The material described by LiMnH2OF4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with four equivalent Mn(1)F6 octahedra and faces with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with four equivalent Li(1)O2F4 octahedra and corners with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to two equivalent Li(1) and two equivalent H(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_LiMnH2OF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.434
_cell_length_b   5.515
_cell_length_c   12.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   374.348
_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  0.718  0.265  0.750  1.0
  Li  Li1  1  0.218  0.235  0.750  1.0
  Li  Li2  1  0.282  0.735  0.250  1.0
  Li  Li3  1  0.782  0.765  0.250  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.500  0.000  0.000  1.0
  Mn  Mn7  1  0.000  0.500  0.500  1.0
  H  H8  1  0.915  0.868  0.813  1.0
  H  H9  1  0.415  0.632  0.687  1.0
  H  H10  1  0.085  0.132  0.313  1.0
  H  H11  1  0.585  0.368  0.187  1.0
  H  H12  1  0.085  0.132  0.187  1.0
  H  H13  1  0.585  0.368  0.313  1.0
  H  H14  1  0.915  0.868  0.687  1.0
  H  H15  1  0.415  0.632  0.813  1.0
  O  O16  1  0.960  0.963  0.750  1.0
  O  O17  1  0.460  0.537  0.750  1.0
  O  O18  1  0.040  0.037  0.250  1.0
  O  O19  1  0.540  0.463  0.250  1.0
  F  F20  1  0.781  0.816  0.543  1.0
  F  F21  1  0.281  0.684  0.957  1.0
  F  F22  1  0.219  0.184  0.043  1.0
  F  F23  1  0.719  0.316  0.457  1.0
  F  F24  1  0.219  0.184  0.457  1.0
  F  F25  1  0.719  0.316  0.043  1.0
  F  F26  1  0.781  0.816  0.957  1.0
  F  F27  1  0.281  0.684  0.543  1.0
  F  F28  1  0.468  0.106  0.641  1.0
  F  F29  1  0.968  0.394  0.859  1.0
  F  F30  1  0.532  0.894  0.141  1.0
  F  F31  1  0.032  0.606  0.359  1.0
  F  F32  1  0.532  0.894  0.359  1.0
  F  F33  1  0.032  0.606  0.141  1.0
  F  F34  1  0.468  0.106  0.859  1.0
  F  F35  1  0.968  0.394  0.641  1.0
[/CIF]
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The material described by LiMnH2OF4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with four equivalent Mn(1)F6 octahedra and faces with two equivalent Li(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with four equivalent Li(1)O2F4 octahedra and corners with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 37-47°. H(1) is bonded in a single-bond geometry to one O(1) atom. O(1) is bonded in a distorted water-like geometry to two equivalent Li(1) and two equivalent H(1) atoms. There are two inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF card [CIF]
data_LiMnH2OF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.434
_cell_length_b   5.515
_cell_length_c   12.491
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   374.348
_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  0.718  0.265  0.750  1.0
  Li  Li1  1  0.218  0.235  0.750  1.0
  Li  Li2  1  0.282  0.735  0.250  1.0
  Li  Li3  1  0.782  0.765  0.250  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.500  0.000  0.000  1.0
  Mn  Mn7  1  0.000  0.500  0.500  1.0
  H  H8  1  0.915  0.868  0.813  1.0
  H  H9  1  0.415  0.632  0.687  1.0
  H  H10  1  0.085  0.132  0.313  1.0
  H  H11  1  0.585  0.368  0.187  1.0
  H  H12  1  0.085  0.132  0.187  1.0
  H  H13  1  0.585  0.368  0.313  1.0
  H  H14  1  0.915  0.868  0.687  1.0
  H  H15  1  0.415  0.632  0.813  1.0
  O  O16  1  0.960  0.963  0.750  1.0
  O  O17  1  0.460  0.537  0.750  1.0
  O  O18  1  0.040  0.037  0.250  1.0
  O  O19  1  0.540  0.463  0.250  1.0
  F  F20  1  0.781  0.816  0.543  1.0
  F  F21  1  0.281  0.684  0.957  1.0
  F  F22  1  0.219  0.184  0.043  1.0
  F  F23  1  0.719  0.316  0.457  1.0
  F  F24  1  0.219  0.184  0.457  1.0
  F  F25  1  0.719  0.316  0.043  1.0
  F  F26  1  0.781  0.816  0.957  1.0
  F  F27  1  0.281  0.684  0.543  1.0
  F  F28  1  0.468  0.106  0.641  1.0
  F  F29  1  0.968  0.394  0.859  1.0
  F  F30  1  0.532  0.894  0.141  1.0
  F  F31  1  0.032  0.606  0.359  1.0
  F  F32  1  0.532  0.894  0.359  1.0
  F  F33  1  0.032  0.606  0.141  1.0
  F  F34  1  0.468  0.106  0.859  1.0
  F  F35  1  0.968  0.394  0.641  1.0
[/CIF]
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