The material described by LiMn2O3F is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form LiO3F tetrahedra that share corners with three equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and corners with six equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-64°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form MnO5F octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with four equivalent Mn(1)O5F octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with four equivalent Mn(1)O5F octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. F(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. is represented by the CIF file [CIF]
data_LiMn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.842
_cell_length_b   6.137
_cell_length_c   8.774
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   89.615
_symmetry_Int_Tables_number   1
_cell_volume   314.546
_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  0.970  1.000  0.021  1.0
  Li  Li1  1  0.470  1.000  0.229  1.0
  Li  Li2  1  0.530  0.500  0.521  1.0
  Li  Li3  1  0.030  0.500  0.729  1.0
  Mn  Mn4  1  0.747  0.000  0.635  1.0
  Mn  Mn5  1  0.253  0.500  0.115  1.0
  Mn  Mn6  1  0.000  0.250  0.375  1.0
  Mn  Mn7  1  1.000  0.750  0.375  1.0
  Mn  Mn8  1  0.753  0.500  0.135  1.0
  Mn  Mn9  1  0.247  0.000  0.615  1.0
  Mn  Mn10  1  0.500  0.250  0.875  1.0
  Mn  Mn11  1  0.500  0.750  0.875  1.0
  O  O12  1  0.799  0.502  0.382  1.0
  O  O13  1  0.201  0.998  0.368  1.0
  O  O14  1  0.299  0.502  0.868  1.0
  O  O15  1  0.701  0.998  0.882  1.0
  O  O16  1  0.507  0.286  0.101  1.0
  O  O17  1  0.004  0.714  0.149  1.0
  O  O18  1  0.504  0.714  0.101  1.0
  O  O19  1  0.993  0.214  0.601  1.0
  O  O20  1  0.007  0.286  0.149  1.0
  O  O21  1  0.493  0.214  0.649  1.0
  O  O22  1  0.496  0.786  0.649  1.0
  O  O23  1  0.996  0.786  0.601  1.0
  F  F24  1  0.721  0.003  0.371  1.0
  F  F25  1  0.279  0.497  0.379  1.0
  F  F26  1  0.221  0.003  0.879  1.0
  F  F27  1  0.779  0.497  0.871  1.0
[/CIF]
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The material described by LiMn2O3F is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one F(1) atom to form LiO3F tetrahedra that share corners with three equivalent Mn(2)O4F2 octahedra, corners with three equivalent Mn(3)O4F2 octahedra, and corners with six equivalent Mn(1)O5F octahedra. The corner-sharing octahedral tilt angles range from 46-64°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom to form MnO5F octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with two equivalent Mn(1)O5F octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(3)O4F2 octahedra, and edges with four equivalent Mn(1)O5F octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent F(1) atoms to form MnO4F2 octahedra that share corners with six equivalent Li(1)O3F tetrahedra, edges with two equivalent Mn(2)O4F2 octahedra, and edges with four equivalent Mn(1)O5F octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Mn(3), and two equivalent Mn(1) atoms to form a mixture of edge and corner-sharing OLiMn3 tetrahedra. F(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. is represented by the CIF file [CIF]
data_LiMn2O3F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.842
_cell_length_b   6.137
_cell_length_c   8.774
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   89.615
_symmetry_Int_Tables_number   1
_cell_volume   314.546
_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  0.970  1.000  0.021  1.0
  Li  Li1  1  0.470  1.000  0.229  1.0
  Li  Li2  1  0.530  0.500  0.521  1.0
  Li  Li3  1  0.030  0.500  0.729  1.0
  Mn  Mn4  1  0.747  0.000  0.635  1.0
  Mn  Mn5  1  0.253  0.500  0.115  1.0
  Mn  Mn6  1  0.000  0.250  0.375  1.0
  Mn  Mn7  1  1.000  0.750  0.375  1.0
  Mn  Mn8  1  0.753  0.500  0.135  1.0
  Mn  Mn9  1  0.247  0.000  0.615  1.0
  Mn  Mn10  1  0.500  0.250  0.875  1.0
  Mn  Mn11  1  0.500  0.750  0.875  1.0
  O  O12  1  0.799  0.502  0.382  1.0
  O  O13  1  0.201  0.998  0.368  1.0
  O  O14  1  0.299  0.502  0.868  1.0
  O  O15  1  0.701  0.998  0.882  1.0
  O  O16  1  0.507  0.286  0.101  1.0
  O  O17  1  0.004  0.714  0.149  1.0
  O  O18  1  0.504  0.714  0.101  1.0
  O  O19  1  0.993  0.214  0.601  1.0
  O  O20  1  0.007  0.286  0.149  1.0
  O  O21  1  0.493  0.214  0.649  1.0
  O  O22  1  0.496  0.786  0.649  1.0
  O  O23  1  0.996  0.786  0.601  1.0
  F  F24  1  0.721  0.003  0.371  1.0
  F  F25  1  0.279  0.497  0.379  1.0
  F  F26  1  0.221  0.003  0.879  1.0
  F  F27  1  0.779  0.497  0.871  1.0
[/CIF]
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