The crystal structure described by LiMn2O2F3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Mn(1) is bonded to three equivalent O(1), one F(1), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. O(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.996
_cell_length_b   6.100
_cell_length_c   6.872
_cell_angle_alpha   107.700
_cell_angle_beta   89.999
_cell_angle_gamma   114.174
_symmetry_Int_Tables_number   1
_cell_volume   180.132
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.162  0.877  0.369  1.0
  Mn  Mn3  1  0.215  0.877  0.869  1.0
  Mn  Mn4  1  0.785  0.123  0.131  1.0
  Mn  Mn5  1  0.838  0.123  0.631  1.0
  O  O6  1  0.978  0.101  0.367  1.0
  O  O7  1  0.623  0.101  0.867  1.0
  O  O8  1  0.377  0.899  0.133  1.0
  O  O9  1  0.022  0.899  0.633  1.0
  F  F10  1  0.209  0.500  0.750  1.0
  F  F11  1  0.792  0.500  0.250  1.0
  F  F12  1  0.580  0.253  0.551  1.0
  F  F13  1  0.174  0.254  0.051  1.0
  F  F14  1  0.826  0.746  0.949  1.0
  F  F15  1  0.420  0.747  0.449  1.0
[/CIF]
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The crystal structure described by LiMn2O2F3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a distorted square co-planar geometry to two equivalent F(1) and two equivalent F(2) atoms. Mn(1) is bonded to three equivalent O(1), one F(1), and two equivalent F(2) atoms to form a mixture of distorted corner and edge-sharing MnO3F3 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. O(1) is bonded in a distorted trigonal planar geometry to three equivalent Mn(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1) and two equivalent Mn(1) atoms to form corner-sharing FLi2Mn2 tetrahedra. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2O2F3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.996
_cell_length_b   6.100
_cell_length_c   6.872
_cell_angle_alpha   107.700
_cell_angle_beta   89.999
_cell_angle_gamma   114.174
_symmetry_Int_Tables_number   1
_cell_volume   180.132
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Mn  Mn2  1  0.162  0.877  0.369  1.0
  Mn  Mn3  1  0.215  0.877  0.869  1.0
  Mn  Mn4  1  0.785  0.123  0.131  1.0
  Mn  Mn5  1  0.838  0.123  0.631  1.0
  O  O6  1  0.978  0.101  0.367  1.0
  O  O7  1  0.623  0.101  0.867  1.0
  O  O8  1  0.377  0.899  0.133  1.0
  O  O9  1  0.022  0.899  0.633  1.0
  F  F10  1  0.209  0.500  0.750  1.0
  F  F11  1  0.792  0.500  0.250  1.0
  F  F12  1  0.580  0.253  0.551  1.0
  F  F13  1  0.174  0.254  0.051  1.0
  F  F14  1  0.826  0.746  0.949  1.0
  F  F15  1  0.420  0.747  0.449  1.0
[/CIF]
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