The material structure described by LiMn2F6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 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 six equivalent Mn(1)F6 octahedra and corners with six equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. There are two inequivalent Mn sites. In the first Mn site, 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 six equivalent Li(1)F6 octahedra and edges with three equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Mn site, Mn(2) 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 six equivalent Li(1)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. 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), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMn2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.306
_cell_length_b   5.306
_cell_length_c   4.513
_cell_angle_alpha   89.235
_cell_angle_beta   89.235
_cell_angle_gamma   116.098
_symmetry_Int_Tables_number   1
_cell_volume   114.051
_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  0.005  0.995  0.000  1.0
  Mn  Mn1  1  0.321  0.679  0.500  1.0
  Mn  Mn2  1  0.668  0.332  0.500  1.0
  F  F3  1  0.673  0.033  0.270  1.0
  F  F4  1  0.336  0.008  0.748  1.0
  F  F5  1  0.992  0.664  0.252  1.0
  F  F6  1  0.651  0.623  0.724  1.0
  F  F7  1  0.967  0.327  0.730  1.0
  F  F8  1  0.377  0.349  0.276  1.0
[/CIF]
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The material structure described by LiMn2F6 is Hydrophilite-derived structured and crystallizes in the monoclinic C2 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 six equivalent Mn(1)F6 octahedra and corners with six equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-58°. There are two inequivalent Mn sites. In the first Mn site, 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 six equivalent Li(1)F6 octahedra and edges with three equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 55-58°. In the second Mn site, Mn(2) 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 six equivalent Li(1)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-49°. 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), one Mn(1), and one Mn(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Mn(1), and one Mn(2) atom. is represented by the CIF card [CIF]
data_LiMn2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.306
_cell_length_b   5.306
_cell_length_c   4.513
_cell_angle_alpha   89.235
_cell_angle_beta   89.235
_cell_angle_gamma   116.098
_symmetry_Int_Tables_number   1
_cell_volume   114.051
_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  0.005  0.995  0.000  1.0
  Mn  Mn1  1  0.321  0.679  0.500  1.0
  Mn  Mn2  1  0.668  0.332  0.500  1.0
  F  F3  1  0.673  0.033  0.270  1.0
  F  F4  1  0.336  0.008  0.748  1.0
  F  F5  1  0.992  0.664  0.252  1.0
  F  F6  1  0.651  0.623  0.724  1.0
  F  F7  1  0.967  0.327  0.730  1.0
  F  F8  1  0.377  0.349  0.276  1.0
[/CIF]
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