O4 tetrahedra, and corners with six equivalent Mn(4)O4 tetrahedra. In the fifth Mn site, Mn(5) is bonded to one O(5) and three equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Mn(2)O3F tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, and corners with six equivalent Mn(5)O4 tetrahedra. In the sixth Mn site, Mn(6) is bonded to one O(7) and three equivalent O(2) atoms to form corner-sharing MnO4 tetrahedra. In the seventh Mn site, Mn(7) is bonded to one O(4) and three equivalent O(3) atoms to form corner-sharing MnO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Mn(5) atoms to form corner-sharing OMn4 tetrahedra. In the second O site, O(2) is bonded to one Mn(4) and three equivalent Mn(6) atoms to form OMn4 tetrahedra that share corners with three equivalent O(6)LiMn3 tetrahedra, corners with three equivalent O(7)Mn4 tetrahedra, and corners with six equivalent O(2)Mn4 tetrahedra. In the third O site, O(3) is bonded to one Mn(3) and three equivalent Mn(7) atoms to form corner-sharing OMn4 tetrahedra. In the fourth O site, O(4) is bonded to one Mn(7) and three equivalent Mn(1) atoms to form corner-sharing OMn4 tetrahedra. In the fifth O site, O(5) is bonded to one Mn(5) and three equivalent Mn(2) 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. In the sixth O site, O(6) is bonded to one Li(1) and three equivalent Mn(4) 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(6)LiMn3 tetrahedra. In the seventh O site, O(7) is bonded to one Mn(6) and three equivalent Mn(3) atoms to form corner-sharing OMn4 tetrahedra. F(1) is bonded to three equivalent Li(1) and one Mn(2) atom to form FLi3Mn tetrahedra that share corners with three equivalent O(6)LiMn3 tetrahedra, corners with three equivalent O(5)Mn4 tetrahedra, and corners with six equivalent F(1)Li3Mn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn7O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.482
_cell_length_b   3.482
_cell_length_c   21.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   225.767
_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  0.964  1.0
  Mn  Mn1  1  0.333  0.667  0.347  1.0
  Mn  Mn2  1  0.333  0.667  0.097  1.0
  Mn  Mn3  1  0.333  0.667  0.598  1.0
  Mn  Mn4  1  0.333  0.667  0.850  1.0
  Mn  Mn5  1  0.667  0.333  0.222  1.0
  Mn  Mn6  1  0.667  0.333  0.724  1.0
  Mn  Mn7  1  0.667  0.333  0.472  1.0
  O  O8  1  0.333  0.667  0.247  1.0
  O  O9  1  0.333  0.667  0.750  1.0
  O  O10  1  0.333  0.667  0.498  1.0
  O  O11  1  0.667  0.333  0.373  1.0
  O  O12  1  0.667  0.333  0.121  1.0
  O  O13  1  0.667  0.333  0.876  1.0
  O  O14  1  0.667  0.333  0.624  1.0
  F  F15  1  0.333  0.667  0.997  1.0
[/CIF]
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The compound described by LiMn7O7F is Stannite-like structured and crystallizes in the trigonal P3m1 space group. Li(1) is bonded to one O(6) and three equivalent F(1) atoms to form LiOF3 tetrahedra that share corners with three equivalent Mn(2)O3F tetrahedra, corners with three equivalent Mn(4)O4 tetrahedra, and corners with six equivalent Li(1)OF3 tetrahedra. There are seven inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1) and three equivalent O(4) atoms to form corner-sharing MnO4 tetrahedra. In the second Mn site, Mn(2) 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(5)O4 tetrahedra, and corners with six equivalent Mn(2)O3F tetrahedra. In the third Mn site, Mn(3) is bonded to one O(3) and three equivalent O(7) atoms to form corner-sharing MnO4 tetrahedra. In the fourth Mn site, Mn(4) is bonded to one O(2) and three equivalent O(6) atoms to form MnO4 tetrahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Mn(6)O4 tetrahedra, and corners with six equivalent Mn(4)O4 tetrahedra. In the fifth Mn site, Mn(5) is bonded to one O(5) and three equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Mn(2)O3F tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, and corners with six equivalent Mn(5)O4 tetrahedra. In the sixth Mn site, Mn(6) is bonded to one O(7) and three equivalent O(2) atoms to form corner-sharing MnO4 tetrahedra. In the seventh Mn site, Mn(7) is bonded to one O(4) and three equivalent O(3) atoms to form corner-sharing MnO4 tetrahedra. There are seven inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1) and three equivalent Mn(5) atoms to form corner-sharing OMn4 tetrahedra. In the second O site, O(2) is bonded to one Mn(4) and three equivalent Mn(6) atoms to form OMn4 tetrahedra that share corners with three equivalent O(6)LiMn3 tetrahedra, corners with three equivalent O(7)Mn4 tetrahedra, and corners with six equivalent O(2)Mn4 tetrahedra. In the third O site, O(3) is bonded to one Mn(3) and three equivalent Mn(7) atoms to form corner-sharing OMn4 tetrahedra. In the fourth O site, O(4) is bonded to one Mn(7) and three equivalent Mn(1) atoms to form corner-sharing OMn4 tetrahedra. In the fifth O site, O(5) is bonded to one Mn(5) and three equivalent Mn(2) 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. In the sixth O site, O(6) is bonded to one Li(1) and three equivalent Mn(4) 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(6)LiMn3 tetrahedra. In the seventh O site, O(7) is bonded to one Mn(6) and three equivalent Mn(3) atoms to form corner-sharing OMn4 tetrahedra. F(1) is bonded to three equivalent Li(1) and one Mn(2) atom to form FLi3Mn tetrahedra that share corners with three equivalent O(6)LiMn3 tetrahedra, corners with three equivalent O(5)Mn4 tetrahedra, and corners with six equivalent F(1)Li3Mn tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn7O7F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.482
_cell_length_b   3.482
_cell_length_c   21.500
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   225.767
_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  0.964  1.0
  Mn  Mn1  1  0.333  0.667  0.347  1.0
  Mn  Mn2  1  0.333  0.667  0.097  1.0
  Mn  Mn3  1  0.333  0.667  0.598  1.0
  Mn  Mn4  1  0.333  0.667  0.850  1.0
  Mn  Mn5  1  0.667  0.333  0.222  1.0
  Mn  Mn6  1  0.667  0.333  0.724  1.0
  Mn  Mn7  1  0.667  0.333  0.472  1.0
  O  O8  1  0.333  0.667  0.247  1.0
  O  O9  1  0.333  0.667  0.750  1.0
  O  O10  1  0.333  0.667  0.498  1.0
  O  O11  1  0.667  0.333  0.373  1.0
  O  O12  1  0.667  0.333  0.121  1.0
  O  O13  1  0.667  0.333  0.876  1.0
  O  O14  1  0.667  0.333  0.624  1.0
  F  F15  1  0.333  0.667  0.997  1.0
[/CIF]
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