The material structure described by Li3MnO2F crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent F(1) atoms to form LiO2F2 trigonal pyramids that share corners with five equivalent Mn(1)O3F tetrahedra and  an edgeedge with one Li(2)O2F2 trigonal pyramid. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), two equivalent O(1), and one F(1) atom. Mn(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted MnO3F tetrahedra that share corners with five equivalent Li(2)O2F2 trigonal pyramids and  an edgeedge with one Mn(1)O3F tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom to form OLi5Mn octahedra that share corners with five equivalent O(2)Li3Mn2 square pyramids, corners with five equivalent F(1)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li5Mn octahedra, and  an edgeedge with one O(2)Li3Mn2 square pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Mn(1) atoms to form distorted OLi3Mn2 square pyramids that share corners with five equivalent O(1)Li5Mn octahedra, corners with three equivalent F(1)Li3Mn trigonal pyramids,  an edgeedge with one O(1)Li5Mn octahedra,  an edgeedge with one O(2)Li3Mn2 square pyramid, and  an edgeedge with one F(1)Li3Mn trigonal pyramid. The corner-sharing octahedral tilt angles range from 48-60°. F(1) is bonded to one Li(3), two equivalent Li(2), and one Mn(1) atom to form distorted FLi3Mn trigonal pyramids that share corners with five equivalent O(1)Li5Mn octahedra, corners with three equivalent O(2)Li3Mn2 square pyramids,  an edgeedge with one O(2)Li3Mn2 square pyramid, and  an edgeedge with one F(1)Li3Mn trigonal pyramid. The corner-sharing octahedral tilt angles range from 62-73°. is represented by the CIF file [CIF]
data_Li3MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   5.517
_cell_length_c   5.903
_cell_angle_alpha   63.108
_cell_angle_beta   86.244
_cell_angle_gamma   84.205
_symmetry_Int_Tables_number   1
_cell_volume   153.869
_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  0.919  0.230  0.458  1.0
  Li  Li1  1  0.850  0.815  0.991  1.0
  Li  Li2  1  0.601  0.967  0.309  1.0
  Li  Li3  1  0.399  0.033  0.691  1.0
  Li  Li4  1  0.150  0.185  0.009  1.0
  Li  Li5  1  0.081  0.770  0.542  1.0
  Mn  Mn6  1  0.623  0.523  0.706  1.0
  Mn  Mn7  1  0.377  0.477  0.294  1.0
  O  O8  1  0.743  0.881  0.656  1.0
  O  O9  1  0.723  0.584  0.332  1.0
  O  O10  1  0.277  0.416  0.668  1.0
  O  O11  1  0.257  0.119  0.344  1.0
  F  F12  1  0.788  0.173  0.012  1.0
  F  F13  1  0.212  0.827  0.988  1.0
[/CIF]
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The material structure described by Li3MnO2F crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(2) and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(2), and two equivalent F(1) atoms to form LiO2F2 trigonal pyramids that share corners with five equivalent Mn(1)O3F tetrahedra and  an edgeedge with one Li(2)O2F2 trigonal pyramid. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(2), two equivalent O(1), and one F(1) atom. Mn(1) is bonded to one O(1), two equivalent O(2), and one F(1) atom to form distorted MnO3F tetrahedra that share corners with five equivalent Li(2)O2F2 trigonal pyramids and  an edgeedge with one Mn(1)O3F tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Mn(1) atom to form OLi5Mn octahedra that share corners with five equivalent O(2)Li3Mn2 square pyramids, corners with five equivalent F(1)Li3Mn trigonal pyramids, edges with two equivalent O(1)Li5Mn octahedra, and  an edgeedge with one O(2)Li3Mn2 square pyramid. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), and two equivalent Mn(1) atoms to form distorted OLi3Mn2 square pyramids that share corners with five equivalent O(1)Li5Mn octahedra, corners with three equivalent F(1)Li3Mn trigonal pyramids,  an edgeedge with one O(1)Li5Mn octahedra,  an edgeedge with one O(2)Li3Mn2 square pyramid, and  an edgeedge with one F(1)Li3Mn trigonal pyramid. The corner-sharing octahedral tilt angles range from 48-60°. F(1) is bonded to one Li(3), two equivalent Li(2), and one Mn(1) atom to form distorted FLi3Mn trigonal pyramids that share corners with five equivalent O(1)Li5Mn octahedra, corners with three equivalent O(2)Li3Mn2 square pyramids,  an edgeedge with one O(2)Li3Mn2 square pyramid, and  an edgeedge with one F(1)Li3Mn trigonal pyramid. The corner-sharing octahedral tilt angles range from 62-73°. is represented by the CIF file [CIF]
data_Li3MnO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.326
_cell_length_b   5.517
_cell_length_c   5.903
_cell_angle_alpha   63.108
_cell_angle_beta   86.244
_cell_angle_gamma   84.205
_symmetry_Int_Tables_number   1
_cell_volume   153.869
_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  0.919  0.230  0.458  1.0
  Li  Li1  1  0.850  0.815  0.991  1.0
  Li  Li2  1  0.601  0.967  0.309  1.0
  Li  Li3  1  0.399  0.033  0.691  1.0
  Li  Li4  1  0.150  0.185  0.009  1.0
  Li  Li5  1  0.081  0.770  0.542  1.0
  Mn  Mn6  1  0.623  0.523  0.706  1.0
  Mn  Mn7  1  0.377  0.477  0.294  1.0
  O  O8  1  0.743  0.881  0.656  1.0
  O  O9  1  0.723  0.584  0.332  1.0
  O  O10  1  0.277  0.416  0.668  1.0
  O  O11  1  0.257  0.119  0.344  1.0
  F  F12  1  0.788  0.173  0.012  1.0
  F  F13  1  0.212  0.827  0.988  1.0
[/CIF]
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