The crystal structure described by LiMn2O3F is Spinel-derived structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with two equivalent Mn(1)O5F octahedra, corners with four equivalent Mn(2)O4F2 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 58-71°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form MnO5F octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, edges with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(1)O5F octahedra, and edges with two equivalent Li(1)O3F trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-54°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O5F octahedra, corners with four equivalent Li(1)O3F trigonal pyramids, edges with two equivalent Mn(1)O5F octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-55°. 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(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.938
_cell_length_b   5.796
_cell_length_c   10.383
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.210
_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  0.969  0.755  0.412  1.0
  Li  Li1  1  0.531  0.755  0.912  1.0
  Li  Li2  1  0.469  0.255  0.088  1.0
  Li  Li3  1  0.031  0.255  0.588  1.0
  Mn  Mn4  1  0.981  0.006  0.990  1.0
  Mn  Mn5  1  0.019  0.506  0.010  1.0
  Mn  Mn6  1  0.041  0.243  0.268  1.0
  Mn  Mn7  1  0.459  0.243  0.768  1.0
  Mn  Mn8  1  0.481  0.506  0.510  1.0
  Mn  Mn9  1  0.519  0.006  0.490  1.0
  Mn  Mn10  1  0.541  0.743  0.232  1.0
  Mn  Mn11  1  0.959  0.743  0.732  1.0
  O  O12  1  0.737  0.750  0.570  1.0
  O  O13  1  0.778  0.994  0.323  1.0
  O  O14  1  0.843  0.253  0.097  1.0
  O  O15  1  0.657  0.253  0.597  1.0
  O  O16  1  0.722  0.994  0.823  1.0
  O  O17  1  0.763  0.750  0.070  1.0
  O  O18  1  0.237  0.250  0.930  1.0
  O  O19  1  0.278  0.494  0.177  1.0
  O  O20  1  0.343  0.753  0.403  1.0
  O  O21  1  0.157  0.753  0.903  1.0
  O  O22  1  0.222  0.494  0.677  1.0
  O  O23  1  0.263  0.250  0.430  1.0
  F  F24  1  0.783  0.498  0.345  1.0
  F  F25  1  0.717  0.498  0.845  1.0
  F  F26  1  0.283  0.998  0.155  1.0
  F  F27  1  0.217  0.998  0.655  1.0
[/CIF]
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The crystal structure described by LiMn2O3F is Spinel-derived structured and crystallizes in the orthorhombic Pna2_1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form distorted LiO3F trigonal pyramids that share corners with two equivalent Mn(1)O5F octahedra, corners with four equivalent Mn(2)O4F2 octahedra,  an edgeedge with one Mn(2)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 58-71°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), two equivalent O(1), two equivalent O(3), and one F(1) atom to form MnO5F octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with two equivalent Li(1)O3F trigonal pyramids, edges with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(1)O5F octahedra, and edges with two equivalent Li(1)O3F trigonal pyramids. The corner-sharing octahedral tilt angles range from 46-54°. In the second Mn site, Mn(2) is bonded to one O(1), one O(3), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with four equivalent Mn(2)O4F2 octahedra, corners with four equivalent Mn(1)O5F octahedra, corners with four equivalent Li(1)O3F trigonal pyramids, edges with two equivalent Mn(1)O5F octahedra, and  an edgeedge with one Li(1)O3F trigonal pyramid. The corner-sharing octahedral tilt angles range from 44-55°. 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(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form corner-sharing OLiMn3 tetrahedra. F(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.938
_cell_length_b   5.796
_cell_length_c   10.383
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   297.210
_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  0.969  0.755  0.412  1.0
  Li  Li1  1  0.531  0.755  0.912  1.0
  Li  Li2  1  0.469  0.255  0.088  1.0
  Li  Li3  1  0.031  0.255  0.588  1.0
  Mn  Mn4  1  0.981  0.006  0.990  1.0
  Mn  Mn5  1  0.019  0.506  0.010  1.0
  Mn  Mn6  1  0.041  0.243  0.268  1.0
  Mn  Mn7  1  0.459  0.243  0.768  1.0
  Mn  Mn8  1  0.481  0.506  0.510  1.0
  Mn  Mn9  1  0.519  0.006  0.490  1.0
  Mn  Mn10  1  0.541  0.743  0.232  1.0
  Mn  Mn11  1  0.959  0.743  0.732  1.0
  O  O12  1  0.737  0.750  0.570  1.0
  O  O13  1  0.778  0.994  0.323  1.0
  O  O14  1  0.843  0.253  0.097  1.0
  O  O15  1  0.657  0.253  0.597  1.0
  O  O16  1  0.722  0.994  0.823  1.0
  O  O17  1  0.763  0.750  0.070  1.0
  O  O18  1  0.237  0.250  0.930  1.0
  O  O19  1  0.278  0.494  0.177  1.0
  O  O20  1  0.343  0.753  0.403  1.0
  O  O21  1  0.157  0.753  0.903  1.0
  O  O22  1  0.222  0.494  0.677  1.0
  O  O23  1  0.263  0.250  0.430  1.0
  F  F24  1  0.783  0.498  0.345  1.0
  F  F25  1  0.717  0.498  0.845  1.0
  F  F26  1  0.283  0.998  0.155  1.0
  F  F27  1  0.217  0.998  0.655  1.0
[/CIF]
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