The material structure described by Li3MnF6 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share edges with six equivalent Li(1)F6 octahedra and faces with two equivalent Mn(1)F6 octahedra. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.005
_cell_length_b   5.005
_cell_length_c   4.986
_cell_angle_alpha   89.198
_cell_angle_beta   89.198
_cell_angle_gamma   120.824
_symmetry_Int_Tables_number   1
_cell_volume   107.212
_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  0.321  0.679  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.679  0.321  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.684  0.987  0.274  1.0
  F  F5  1  0.316  0.013  0.726  1.0
  F  F6  1  0.987  0.684  0.274  1.0
  F  F7  1  0.707  0.707  0.769  1.0
  F  F8  1  0.013  0.316  0.726  1.0
  F  F9  1  0.293  0.293  0.231  1.0
[/CIF]
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The material structure described by Li3MnF6 is Corundum-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and edges with three equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. In the second Li site, Li(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share edges with six equivalent Li(1)F6 octahedra and faces with two equivalent Mn(1)F6 octahedra. Mn(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form MnF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-47°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.005
_cell_length_b   5.005
_cell_length_c   4.986
_cell_angle_alpha   89.198
_cell_angle_beta   89.198
_cell_angle_gamma   120.824
_symmetry_Int_Tables_number   1
_cell_volume   107.212
_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  0.321  0.679  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.679  0.321  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.684  0.987  0.274  1.0
  F  F5  1  0.316  0.013  0.726  1.0
  F  F6  1  0.987  0.684  0.274  1.0
  F  F7  1  0.707  0.707  0.769  1.0
  F  F8  1  0.013  0.316  0.726  1.0
  F  F9  1  0.293  0.293  0.231  1.0
[/CIF]
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