The material described by Li2MnO2F crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to three equivalent O(1) and two equivalent F(1) atoms to form LiO3F2 square pyramids that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Li(1)O3F2 square pyramids, edges with three equivalent Mn(1)O4F2 octahedra, and edges with four equivalent Li(1)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 4-86°. Mn(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with eight equivalent Li(1)O3F2 square pyramids, edges with two equivalent Mn(1)O4F2 octahedra, and edges with six equivalent Li(1)O3F2 square pyramids. The corner-sharing octahedral tilt angles are 2°. O(1) is bonded to three equivalent Li(1) and two equivalent Mn(1) atoms to form OLi3Mn2 square pyramids that share corners with four equivalent F(1)Li4Mn2 octahedra, corners with four equivalent O(1)Li3Mn2 square pyramids, edges with three equivalent F(1)Li4Mn2 octahedra, and edges with four equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 11-86°. F(1) is bonded to four equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi4Mn2 octahedra that share corners with two equivalent F(1)Li4Mn2 octahedra, corners with eight equivalent O(1)Li3Mn2 square pyramids, edges with two equivalent F(1)Li4Mn2 octahedra, and edges with six equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_Li2MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.890
_cell_length_b   5.627
_cell_length_c   8.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.620
_cell_formula_units_Z   4
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  0.702  0.128  0.423  1.0
  Li  Li1  1  0.702  0.128  0.077  1.0
  Li  Li2  1  0.202  0.372  0.577  1.0
  Li  Li3  1  0.202  0.372  0.923  1.0
  Li  Li4  1  0.798  0.628  0.077  1.0
  Li  Li5  1  0.798  0.628  0.423  1.0
  Li  Li6  1  0.298  0.872  0.577  1.0
  Li  Li7  1  0.298  0.872  0.923  1.0
  Mn  Mn8  1  0.746  0.126  0.750  1.0
  Mn  Mn9  1  0.246  0.374  0.250  1.0
  Mn  Mn10  1  0.754  0.626  0.750  1.0
  Mn  Mn11  1  0.254  0.874  0.250  1.0
  O  O12  1  0.277  0.124  0.096  1.0
  O  O13  1  0.277  0.124  0.404  1.0
  O  O14  1  0.777  0.376  0.904  1.0
  O  O15  1  0.777  0.376  0.596  1.0
  O  O16  1  0.223  0.624  0.096  1.0
  O  O17  1  0.223  0.624  0.404  1.0
  O  O18  1  0.723  0.876  0.596  1.0
  O  O19  1  0.723  0.876  0.904  1.0
  F  F20  1  0.263  0.134  0.750  1.0
  F  F21  1  0.763  0.366  0.250  1.0
  F  F22  1  0.237  0.634  0.750  1.0
  F  F23  1  0.737  0.866  0.250  1.0
[/CIF]
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The material described by Li2MnO2F crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to three equivalent O(1) and two equivalent F(1) atoms to form LiO3F2 square pyramids that share corners with four equivalent Mn(1)O4F2 octahedra, corners with four equivalent Li(1)O3F2 square pyramids, edges with three equivalent Mn(1)O4F2 octahedra, and edges with four equivalent Li(1)O3F2 square pyramids. The corner-sharing octahedral tilt angles range from 4-86°. Mn(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with eight equivalent Li(1)O3F2 square pyramids, edges with two equivalent Mn(1)O4F2 octahedra, and edges with six equivalent Li(1)O3F2 square pyramids. The corner-sharing octahedral tilt angles are 2°. O(1) is bonded to three equivalent Li(1) and two equivalent Mn(1) atoms to form OLi3Mn2 square pyramids that share corners with four equivalent F(1)Li4Mn2 octahedra, corners with four equivalent O(1)Li3Mn2 square pyramids, edges with three equivalent F(1)Li4Mn2 octahedra, and edges with four equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles range from 11-86°. F(1) is bonded to four equivalent Li(1) and two equivalent Mn(1) atoms to form distorted FLi4Mn2 octahedra that share corners with two equivalent F(1)Li4Mn2 octahedra, corners with eight equivalent O(1)Li3Mn2 square pyramids, edges with two equivalent F(1)Li4Mn2 octahedra, and edges with six equivalent O(1)Li3Mn2 square pyramids. The corner-sharing octahedral tilt angles are 2°. is represented by the CIF card [CIF]
data_Li2MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.890
_cell_length_b   5.627
_cell_length_c   8.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   235.620
_cell_formula_units_Z   4
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  0.702  0.128  0.423  1.0
  Li  Li1  1  0.702  0.128  0.077  1.0
  Li  Li2  1  0.202  0.372  0.577  1.0
  Li  Li3  1  0.202  0.372  0.923  1.0
  Li  Li4  1  0.798  0.628  0.077  1.0
  Li  Li5  1  0.798  0.628  0.423  1.0
  Li  Li6  1  0.298  0.872  0.577  1.0
  Li  Li7  1  0.298  0.872  0.923  1.0
  Mn  Mn8  1  0.746  0.126  0.750  1.0
  Mn  Mn9  1  0.246  0.374  0.250  1.0
  Mn  Mn10  1  0.754  0.626  0.750  1.0
  Mn  Mn11  1  0.254  0.874  0.250  1.0
  O  O12  1  0.277  0.124  0.096  1.0
  O  O13  1  0.277  0.124  0.404  1.0
  O  O14  1  0.777  0.376  0.904  1.0
  O  O15  1  0.777  0.376  0.596  1.0
  O  O16  1  0.223  0.624  0.096  1.0
  O  O17  1  0.223  0.624  0.404  1.0
  O  O18  1  0.723  0.876  0.596  1.0
  O  O19  1  0.723  0.876  0.904  1.0
  F  F20  1  0.263  0.134  0.750  1.0
  F  F21  1  0.763  0.366  0.250  1.0
  F  F22  1  0.237  0.634  0.750  1.0
  F  F23  1  0.737  0.866  0.250  1.0
[/CIF]
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