The structure described by Li3MnF6 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share edges with three equivalent Mn(1)F6 octahedra. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. Mn(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form MnF6 octahedra that share edges with three equivalent Li(2)F6 octahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Mn(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Mn(1) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Mn(1) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Mn(1) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), 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   5.151
_cell_length_b   5.151
_cell_length_c   9.647
_cell_angle_alpha   88.705
_cell_angle_beta   88.705
_cell_angle_gamma   120.658
_symmetry_Int_Tables_number   1
_cell_volume   219.940
_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  0.356  0.669  0.051  1.0
  Li  Li1  1  0.993  0.980  0.749  1.0
  Li  Li2  1  0.980  0.993  0.249  1.0
  Li  Li3  1  0.325  0.666  0.449  1.0
  Li  Li4  1  0.666  0.325  0.949  1.0
  Li  Li5  1  0.669  0.356  0.551  1.0
  Mn  Mn6  1  0.333  0.665  0.750  1.0
  Mn  Mn7  1  0.665  0.333  0.250  1.0
  F  F8  1  0.322  0.363  0.633  1.0
  F  F9  1  0.036  0.356  0.869  1.0
  F  F10  1  0.658  0.668  0.875  1.0
  F  F11  1  0.639  0.974  0.634  1.0
  F  F12  1  0.022  0.681  0.624  1.0
  F  F13  1  0.681  0.022  0.124  1.0
  F  F14  1  0.330  0.961  0.867  1.0
  F  F15  1  0.961  0.330  0.367  1.0
  F  F16  1  0.356  0.036  0.369  1.0
  F  F17  1  0.363  0.322  0.133  1.0
  F  F18  1  0.974  0.639  0.134  1.0
  F  F19  1  0.668  0.658  0.375  1.0
[/CIF]
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The structure described by Li3MnF6 is Ilmenite-like structured and crystallizes in the monoclinic Cc space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form LiF6 octahedra that share edges with three equivalent Mn(1)F6 octahedra. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom. Mn(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form MnF6 octahedra that share edges with three equivalent Li(2)F6 octahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Mn(1) atom. In the second F site, F(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Mn(1) atom. In the third F site, F(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Mn(1) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), and one Mn(1) atom. In the fifth F site, F(5) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Mn(1) atom. In the sixth F site, F(6) is bonded in a rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), 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   5.151
_cell_length_b   5.151
_cell_length_c   9.647
_cell_angle_alpha   88.705
_cell_angle_beta   88.705
_cell_angle_gamma   120.658
_symmetry_Int_Tables_number   1
_cell_volume   219.940
_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  0.356  0.669  0.051  1.0
  Li  Li1  1  0.993  0.980  0.749  1.0
  Li  Li2  1  0.980  0.993  0.249  1.0
  Li  Li3  1  0.325  0.666  0.449  1.0
  Li  Li4  1  0.666  0.325  0.949  1.0
  Li  Li5  1  0.669  0.356  0.551  1.0
  Mn  Mn6  1  0.333  0.665  0.750  1.0
  Mn  Mn7  1  0.665  0.333  0.250  1.0
  F  F8  1  0.322  0.363  0.633  1.0
  F  F9  1  0.036  0.356  0.869  1.0
  F  F10  1  0.658  0.668  0.875  1.0
  F  F11  1  0.639  0.974  0.634  1.0
  F  F12  1  0.022  0.681  0.624  1.0
  F  F13  1  0.681  0.022  0.124  1.0
  F  F14  1  0.330  0.961  0.867  1.0
  F  F15  1  0.961  0.330  0.367  1.0
  F  F16  1  0.356  0.036  0.369  1.0
  F  F17  1  0.363  0.322  0.133  1.0
  F  F18  1  0.974  0.639  0.134  1.0
  F  F19  1  0.668  0.658  0.375  1.0
[/CIF]
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