The compound described by LiMn2O3F is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with four equivalent Mn(3)O5F octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(5), and two equivalent F(1) atoms to form LiO2F2 tetrahedra that share corners with three equivalent Li(1)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, and corners with six equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 54-66°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Li(1)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, and corners with six equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Li(1)O4F2 octahedra, and edges with four equivalent Mn(3)O5F octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(3)O5F octahedra. There are five 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), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Mn(3) atoms to form a mixture of corner and edge-sharing OLi2Mn2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent O(5)LiMn3 tetrahedra and corners with three equivalent O(2)Li2Mn2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Mn(2), and two equivalent Mn(3) atoms to form OLiMn3 tetrahedra that share  a cornercorner with one O(2)Li2Mn2 tetrahedra, corners with two equivalent O(4)LiMn3 trigonal pyramids, and  an edgeedge with one O(2)Li2Mn2 tetrahedra. F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(2), and one Mn(3) atom. is represented by the CIF file [CIF]
data_LiMn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.014
_cell_length_b   6.039
_cell_length_c   6.039
_cell_angle_alpha   121.810
_cell_angle_beta   61.628
_cell_angle_gamma   118.373
_symmetry_Int_Tables_number   1
_cell_volume   156.422
_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  0.487  0.994  0.506  1.0
  Li  Li1  1  0.914  0.644  0.856  1.0
  Mn  Mn2  1  0.095  0.362  0.138  1.0
  Mn  Mn3  1  0.013  0.998  0.502  1.0
  Mn  Mn4  1  0.493  0.497  0.514  1.0
  Mn  Mn5  1  0.493  0.986  0.003  1.0
  O  O6  1  0.232  0.773  0.271  1.0
  O  O7  1  0.306  0.760  0.740  1.0
  O  O8  1  0.243  0.224  0.276  1.0
  O  O9  1  0.232  0.229  0.727  1.0
  O  O10  1  0.695  0.239  0.261  1.0
  O  O11  1  0.759  0.780  0.720  1.0
  F  F12  1  0.769  0.775  0.260  1.0
  F  F13  1  0.769  0.240  0.725  1.0
[/CIF]
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The compound described by LiMn2O3F is Spinel-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent F(1) atoms to form LiO4F2 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with four equivalent Mn(3)O5F octahedra. In the second Li site, Li(2) is bonded to one O(2), one O(5), and two equivalent F(1) atoms to form LiO2F2 tetrahedra that share corners with three equivalent Li(1)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, and corners with six equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 54-66°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form MnO4 tetrahedra that share corners with three equivalent Li(1)O4F2 octahedra, corners with three equivalent Mn(2)O4F2 octahedra, and corners with six equivalent Mn(3)O5F octahedra. The corner-sharing octahedral tilt angles range from 56-62°. In the second Mn site, Mn(2) is bonded to one O(3), one O(5), two equivalent O(1), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Li(1)O4F2 octahedra, and edges with four equivalent Mn(3)O5F octahedra. In the third Mn site, Mn(3) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one F(1) atom to form MnO5F octahedra that share corners with three equivalent Li(2)O2F2 tetrahedra, corners with three equivalent Mn(1)O4 tetrahedra, edges with two equivalent Li(1)O4F2 octahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with two equivalent Mn(3)O5F octahedra. There are five 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), one Mn(2), and one Mn(3) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), and two equivalent Mn(3) atoms to form a mixture of corner and edge-sharing OLi2Mn2 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(2), and two equivalent Mn(3) atoms. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), and two equivalent Mn(3) atoms to form distorted OLiMn3 trigonal pyramids that share corners with two equivalent O(5)LiMn3 tetrahedra and corners with three equivalent O(2)Li2Mn2 tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), one Mn(2), and two equivalent Mn(3) atoms to form OLiMn3 tetrahedra that share  a cornercorner with one O(2)Li2Mn2 tetrahedra, corners with two equivalent O(4)LiMn3 trigonal pyramids, and  an edgeedge with one O(2)Li2Mn2 tetrahedra. F(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Mn(2), and one Mn(3) atom. is represented by the CIF file [CIF]
data_LiMn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.014
_cell_length_b   6.039
_cell_length_c   6.039
_cell_angle_alpha   121.810
_cell_angle_beta   61.628
_cell_angle_gamma   118.373
_symmetry_Int_Tables_number   1
_cell_volume   156.422
_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  0.487  0.994  0.506  1.0
  Li  Li1  1  0.914  0.644  0.856  1.0
  Mn  Mn2  1  0.095  0.362  0.138  1.0
  Mn  Mn3  1  0.013  0.998  0.502  1.0
  Mn  Mn4  1  0.493  0.497  0.514  1.0
  Mn  Mn5  1  0.493  0.986  0.003  1.0
  O  O6  1  0.232  0.773  0.271  1.0
  O  O7  1  0.306  0.760  0.740  1.0
  O  O8  1  0.243  0.224  0.276  1.0
  O  O9  1  0.232  0.229  0.727  1.0
  O  O10  1  0.695  0.239  0.261  1.0
  O  O11  1  0.759  0.780  0.720  1.0
  F  F12  1  0.769  0.775  0.260  1.0
  F  F13  1  0.769  0.240  0.725  1.0
[/CIF]
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