The material described by LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form distorted LiOF3 tetrahedra that share  a cornercorner with one Mn(2)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(3)F6 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(3)F6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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 four equivalent Mn(3)F6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with four equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third Mn site, Mn(3) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with eight equivalent Mn(1)O2F4 octahedra, and corners with six equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 50°. O(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra. There are three 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(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(3), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.278
_cell_length_b   6.259
_cell_length_c   6.276
_cell_angle_alpha   119.903
_cell_angle_beta   89.968
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   179.703
_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  0.786  0.346  0.173  1.0
  F  F1  1  0.783  0.826  0.173  1.0
  F  F2  1  0.213  0.173  0.346  1.0
  F  F3  1  0.787  0.827  0.654  1.0
  F  F4  1  0.217  0.653  0.827  1.0
  F  F5  1  0.214  0.173  0.827  1.0
  Li  Li6  1  0.978  0.667  0.334  1.0
  Li  Li7  1  0.022  0.333  0.666  1.0
  Mn  Mn8  1  0.499  0.501  0.499  1.0
  Mn  Mn9  1  0.501  0.002  0.501  1.0
  Mn  Mn10  1  0.500  0.499  0.000  1.0
  Mn  Mn11  1  1.000  0.999  0.000  1.0
  O  O12  1  0.333  0.668  0.333  1.0
  O  O13  1  0.667  0.334  0.667  1.0
[/CIF]
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The material described by LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Li(1) is bonded to one O(1), one F(1), one F(2), and one F(3) atom to form distorted LiOF3 tetrahedra that share  a cornercorner with one Mn(2)O2F4 octahedra, corners with two equivalent Mn(1)O2F4 octahedra, corners with three equivalent Mn(3)F6 octahedra,  an edgeedge with one Mn(2)O2F4 octahedra, and edges with two equivalent Mn(1)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 61-64°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), one F(1), one F(2), and two equivalent F(3) atoms to form MnO2F4 octahedra that share corners with four equivalent Mn(3)F6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)O2F4 octahedra, edges with two equivalent Mn(2)O2F4 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 50°. 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 four equivalent Mn(3)F6 octahedra, corners with two equivalent Li(1)OF3 tetrahedra, edges with four equivalent Mn(1)O2F4 octahedra, and edges with two equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 50°. In the third Mn site, Mn(3) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with four equivalent Mn(2)O2F4 octahedra, corners with eight equivalent Mn(1)O2F4 octahedra, and corners with six equivalent Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles are 50°. O(1) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra. There are three 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(1), one Mn(2), and one Mn(3) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(3), and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.278
_cell_length_b   6.259
_cell_length_c   6.276
_cell_angle_alpha   119.903
_cell_angle_beta   89.968
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   179.703
_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  0.786  0.346  0.173  1.0
  F  F1  1  0.783  0.826  0.173  1.0
  F  F2  1  0.213  0.173  0.346  1.0
  F  F3  1  0.787  0.827  0.654  1.0
  F  F4  1  0.217  0.653  0.827  1.0
  F  F5  1  0.214  0.173  0.827  1.0
  Li  Li6  1  0.978  0.667  0.334  1.0
  Li  Li7  1  0.022  0.333  0.666  1.0
  Mn  Mn8  1  0.499  0.501  0.499  1.0
  Mn  Mn9  1  0.501  0.002  0.501  1.0
  Mn  Mn10  1  0.500  0.499  0.000  1.0
  Mn  Mn11  1  1.000  0.999  0.000  1.0
  O  O12  1  0.333  0.668  0.333  1.0
  O  O13  1  0.667  0.334  0.667  1.0
[/CIF]
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