The crystal structure described by Li2MnF6 crystallizes in the tetragonal P4/mnc space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a single-bond geometry to one Mn(1) atom. In the second F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_Li2MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.079
_cell_length_b   6.079
_cell_length_c   6.213
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.583
_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  0.500  0.000  0.750  1.0
  Li  Li1  1  0.500  0.000  0.250  1.0
  Li  Li2  1  0.000  0.500  0.750  1.0
  Li  Li3  1  0.000  0.500  0.250  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.699  0.939  0.000  1.0
  F  F7  1  0.561  0.801  0.500  1.0
  F  F8  1  0.500  0.500  0.211  1.0
  F  F9  1  0.500  0.500  0.789  1.0
  F  F10  1  0.939  0.301  0.000  1.0
  F  F11  1  0.801  0.439  0.500  1.0
  F  F12  1  0.199  0.561  0.500  1.0
  F  F13  1  0.061  0.699  0.000  1.0
  F  F14  1  0.000  0.000  0.711  1.0
  F  F15  1  0.000  0.000  0.289  1.0
  F  F16  1  0.301  0.061  0.000  1.0
  F  F17  1  0.439  0.199  0.500  1.0
[/CIF]
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The crystal structure described by Li2MnF6 crystallizes in the tetragonal P4/mnc space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent F(1) atoms. Mn(1) is bonded in an octahedral geometry to two equivalent F(2) and four equivalent F(1) atoms. There are two inequivalent F sites. In the first F site, F(2) is bonded in a single-bond geometry to one Mn(1) atom. In the second F site, F(1) is bonded in a trigonal planar geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_Li2MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.079
_cell_length_b   6.079
_cell_length_c   6.213
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   229.583
_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  0.500  0.000  0.750  1.0
  Li  Li1  1  0.500  0.000  0.250  1.0
  Li  Li2  1  0.000  0.500  0.750  1.0
  Li  Li3  1  0.000  0.500  0.250  1.0
  Mn  Mn4  1  0.500  0.500  0.500  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.699  0.939  0.000  1.0
  F  F7  1  0.561  0.801  0.500  1.0
  F  F8  1  0.500  0.500  0.211  1.0
  F  F9  1  0.500  0.500  0.789  1.0
  F  F10  1  0.939  0.301  0.000  1.0
  F  F11  1  0.801  0.439  0.500  1.0
  F  F12  1  0.199  0.561  0.500  1.0
  F  F13  1  0.061  0.699  0.000  1.0
  F  F14  1  0.000  0.000  0.711  1.0
  F  F15  1  0.000  0.000  0.289  1.0
  F  F16  1  0.301  0.061  0.000  1.0
  F  F17  1  0.439  0.199  0.500  1.0
[/CIF]
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