The structure described by LiMn2OF3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Mn(4)OF5 octahedra, corners with three equivalent Mn(1)OF5 octahedra, corners with four equivalent Mn(2)O3F3 octahedra, and  a cornercorner with one Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. In the second Li site, Li(2) is bonded to one F(4), one F(5), and two equivalent F(3) atoms to form LiF4 tetrahedra that share  a cornercorner with one Mn(4)OF5 octahedra, corners with two equivalent Mn(3)OF5 octahedra, corners with three equivalent Mn(1)OF5 octahedra, corners with four equivalent Mn(2)O3F3 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form MnOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Mn(3)OF5 octahedra,  an edgeedge with one Mn(4)OF5 octahedra, and edges with four equivalent Mn(2)O3F3 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(2)O3F3 octahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Mn(3)OF5 octahedra,  an edgeedge with one Mn(4)OF5 octahedra, edges with two equivalent Mn(1)OF5 octahedra, and edges with three equivalent Mn(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the third Mn site, Mn(3) is bonded to one O(3), one F(2), and four equivalent F(3) atoms to form MnOF5 octahedra that share corners with two equivalent Li(1)OF3 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, edges with two equivalent Mn(1)OF5 octahedra, and edges with four equivalent Mn(2)O3F3 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(2), one F(5), and four equivalent F(1) atoms to form MnOF5 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)OF5 octahedra, and edges with four equivalent Mn(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one Mn(4) and four equivalent Mn(2) atoms to form OMn5 square pyramids that share corners with four equivalent F(3)LiMn3 trigonal pyramids, corners with four equivalent F(4)LiMn3 trigonal pyramids, and edges with two equivalent O(3)Mn5 square pyramids. In the third O site, O(3) is bonded to one Mn(3) and four equivalent Mn(2) atoms to form OMn5 square pyramids that share edges with two equivalent O(2)Mn5 square pyramids, edges with two equivalent F(4)LiMn3 trigonal pyramids, and edges with four equivalent F(3)LiMn3 trigonal pyramids. There are five 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(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(3) atom. In the third F site, F(3) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted FLiMn3 trigonal pyramids that share  a cornercorner with one O(2)Mn5 square pyramid,  a cornercorner with one F(4)LiMn3 trigonal pyramid, corners with three equivalent F(3)LiMn3 trigonal pyramids,  an edgeedge with one O(3)Mn5 square pyramid,  an edgeedge with one F(3)LiMn3 trigonal pyramid, and  an edgeedge with one F(4)LiMn3 trigonal pyramid. In the fourth F site, F(4) is bonded to one Li(2), one Mn(1), and two equivalent Mn(2) atoms to form distorted FLiMn3 trigonal pyramids that share corners with two equivalent O(2)Mn5 square pyramids, corners with two equivalent F(3)LiMn3 trigonal pyramids,  an edgeedge with one O(3)Mn5 square pyramid, and edges with two equivalent F(3)LiMn3 trigonal pyramids. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.434
_cell_length_b   8.434
_cell_length_c   8.434
_cell_angle_alpha   136.936
_cell_angle_beta   115.877
_cell_angle_gamma   80.385
_symmetry_Int_Tables_number   1
_cell_volume   357.165
_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  0.007  0.362  0.645  1.0
  Li  Li1  1  0.283  0.638  0.645  1.0
  Li  Li2  1  0.236  0.871  0.365  1.0
  Li  Li3  1  0.494  0.129  0.365  1.0
  Mn  Mn4  1  0.234  0.249  0.985  1.0
  Mn  Mn5  1  0.631  0.640  0.507  1.0
  Mn  Mn6  1  0.867  0.360  0.991  1.0
  Mn  Mn7  1  0.470  0.500  0.970  1.0
  Mn  Mn8  1  0.736  0.751  0.985  1.0
  Mn  Mn9  1  0.033  0.000  0.033  1.0
  Mn  Mn10  1  0.631  0.124  0.991  1.0
  Mn  Mn11  1  0.867  0.876  0.507  1.0
  O  O12  1  0.990  0.230  0.761  1.0
  O  O13  1  0.531  0.770  0.761  1.0
  O  O14  1  0.793  0.000  0.793  1.0
  O  O15  1  0.712  0.500  0.212  1.0
  F  F16  1  0.137  0.371  0.255  1.0
  F  F17  1  0.243  0.500  0.743  1.0
  F  F18  1  0.884  0.629  0.766  1.0
  F  F19  1  0.619  0.383  0.751  1.0
  F  F20  1  0.137  0.882  0.766  1.0
  F  F21  1  0.973  0.741  0.232  1.0
  F  F22  1  0.368  0.617  0.236  1.0
  F  F23  1  0.619  0.868  0.236  1.0
  F  F24  1  0.884  0.118  0.255  1.0
  F  F25  1  0.263  0.000  0.263  1.0
  F  F26  1  0.491  0.259  0.232  1.0
  F  F27  1  0.368  0.132  0.751  1.0
[/CIF]
.
