The material structure described by Li2MnO2F crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO3F2 trigonal bipyramids that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Li(2)O4F trigonal bipyramids, corners with four equivalent Li(1)O3F2 trigonal bipyramids, edges with four equivalent Mn(1)O4F2 octahedra, and edges with three equivalent Li(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and one F(1) atom to form LiO4F trigonal bipyramids that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Li(1)O3F2 trigonal bipyramids, corners with four equivalent Li(2)O4F trigonal bipyramids, edges with four equivalent Mn(1)O4F2 octahedra, and edges with three equivalent Li(1)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Li(1)O3F2 trigonal bipyramids, corners with two equivalent Li(2)O4F trigonal bipyramids, edges with two equivalent Mn(1)O4F2 octahedra, edges with four equivalent Li(1)O3F2 trigonal bipyramids, and edges with four equivalent Li(2)O4F trigonal bipyramids. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi3Mn2 trigonal bipyramids that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent F(1)Li3Mn2 trigonal bipyramids, corners with four equivalent O(1)Li3Mn2 trigonal bipyramids, edges with four equivalent O(2)Li4Mn2 octahedra, and edges with three equivalent F(1)Li3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn2 trigonal bipyramids, corners with two equivalent F(1)Li3Mn2 trigonal bipyramids, edges with two equivalent O(2)Li4Mn2 octahedra, edges with four equivalent O(1)Li3Mn2 trigonal bipyramids, and edges with four equivalent F(1)Li3Mn2 trigonal bipyramids. The corner-sharing octahedra are not tilted. F(1) is bonded to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms to form FLi3Mn2 trigonal bipyramids that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn2 trigonal bipyramids, corners with four equivalent F(1)Li3Mn2 trigonal bipyramids, edges with four equivalent O(2)Li4Mn2 octahedra, and edges with three equivalent O(1)Li3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. is represented by the CIF file [CIF]
data_Li2MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.954
_cell_length_b   5.174
_cell_length_c   6.359
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.464
_symmetry_Int_Tables_number   1
_cell_volume   120.208
_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
  F  F0  1  0.171  0.342  0.750  1.0
  F  F1  1  0.829  0.658  0.250  1.0
  Li  Li2  1  0.668  0.336  0.750  1.0
  Li  Li3  1  0.332  0.664  0.250  1.0
  Li  Li4  1  0.626  0.252  0.250  1.0
  Li  Li5  1  0.374  0.748  0.750  1.0
  Mn  Mn6  1  1.000  1.000  0.000  1.0
  Mn  Mn7  1  1.000  1.000  0.500  1.0
  O  O8  1  0.118  0.236  0.250  1.0
  O  O9  1  0.882  0.764  0.750  1.0
  O  O10  1  0.500  0.000  0.500  1.0
  O  O11  1  0.500  0.000  0.000  1.0
[/CIF]
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The material structure described by Li2MnO2F crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), two equivalent O(2), and two equivalent F(1) atoms to form LiO3F2 trigonal bipyramids that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Li(2)O4F trigonal bipyramids, corners with four equivalent Li(1)O3F2 trigonal bipyramids, edges with four equivalent Mn(1)O4F2 octahedra, and edges with three equivalent Li(2)O4F trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and one F(1) atom to form LiO4F trigonal bipyramids that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Li(1)O3F2 trigonal bipyramids, corners with four equivalent Li(2)O4F trigonal bipyramids, edges with four equivalent Mn(1)O4F2 octahedra, and edges with three equivalent Li(1)O3F2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with two equivalent Mn(1)O4F2 octahedra, corners with two equivalent Li(1)O3F2 trigonal bipyramids, corners with two equivalent Li(2)O4F trigonal bipyramids, edges with two equivalent Mn(1)O4F2 octahedra, edges with four equivalent Li(1)O3F2 trigonal bipyramids, and edges with four equivalent Li(2)O4F trigonal bipyramids. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi3Mn2 trigonal bipyramids that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent F(1)Li3Mn2 trigonal bipyramids, corners with four equivalent O(1)Li3Mn2 trigonal bipyramids, edges with four equivalent O(2)Li4Mn2 octahedra, and edges with three equivalent F(1)Li3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 45°. In the second O site, O(2) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Mn(1) atoms to form OLi4Mn2 octahedra that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn2 trigonal bipyramids, corners with two equivalent F(1)Li3Mn2 trigonal bipyramids, edges with two equivalent O(2)Li4Mn2 octahedra, edges with four equivalent O(1)Li3Mn2 trigonal bipyramids, and edges with four equivalent F(1)Li3Mn2 trigonal bipyramids. The corner-sharing octahedra are not tilted. F(1) is bonded to one Li(2), two equivalent Li(1), and two equivalent Mn(1) atoms to form FLi3Mn2 trigonal bipyramids that share corners with two equivalent O(2)Li4Mn2 octahedra, corners with two equivalent O(1)Li3Mn2 trigonal bipyramids, corners with four equivalent F(1)Li3Mn2 trigonal bipyramids, edges with four equivalent O(2)Li4Mn2 octahedra, and edges with three equivalent O(1)Li3Mn2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. is represented by the CIF file [CIF]
data_Li2MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.954
_cell_length_b   5.174
_cell_length_c   6.359
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.464
_symmetry_Int_Tables_number   1
_cell_volume   120.208
_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
  F  F0  1  0.171  0.342  0.750  1.0
  F  F1  1  0.829  0.658  0.250  1.0
  Li  Li2  1  0.668  0.336  0.750  1.0
  Li  Li3  1  0.332  0.664  0.250  1.0
  Li  Li4  1  0.626  0.252  0.250  1.0
  Li  Li5  1  0.374  0.748  0.750  1.0
  Mn  Mn6  1  1.000  1.000  0.000  1.0
  Mn  Mn7  1  1.000  1.000  0.500  1.0
  O  O8  1  0.118  0.236  0.250  1.0
  O  O9  1  0.882  0.764  0.750  1.0
  O  O10  1  0.500  0.000  0.500  1.0
  O  O11  1  0.500  0.000  0.000  1.0
[/CIF]
.