The material structure described by LiMn5O3F5 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to one F(1) and three equivalent F(2) atoms to form LiF4 tetrahedra that share corners with three equivalent Mn(3)O3F3 octahedra and corners with nine equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and one F(3) atom to form MnO3F tetrahedra that share corners with three equivalent Mn(3)O3F3 octahedra and corners with nine equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-60°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Mn(1)O3F tetrahedra, edges with two equivalent Mn(3)O3F3 octahedra, and edges with four equivalent Mn(2)O2F4 octahedra. In the third Mn site, Mn(3) is bonded to three equivalent O(1) and three equivalent F(2) atoms to form MnO3F3 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Mn(1)O3F tetrahedra, and edges with six equivalent Mn(2)O2F4 octahedra. O(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), and two equivalent Mn(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), one Mn(3), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 trigonal pyramids. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Mn(1) and three equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_LiMn5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.427
_cell_length_b   6.427
_cell_length_c   6.427
_cell_angle_alpha   60.277
_cell_angle_beta   60.277
_cell_angle_gamma   60.277
_symmetry_Int_Tables_number   1
_cell_volume   188.921
_cell_formula_units_Z   1
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  0.247  0.247  0.247  1.0
  Mn  Mn1  1  0.016  0.016  0.016  1.0
  Mn  Mn2  1  0.622  0.622  0.110  1.0
  Mn  Mn3  1  0.110  0.622  0.622  1.0
  Mn  Mn4  1  0.632  0.632  0.632  1.0
  Mn  Mn5  1  0.622  0.110  0.622  1.0
  O  O6  1  0.868  0.868  0.405  1.0
  O  O7  1  0.405  0.868  0.868  1.0
  O  O8  1  0.868  0.405  0.868  1.0
  F  F9  1  0.376  0.376  0.376  1.0
  F  F10  1  0.382  0.845  0.382  1.0
  F  F11  1  0.382  0.382  0.845  1.0
  F  F12  1  0.845  0.382  0.382  1.0
  F  F13  1  0.875  0.875  0.875  1.0
[/CIF]
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The material structure described by LiMn5O3F5 is Spinel-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to one F(1) and three equivalent F(2) atoms to form LiF4 tetrahedra that share corners with three equivalent Mn(3)O3F3 octahedra and corners with nine equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 58-60°. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent O(1) and one F(3) atom to form MnO3F tetrahedra that share corners with three equivalent Mn(3)O3F3 octahedra and corners with nine equivalent Mn(2)O2F4 octahedra. The corner-sharing octahedral tilt angles range from 50-60°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), one F(1), one F(3), and two equivalent F(2) atoms to form MnO2F4 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Mn(1)O3F tetrahedra, edges with two equivalent Mn(3)O3F3 octahedra, and edges with four equivalent Mn(2)O2F4 octahedra. In the third Mn site, Mn(3) is bonded to three equivalent O(1) and three equivalent F(2) atoms to form MnO3F3 octahedra that share corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Mn(1)O3F tetrahedra, and edges with six equivalent Mn(2)O2F4 octahedra. O(1) is bonded in a rectangular see-saw-like geometry to one Mn(1), one Mn(3), and two equivalent Mn(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), one Mn(3), and two equivalent Mn(2) atoms to form a mixture of distorted corner and edge-sharing FLiMn3 trigonal pyramids. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to one Mn(1) and three equivalent Mn(2) atoms. is represented by the CIF file [CIF]
data_LiMn5O3F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.427
_cell_length_b   6.427
_cell_length_c   6.427
_cell_angle_alpha   60.277
_cell_angle_beta   60.277
_cell_angle_gamma   60.277
_symmetry_Int_Tables_number   1
_cell_volume   188.921
_cell_formula_units_Z   1
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  0.247  0.247  0.247  1.0
  Mn  Mn1  1  0.016  0.016  0.016  1.0
  Mn  Mn2  1  0.622  0.622  0.110  1.0
  Mn  Mn3  1  0.110  0.622  0.622  1.0
  Mn  Mn4  1  0.632  0.632  0.632  1.0
  Mn  Mn5  1  0.622  0.110  0.622  1.0
  O  O6  1  0.868  0.868  0.405  1.0
  O  O7  1  0.405  0.868  0.868  1.0
  O  O8  1  0.868  0.405  0.868  1.0
  F  F9  1  0.376  0.376  0.376  1.0
  F  F10  1  0.382  0.845  0.382  1.0
  F  F11  1  0.382  0.382  0.845  1.0
  F  F12  1  0.845  0.382  0.382  1.0
  F  F13  1  0.875  0.875  0.875  1.0
[/CIF]
.