The structure described by LiMn2OF3 crystallizes in the orthorhombic Imm2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one F(2), and two equivalent F(1) atoms to form LiOF3 tetrahedra that share  a cornercorner with one Mn(3)OF5 octahedra, corners with two equivalent Mn(4)OF5 octahedra, corners with three equivalent Mn(1)OF5 octahedra, corners with four equivalent Mn(2)O3F3 octahedra, and  a cornercorner with one Li(1)OF3 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. In the second Li site, Li(2) is bonded to one F(4), one F(5), and two equivalent F(3) atoms to form LiF4 tetrahedra that share  a cornercorner with one Mn(4)OF5 octahedra, corners with two equivalent Mn(3)OF5 octahedra, corners with three equivalent Mn(1)OF5 octahedra, corners with four equivalent Mn(2)O3F3 octahedra, and  a cornercorner with one Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 57-61°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form MnOF5 octahedra that share corners with three equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Mn(3)OF5 octahedra,  an edgeedge with one Mn(4)OF5 octahedra, and edges with four equivalent Mn(2)O3F3 octahedra. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), one O(3), one F(1), one F(3), and one F(4) atom to form MnO3F3 octahedra that share corners with two equivalent Mn(2)O3F3 octahedra, corners with two equivalent Li(2)F4 tetrahedra, corners with two equivalent Li(1)OF3 tetrahedra,  an edgeedge with one Mn(3)OF5 octahedra,  an edgeedge with one Mn(4)OF5 octahedra, edges with two equivalent Mn(1)OF5 octahedra, and edges with three equivalent Mn(2)O3F3 octahedra. The corner-sharing octahedral tilt angles range from 17-21°. In the third Mn site, Mn(3) is bonded to one O(3), one F(2), and four equivalent F(3) atoms to form MnOF5 octahedra that share corners with two equivalent Li(1)OF3 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, edges with two equivalent Mn(1)OF5 octahedra, and edges with four equivalent Mn(2)O3F3 octahedra. In the fourth Mn site, Mn(4) is bonded to one O(2), one F(5), and four equivalent F(1) atoms to form MnOF5 octahedra that share corners with two equivalent Li(2)F4 tetrahedra, corners with four equivalent Li(1)OF3 tetrahedra, edges with two equivalent Mn(1)OF5 octahedra, and edges with four equivalent Mn(2)O3F3 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. In the second O site, O(2) is bonded to one Mn(4) and four equivalent Mn(2) atoms to form OMn5 square pyramids that share corners with four equivalent F(3)LiMn3 trigonal pyramids, corners with four equivalent F(4)LiMn3 trigonal pyramids, and edges with two equivalent O(3)Mn5 square pyramids. In the third O site, O(3) is bonded to one Mn(3) and four equivalent Mn(2) atoms to form OMn5 square pyramids that share edges with two equivalent O(2)Mn5 square pyramids, edges with two equivalent F(4)LiMn3 trigonal pyramids, and edges with four equivalent F(3)LiMn3 trigonal pyramids. There are five 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(4) atom. In the second F site, F(2) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(3) atom. In the third F site, F(3) is bonded to one Li(2), one Mn(1), one Mn(2), and one Mn(3) atom to form distorted FLiMn3 trigonal pyramids that share  a cornercorner with one O(2)Mn5 square pyramid,  a cornercorner with one F(4)LiMn3 trigonal pyramid, corners with three equivalent F(3)LiMn3 trigonal pyramids,  an edgeedge with one O(3)Mn5 square pyramid,  an edgeedge with one F(3)LiMn3 trigonal pyramid, and  an edgeedge with one F(4)LiMn3 trigonal pyramid. In the fourth F site, F(4) is bonded to one Li(2), one Mn(1), and two equivalent Mn(2) atoms to form distorted FLiMn3 trigonal pyramids that share corners with two equivalent O(2)Mn5 square pyramids, corners with two equivalent F(3)LiMn3 trigonal pyramids,  an edgeedge with one O(3)Mn5 square pyramid, and edges with two equivalent F(3)LiMn3 trigonal pyramids. In the fifth F site, F(5) is bonded in a trigonal planar geometry to two equivalent Li(2) and one Mn(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2OF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.434
_cell_length_b   8.434
_cell_length_c   8.434
_cell_angle_alpha   136.936
_cell_angle_beta   115.877
_cell_angle_gamma   80.385
_symmetry_Int_Tables_number   1
_cell_volume   357.165
_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  0.007  0.362  0.645  1.0
  Li  Li1  1  0.283  0.638  0.645  1.0
  Li  Li2  1  0.236  0.871  0.365  1.0
  Li  Li3  1  0.494  0.129  0.365  1.0
  Mn  Mn4  1  0.234  0.249  0.985  1.0
  Mn  Mn5  1  0.631  0.640  0.507  1.0
  Mn  Mn6  1  0.867  0.360  0.991  1.0
  Mn  Mn7  1  0.470  0.500  0.970  1.0
  Mn  Mn8  1  0.736  0.751  0.985  1.0
  Mn  Mn9  1  0.033  0.000  0.033  1.0
  Mn  Mn10  1  0.631  0.124  0.991  1.0
  Mn  Mn11  1  0.867  0.876  0.507  1.0
  O  O12  1  0.990  0.230  0.761  1.0
  O  O13  1  0.531  0.770  0.761  1.0
  O  O14  1  0.793  0.000  0.793  1.0
  O  O15  1  0.712  0.500  0.212  1.0
  F  F16  1  0.137  0.371  0.255  1.0
  F  F17  1  0.243  0.500  0.743  1.0
  F  F18  1  0.884  0.629  0.766  1.0
  F  F19  1  0.619  0.383  0.751  1.0
  F  F20  1  0.137  0.882  0.766  1.0
  F  F21  1  0.973  0.741  0.232  1.0
  F  F22  1  0.368  0.617  0.236  1.0
  F  F23  1  0.619  0.868  0.236  1.0
  F  F24  1  0.884  0.118  0.255  1.0
  F  F25  1  0.263  0.000  0.263  1.0
  F  F26  1  0.491  0.259  0.232  1.0
  F  F27  1  0.368  0.132  0.751  1.0
[/CIF]
.