The crystal structure described by Li3MnF6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to four equivalent F(1) atoms. 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 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 faces with two equivalent Li(2)F6 octahedra. 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 an L-shaped geometry to one Li(2) 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   5.180
_cell_length_b   5.180
_cell_length_c   5.078
_cell_angle_alpha   85.542
_cell_angle_beta   85.542
_cell_angle_gamma   120.413
_symmetry_Int_Tables_number   1
_cell_volume   116.058
_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  0.304  0.696  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.696  0.304  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.688  0.985  0.290  1.0
  F  F5  1  0.312  0.015  0.710  1.0
  F  F6  1  0.985  0.688  0.290  1.0
  F  F7  1  0.723  0.723  0.808  1.0
  F  F8  1  0.015  0.312  0.710  1.0
  F  F9  1  0.277  0.277  0.192  1.0
[/CIF]
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The crystal structure described by Li3MnF6 crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a rectangular see-saw-like geometry to four equivalent F(1) atoms. 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 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 faces with two equivalent Li(2)F6 octahedra. 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 an L-shaped geometry to one Li(2) 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   5.180
_cell_length_b   5.180
_cell_length_c   5.078
_cell_angle_alpha   85.542
_cell_angle_beta   85.542
_cell_angle_gamma   120.413
_symmetry_Int_Tables_number   1
_cell_volume   116.058
_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  0.304  0.696  0.500  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.696  0.304  0.500  1.0
  Mn  Mn3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.688  0.985  0.290  1.0
  F  F5  1  0.312  0.015  0.710  1.0
  F  F6  1  0.985  0.688  0.290  1.0
  F  F7  1  0.723  0.723  0.808  1.0
  F  F8  1  0.015  0.312  0.710  1.0
  F  F9  1  0.277  0.277  0.192  1.0
[/CIF]
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