The crystal structure described by LiMnOF2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-67°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O4F2 octahedra, and edges with three equivalent Mn(2)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with eight equivalent Li(1)OF3 tetrahedra and edges with three equivalent Mn(1)O4F2 octahedra. O(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(2) atom. is represented by the CIF file [CIF]
data_LiMnOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.601
_cell_length_b   6.601
_cell_length_c   5.321
_cell_angle_alpha   83.651
_cell_angle_beta   96.350
_cell_angle_gamma   94.691
_symmetry_Int_Tables_number   1
_cell_volume   228.466
_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  0.220  0.607  0.670  1.0
  Li  Li1  1  0.393  0.780  0.170  1.0
  Li  Li2  1  0.607  0.220  0.830  1.0
  Li  Li3  1  0.780  0.393  0.330  1.0
  Mn  Mn4  1  0.089  0.089  0.750  1.0
  Mn  Mn5  1  0.257  0.257  0.250  1.0
  Mn  Mn6  1  0.743  0.743  0.750  1.0
  Mn  Mn7  1  0.911  0.911  0.250  1.0
  O  O8  1  0.001  0.806  0.599  1.0
  O  O9  1  0.194  0.999  0.099  1.0
  O  O10  1  0.806  0.001  0.901  1.0
  O  O11  1  0.999  0.194  0.401  1.0
  F  F12  1  0.132  0.374  0.873  1.0
  F  F13  1  0.289  0.532  0.356  1.0
  F  F14  1  0.374  0.132  0.627  1.0
  F  F15  1  0.468  0.711  0.856  1.0
  F  F16  1  0.532  0.289  0.144  1.0
  F  F17  1  0.626  0.868  0.373  1.0
  F  F18  1  0.711  0.468  0.644  1.0
  F  F19  1  0.868  0.626  0.127  1.0
[/CIF]
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The crystal structure described by LiMnOF2 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form LiOF3 tetrahedra that share corners with three equivalent Mn(1)O4F2 octahedra, corners with four equivalent Mn(2)O2F4 octahedra, and corners with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 51-67°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O4F2 octahedra, and edges with three equivalent Mn(2)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(1), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with eight equivalent Li(1)OF3 tetrahedra and edges with three equivalent Mn(1)O4F2 octahedra. O(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(2) atom. is represented by the CIF file [CIF]
data_LiMnOF2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.601
_cell_length_b   6.601
_cell_length_c   5.321
_cell_angle_alpha   83.651
_cell_angle_beta   96.350
_cell_angle_gamma   94.691
_symmetry_Int_Tables_number   1
_cell_volume   228.466
_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  0.220  0.607  0.670  1.0
  Li  Li1  1  0.393  0.780  0.170  1.0
  Li  Li2  1  0.607  0.220  0.830  1.0
  Li  Li3  1  0.780  0.393  0.330  1.0
  Mn  Mn4  1  0.089  0.089  0.750  1.0
  Mn  Mn5  1  0.257  0.257  0.250  1.0
  Mn  Mn6  1  0.743  0.743  0.750  1.0
  Mn  Mn7  1  0.911  0.911  0.250  1.0
  O  O8  1  0.001  0.806  0.599  1.0
  O  O9  1  0.194  0.999  0.099  1.0
  O  O10  1  0.806  0.001  0.901  1.0
  O  O11  1  0.999  0.194  0.401  1.0
  F  F12  1  0.132  0.374  0.873  1.0
  F  F13  1  0.289  0.532  0.356  1.0
  F  F14  1  0.374  0.132  0.627  1.0
  F  F15  1  0.468  0.711  0.856  1.0
  F  F16  1  0.532  0.289  0.144  1.0
  F  F17  1  0.626  0.868  0.373  1.0
  F  F18  1  0.711  0.468  0.644  1.0
  F  F19  1  0.868  0.626  0.127  1.0
[/CIF]
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