The material described by LiMn7(O3F)3 is Corundum-derived structured and crystallizes in the trigonal R3 space group. Li(1) is bonded to three equivalent O(3) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Mn(2)O4F2 pentagonal pyramids, corners with three equivalent Mn(1)O5F pentagonal pyramids, edges with three equivalent Mn(2)O4F2 pentagonal pyramids, and edges with three equivalent Mn(1)O5F pentagonal pyramids. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form distorted MnO5F pentagonal pyramids that share  a cornercorner with one Li(1)O3F3 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with four equivalent Mn(1)O5F pentagonal pyramids,  an edgeedge with one Li(1)O3F3 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with four equivalent Mn(2)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 39-56°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms to form distorted MnO4F2 pentagonal pyramids that share  a cornercorner with one Li(1)O3F3 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with four equivalent Mn(2)O4F2 pentagonal pyramids,  an edgeedge with one Li(1)O3F3 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with four equivalent Mn(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles range from 37-39°. In the third Mn site, Mn(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O4F2 pentagonal pyramids, corners with three equivalent Mn(1)O5F pentagonal pyramids, edges with three equivalent Mn(2)O4F2 pentagonal pyramids, and edges with three equivalent Mn(1)O5F pentagonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mn(1), one Mn(3), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn7(O3F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.070
_cell_length_b   6.070
_cell_length_c   6.070
_cell_angle_alpha   91.503
_cell_angle_beta   91.503
_cell_angle_gamma   91.503
_symmetry_Int_Tables_number   1
_cell_volume   223.407
_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  0.526  0.526  0.526  1.0
  Mn  Mn1  1  0.760  0.076  0.552  1.0
  Mn  Mn2  1  0.941  0.422  0.246  1.0
  Mn  Mn3  1  0.422  0.246  0.941  1.0
  Mn  Mn4  1  0.985  0.985  0.985  1.0
  Mn  Mn5  1  0.552  0.760  0.076  1.0
  Mn  Mn6  1  0.076  0.552  0.760  1.0
  Mn  Mn7  1  0.246  0.941  0.422  1.0
  O  O8  1  0.962  0.088  0.301  1.0
  O  O9  1  0.691  0.052  0.876  1.0
  O  O10  1  0.845  0.402  0.576  1.0
  O  O11  1  0.876  0.691  0.052  1.0
  O  O12  1  0.402  0.576  0.845  1.0
  O  O13  1  0.088  0.301  0.962  1.0
  O  O14  1  0.576  0.845  0.402  1.0
  O  O15  1  0.301  0.962  0.088  1.0
  O  O16  1  0.052  0.876  0.691  1.0
  F  F17  1  0.400  0.214  0.585  1.0
  F  F18  1  0.585  0.400  0.214  1.0
  F  F19  1  0.214  0.585  0.400  1.0
[/CIF]
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The material described by LiMn7(O3F)3 is Corundum-derived structured and crystallizes in the trigonal R3 space group. Li(1) is bonded to three equivalent O(3) and three equivalent F(1) atoms to form LiO3F3 octahedra that share corners with three equivalent Mn(2)O4F2 pentagonal pyramids, corners with three equivalent Mn(1)O5F pentagonal pyramids, edges with three equivalent Mn(2)O4F2 pentagonal pyramids, and edges with three equivalent Mn(1)O5F pentagonal pyramids. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form distorted MnO5F pentagonal pyramids that share  a cornercorner with one Li(1)O3F3 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with four equivalent Mn(1)O5F pentagonal pyramids,  an edgeedge with one Li(1)O3F3 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with four equivalent Mn(2)O4F2 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 39-56°. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent F(1) atoms to form distorted MnO4F2 pentagonal pyramids that share  a cornercorner with one Li(1)O3F3 octahedra,  a cornercorner with one Mn(3)O6 octahedra, corners with four equivalent Mn(2)O4F2 pentagonal pyramids,  an edgeedge with one Li(1)O3F3 octahedra,  an edgeedge with one Mn(3)O6 octahedra, and edges with four equivalent Mn(1)O5F pentagonal pyramids. The corner-sharing octahedral tilt angles range from 37-39°. In the third Mn site, Mn(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MnO6 octahedra that share corners with three equivalent Mn(2)O4F2 pentagonal pyramids, corners with three equivalent Mn(1)O5F pentagonal pyramids, edges with three equivalent Mn(2)O4F2 pentagonal pyramids, and edges with three equivalent Mn(1)O5F pentagonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mn(1), one Mn(3), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mn(2), one Mn(3), and two equivalent Mn(1) atoms. In the third O site, O(3) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn7(O3F)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.070
_cell_length_b   6.070
_cell_length_c   6.070
_cell_angle_alpha   91.503
_cell_angle_beta   91.503
_cell_angle_gamma   91.503
_symmetry_Int_Tables_number   1
_cell_volume   223.407
_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  0.526  0.526  0.526  1.0
  Mn  Mn1  1  0.760  0.076  0.552  1.0
  Mn  Mn2  1  0.941  0.422  0.246  1.0
  Mn  Mn3  1  0.422  0.246  0.941  1.0
  Mn  Mn4  1  0.985  0.985  0.985  1.0
  Mn  Mn5  1  0.552  0.760  0.076  1.0
  Mn  Mn6  1  0.076  0.552  0.760  1.0
  Mn  Mn7  1  0.246  0.941  0.422  1.0
  O  O8  1  0.962  0.088  0.301  1.0
  O  O9  1  0.691  0.052  0.876  1.0
  O  O10  1  0.845  0.402  0.576  1.0
  O  O11  1  0.876  0.691  0.052  1.0
  O  O12  1  0.402  0.576  0.845  1.0
  O  O13  1  0.088  0.301  0.962  1.0
  O  O14  1  0.576  0.845  0.402  1.0
  O  O15  1  0.301  0.962  0.088  1.0
  O  O16  1  0.052  0.876  0.691  1.0
  F  F17  1  0.400  0.214  0.585  1.0
  F  F18  1  0.585  0.400  0.214  1.0
  F  F19  1  0.214  0.585  0.400  1.0
[/CIF]
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