The material structure described by LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) 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 six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form MnOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)O2F4 octahedra, and corners with six equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. O(1) is bonded to one Li(2), one Mn(2), and two equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.189
_cell_length_b   6.189
_cell_length_c   6.375
_cell_angle_alpha   60.716
_cell_angle_beta   60.721
_cell_angle_gamma   61.931
_symmetry_Int_Tables_number   1
_cell_volume   176.974
_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  0.375  0.375  0.875  1.0
  Li  Li1  1  0.375  0.375  0.375  1.0
  Mn  Mn2  1  0.375  0.875  0.375  1.0
  Mn  Mn3  1  0.875  0.375  0.375  1.0
  Mn  Mn4  1  0.019  0.020  0.932  1.0
  Mn  Mn5  1  0.730  0.730  0.818  1.0
  O  O6  1  0.141  0.141  0.558  1.0
  O  O7  1  0.609  0.609  0.192  1.0
  F  F8  1  0.611  0.611  0.645  1.0
  F  F9  1  0.139  0.139  0.105  1.0
  F  F10  1  0.133  0.603  0.644  1.0
  F  F11  1  0.617  0.147  0.106  1.0
  F  F12  1  0.147  0.617  0.106  1.0
  F  F13  1  0.603  0.133  0.644  1.0
[/CIF]
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The material structure described by LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent F(2) atoms to form LiO2F4 octahedra that share corners with six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, and edges with four equivalent Mn(1)O2F4 octahedra. There are two inequivalent Mn sites. In the first Mn site, Mn(1) 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 six equivalent Mn(2)OF3 tetrahedra, edges with two equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one F(1), and two equivalent F(2) atoms to form MnOF3 tetrahedra that share corners with three equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)O2F4 octahedra, and corners with six equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 49-64°. O(1) is bonded to one Li(2), one Mn(2), and two equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.189
_cell_length_b   6.189
_cell_length_c   6.375
_cell_angle_alpha   60.716
_cell_angle_beta   60.721
_cell_angle_gamma   61.931
_symmetry_Int_Tables_number   1
_cell_volume   176.974
_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  0.375  0.375  0.875  1.0
  Li  Li1  1  0.375  0.375  0.375  1.0
  Mn  Mn2  1  0.375  0.875  0.375  1.0
  Mn  Mn3  1  0.875  0.375  0.375  1.0
  Mn  Mn4  1  0.019  0.020  0.932  1.0
  Mn  Mn5  1  0.730  0.730  0.818  1.0
  O  O6  1  0.141  0.141  0.558  1.0
  O  O7  1  0.609  0.609  0.192  1.0
  F  F8  1  0.611  0.611  0.645  1.0
  F  F9  1  0.139  0.139  0.105  1.0
  F  F10  1  0.133  0.603  0.644  1.0
  F  F11  1  0.617  0.147  0.106  1.0
  F  F12  1  0.147  0.617  0.106  1.0
  F  F13  1  0.603  0.133  0.644  1.0
[/CIF]
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