The material structure described by LiMn2F6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with eight equivalent Mn(1)F6 octahedra and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.756
_cell_length_b   4.763
_cell_length_c   10.638
_cell_angle_alpha   65.078
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.557
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.330  0.166  1.0
  Mn  Mn3  1  0.000  0.670  0.334  1.0
  Mn  Mn4  1  1.000  0.330  0.666  1.0
  Mn  Mn5  1  0.500  0.670  0.834  1.0
  F  F6  1  0.696  0.297  0.005  1.0
  F  F7  1  0.200  0.037  0.167  1.0
  F  F8  1  0.797  0.618  0.177  1.0
  F  F9  1  0.700  0.963  0.333  1.0
  F  F10  1  0.297  0.382  0.323  1.0
  F  F11  1  0.196  0.703  0.495  1.0
  F  F12  1  0.804  0.297  0.505  1.0
  F  F13  1  0.703  0.618  0.677  1.0
  F  F14  1  0.300  0.037  0.667  1.0
  F  F15  1  0.203  0.382  0.823  1.0
  F  F16  1  0.800  0.963  0.833  1.0
  F  F17  1  0.304  0.703  0.995  1.0
[/CIF]
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The material structure described by LiMn2F6 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with eight equivalent Mn(1)F6 octahedra and edges with two equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. Mn(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form MnF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Mn(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and  an edgeedge with one Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.756
_cell_length_b   4.763
_cell_length_c   10.638
_cell_angle_alpha   65.078
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   218.557
_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  0.000  0.000  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.330  0.166  1.0
  Mn  Mn3  1  0.000  0.670  0.334  1.0
  Mn  Mn4  1  1.000  0.330  0.666  1.0
  Mn  Mn5  1  0.500  0.670  0.834  1.0
  F  F6  1  0.696  0.297  0.005  1.0
  F  F7  1  0.200  0.037  0.167  1.0
  F  F8  1  0.797  0.618  0.177  1.0
  F  F9  1  0.700  0.963  0.333  1.0
  F  F10  1  0.297  0.382  0.323  1.0
  F  F11  1  0.196  0.703  0.495  1.0
  F  F12  1  0.804  0.297  0.505  1.0
  F  F13  1  0.703  0.618  0.677  1.0
  F  F14  1  0.300  0.037  0.667  1.0
  F  F15  1  0.203  0.382  0.823  1.0
  F  F16  1  0.800  0.963  0.833  1.0
  F  F17  1  0.304  0.703  0.995  1.0
[/CIF]
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