The crystal structure described by LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), one F(4), and one F(6) atom to form LiOF3 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with three equivalent Mn(2)O2F4 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, and corners with three equivalent Mn(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the second Li site, Li(2) is bonded to one O(2), one F(1), one F(3), and one F(5) atom to form LiOF3 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, corners with three equivalent Mn(4)O2F4 octahedra, and corners with three equivalent Mn(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form MnF6 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(5)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(6) atoms to form MnO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)F6 octahedra, edges with two equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(5)O2F4 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom to form MnO2F4 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with two equivalent Mn(5)O2F4 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(5) atoms to form MnO2F4 octahedra that share corners with six equivalent Li(2)OF3 tetrahedra, edges with two equivalent Mn(1)F6 octahedra, edges with two equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(5)O2F4 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(6) atom to form MnO2F4 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(5) atom to form corner-sharing OLiMn3 tetrahedra. In the second O site, O(2) is bonded to one Li(2), one Mn(3), one Mn(4), and one Mn(5) atom to form corner-sharing OLiMn3 tetrahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(4), and one Mn(5) 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(2), one Mn(1), one Mn(3), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one Mn(5) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(3), and one Mn(4) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(5) atom. is represented by the CIF file [CIF]
data_LiMn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.267
_cell_length_b   6.283
_cell_length_c   6.418
_cell_angle_alpha   60.806
_cell_angle_beta   60.785
_cell_angle_gamma   60.105
_symmetry_Int_Tables_number   1
_cell_volume   180.964
_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  0.385  0.385  0.352  1.0
  F  F1  1  0.864  0.370  0.901  1.0
  F  F2  1  0.880  0.386  0.349  1.0
  F  F3  1  0.864  0.865  0.902  1.0
  F  F4  1  0.373  0.864  0.898  1.0
  F  F5  1  0.386  0.879  0.349  1.0
  Li  Li6  1  0.976  0.977  0.071  1.0
  Li  Li7  1  0.274  0.273  0.179  1.0
  Mn  Mn8  1  0.625  0.625  0.125  1.0
  Mn  Mn9  1  0.625  0.125  0.625  1.0
  Mn  Mn10  1  0.124  0.627  0.624  1.0
  Mn  Mn11  1  0.624  0.624  0.626  1.0
  O  O12  1  0.849  0.850  0.451  1.0
  O  O13  1  0.399  0.401  0.799  1.0
[/CIF]
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The crystal structure described by LiMn2OF3 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), one F(4), and one F(6) atom to form LiOF3 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with three equivalent Mn(2)O2F4 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, and corners with three equivalent Mn(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. In the second Li site, Li(2) is bonded to one O(2), one F(1), one F(3), and one F(5) atom to form LiOF3 tetrahedra that share corners with three equivalent Mn(1)F6 octahedra, corners with three equivalent Mn(3)O2F4 octahedra, corners with three equivalent Mn(4)O2F4 octahedra, and corners with three equivalent Mn(5)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 51-63°. There are five inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form MnF6 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(5)O2F4 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent F(2), and two equivalent F(6) atoms to form MnO2F4 octahedra that share corners with six equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)F6 octahedra, edges with two equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(5)O2F4 octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one F(2), one F(3), one F(4), and one F(5) atom to form MnO2F4 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with two equivalent Mn(5)O2F4 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(2), two equivalent F(1), and two equivalent F(5) atoms to form MnO2F4 octahedra that share corners with six equivalent Li(2)OF3 tetrahedra, edges with two equivalent Mn(1)F6 octahedra, edges with two equivalent Mn(3)O2F4 octahedra, and edges with two equivalent Mn(5)O2F4 octahedra. In the fifth Mn site, Mn(5) is bonded to one O(1), one O(2), one F(1), one F(3), one F(4), and one F(6) atom to form MnO2F4 octahedra that share corners with three equivalent Li(1)OF3 tetrahedra, corners with three equivalent Li(2)OF3 tetrahedra,  an edgeedge with one Mn(2)O2F4 octahedra,  an edgeedge with one Mn(4)O2F4 octahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with two equivalent Mn(3)O2F4 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(2), one Mn(3), and one Mn(5) atom to form corner-sharing OLiMn3 tetrahedra. In the second O site, O(2) is bonded to one Li(2), one Mn(3), one Mn(4), and one Mn(5) atom to form corner-sharing OLiMn3 tetrahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(4), and one Mn(5) 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(2), one Mn(1), one Mn(3), and one Mn(5) atom. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(3), and one Mn(5) atom. In the fifth F site, F(5) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Mn(3), and one Mn(4) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(5) atom. is represented by the CIF file [CIF]
data_LiMn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.267
_cell_length_b   6.283
_cell_length_c   6.418
_cell_angle_alpha   60.806
_cell_angle_beta   60.785
_cell_angle_gamma   60.105
_symmetry_Int_Tables_number   1
_cell_volume   180.964
_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  0.385  0.385  0.352  1.0
  F  F1  1  0.864  0.370  0.901  1.0
  F  F2  1  0.880  0.386  0.349  1.0
  F  F3  1  0.864  0.865  0.902  1.0
  F  F4  1  0.373  0.864  0.898  1.0
  F  F5  1  0.386  0.879  0.349  1.0
  Li  Li6  1  0.976  0.977  0.071  1.0
  Li  Li7  1  0.274  0.273  0.179  1.0
  Mn  Mn8  1  0.625  0.625  0.125  1.0
  Mn  Mn9  1  0.625  0.125  0.625  1.0
  Mn  Mn10  1  0.124  0.627  0.624  1.0
  Mn  Mn11  1  0.624  0.624  0.626  1.0
  O  O12  1  0.849  0.850  0.451  1.0
  O  O13  1  0.399  0.401  0.799  1.0
[/CIF]
.