The material structure described by LiMn2O2F3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(3) atom to form distorted MnO5F octahedra that share  a cornercorner with one Mn(2)O2F4 octahedra, corners with two equivalent Mn(1)O5F octahedra, edges with three equivalent Mn(2)O2F4 octahedra, and edges with three equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 28-29°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form distorted MnO2F4 octahedra that share  a cornercorner with one Mn(1)O5F octahedra, corners with two equivalent Mn(2)O2F4 octahedra, and edges with three equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 28-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mn(2) and three equivalent Mn(1) atoms to form OMn4 trigonal pyramids that share  a cornercorner with one F(2)Li3Mn trigonal pyramid,  a cornercorner with one F(3)LiMn3 trigonal pyramid, corners with two equivalent O(2)Mn4 trigonal pyramids, edges with two equivalent O(2)Mn4 trigonal pyramids, and edges with two equivalent F(3)LiMn3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Mn(2) atom. In the second F site, F(2) is bonded to three equivalent Li(1) and one Mn(2) atom to form FLi3Mn trigonal pyramids that share  a cornercorner with one O(2)Mn4 trigonal pyramid,  a cornercorner with one F(3)LiMn3 trigonal pyramid, corners with two equivalent F(2)Li3Mn trigonal pyramids, edges with two equivalent F(2)Li3Mn trigonal pyramids, and edges with two equivalent F(3)LiMn3 trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted FLiMn3 trigonal pyramids that share  a cornercorner with one O(2)Mn4 trigonal pyramid,  a cornercorner with one F(2)Li3Mn trigonal pyramid, corners with two equivalent F(3)LiMn3 trigonal pyramids, edges with two equivalent O(2)Mn4 trigonal pyramids, and edges with two equivalent F(2)Li3Mn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.313
_cell_length_b   5.313
_cell_length_c   9.994
_cell_angle_alpha   89.374
_cell_angle_beta   89.374
_cell_angle_gamma   44.802
_symmetry_Int_Tables_number   1
_cell_volume   198.799
_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  0.863  0.863  0.060  1.0
  Li  Li1  1  0.137  0.137  0.940  1.0
  Mn  Mn2  1  0.860  0.860  0.442  1.0
  Mn  Mn3  1  0.816  0.816  0.749  1.0
  Mn  Mn4  1  0.184  0.184  0.251  1.0
  Mn  Mn5  1  0.140  0.140  0.558  1.0
  O  O6  1  0.953  0.953  0.614  1.0
  O  O7  1  0.311  0.311  0.425  1.0
  O  O8  1  0.689  0.689  0.575  1.0
  O  O9  1  0.047  0.047  0.386  1.0
  F  F10  1  0.953  0.953  0.881  1.0
  F  F11  1  0.313  0.313  0.094  1.0
  F  F12  1  0.763  0.763  0.261  1.0
  F  F13  1  0.237  0.237  0.739  1.0
  F  F14  1  0.687  0.687  0.906  1.0
  F  F15  1  0.047  0.047  0.119  1.0
[/CIF]
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The material structure described by LiMn2O2F3 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. Li(1) is bonded in a 6-coordinate geometry to one F(3), two equivalent F(1), and three equivalent F(2) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), three equivalent O(2), and one F(3) atom to form distorted MnO5F octahedra that share  a cornercorner with one Mn(2)O2F4 octahedra, corners with two equivalent Mn(1)O5F octahedra, edges with three equivalent Mn(2)O2F4 octahedra, and edges with three equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 28-29°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one F(1), one F(2), and two equivalent F(3) atoms to form distorted MnO2F4 octahedra that share  a cornercorner with one Mn(1)O5F octahedra, corners with two equivalent Mn(2)O2F4 octahedra, and edges with three equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 28-43°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mn(2) and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to one Mn(2) and three equivalent Mn(1) atoms to form OMn4 trigonal pyramids that share  a cornercorner with one F(2)Li3Mn trigonal pyramid,  a cornercorner with one F(3)LiMn3 trigonal pyramid, corners with two equivalent O(2)Mn4 trigonal pyramids, edges with two equivalent O(2)Mn4 trigonal pyramids, and edges with two equivalent F(3)LiMn3 trigonal pyramids. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Mn(2) atom. In the second F site, F(2) is bonded to three equivalent Li(1) and one Mn(2) atom to form FLi3Mn trigonal pyramids that share  a cornercorner with one O(2)Mn4 trigonal pyramid,  a cornercorner with one F(3)LiMn3 trigonal pyramid, corners with two equivalent F(2)Li3Mn trigonal pyramids, edges with two equivalent F(2)Li3Mn trigonal pyramids, and edges with two equivalent F(3)LiMn3 trigonal pyramids. In the third F site, F(3) is bonded to one Li(1), one Mn(1), and two equivalent Mn(2) atoms to form distorted FLiMn3 trigonal pyramids that share  a cornercorner with one O(2)Mn4 trigonal pyramid,  a cornercorner with one F(2)Li3Mn trigonal pyramid, corners with two equivalent F(3)LiMn3 trigonal pyramids, edges with two equivalent O(2)Mn4 trigonal pyramids, and edges with two equivalent F(2)Li3Mn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.313
_cell_length_b   5.313
_cell_length_c   9.994
_cell_angle_alpha   89.374
_cell_angle_beta   89.374
_cell_angle_gamma   44.802
_symmetry_Int_Tables_number   1
_cell_volume   198.799
_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  0.863  0.863  0.060  1.0
  Li  Li1  1  0.137  0.137  0.940  1.0
  Mn  Mn2  1  0.860  0.860  0.442  1.0
  Mn  Mn3  1  0.816  0.816  0.749  1.0
  Mn  Mn4  1  0.184  0.184  0.251  1.0
  Mn  Mn5  1  0.140  0.140  0.558  1.0
  O  O6  1  0.953  0.953  0.614  1.0
  O  O7  1  0.311  0.311  0.425  1.0
  O  O8  1  0.689  0.689  0.575  1.0
  O  O9  1  0.047  0.047  0.386  1.0
  F  F10  1  0.953  0.953  0.881  1.0
  F  F11  1  0.313  0.313  0.094  1.0
  F  F12  1  0.763  0.763  0.261  1.0
  F  F13  1  0.237  0.237  0.739  1.0
  F  F14  1  0.687  0.687  0.906  1.0
  F  F15  1  0.047  0.047  0.119  1.0
[/CIF]
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