The compound described by LiMn2F6 is Rutile-derived structured and crystallizes in the trigonal P321 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and edges with three equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Mn(2)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. 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 four equivalent Li(1)F6 octahedra, corners with six equivalent Mn(2)F6 octahedra, and  an edgeedge with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. 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 two equivalent Li(2)F6 octahedra, corners with six equivalent Mn(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), 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 Crystallographic Information File (CIF) [CIF]
data_LiMn2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.624
_cell_length_b   8.622
_cell_length_c   4.623
_cell_angle_alpha   90.002
_cell_angle_beta   90.004
_cell_angle_gamma   119.991
_symmetry_Int_Tables_number   1
_cell_volume   297.719
_cell_formula_units_Z   3
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  0.333  0.667  0.505  1.0
  Li  Li1  1  1.000  1.000  1.000  1.0
  Li  Li2  1  0.667  0.333  0.495  1.0
  Mn  Mn3  1  0.000  0.651  0.000  1.0
  Mn  Mn4  1  0.000  0.316  0.500  1.0
  Mn  Mn5  1  0.349  0.349  0.000  1.0
  Mn  Mn6  1  0.316  0.000  0.500  1.0
  Mn  Mn7  1  0.684  0.684  0.500  1.0
  Mn  Mn8  1  0.651  0.000  1.000  1.0
  F  F9  1  0.106  0.879  0.771  1.0
  F  F10  1  0.218  0.778  0.277  1.0
  F  F11  1  0.107  0.544  0.745  1.0
  F  F12  1  0.437  0.893  0.745  1.0
  F  F13  1  0.121  0.227  0.771  1.0
  F  F14  1  0.222  0.439  0.277  1.0
  F  F15  1  0.561  0.782  0.277  1.0
  F  F16  1  0.227  0.121  0.229  1.0
  F  F17  1  0.456  0.563  0.745  1.0
  F  F18  1  0.440  0.222  0.723  1.0
  F  F19  1  0.773  0.894  0.771  1.0
  F  F20  1  0.564  0.457  0.255  1.0
  F  F21  1  0.544  0.107  0.255  1.0
  F  F22  1  0.894  0.773  0.229  1.0
  F  F23  1  0.782  0.561  0.723  1.0
  F  F24  1  0.778  0.218  0.723  1.0
  F  F25  1  0.893  0.437  0.255  1.0
  F  F26  1  0.879  0.106  0.229  1.0
[/CIF]
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The compound described by LiMn2F6 is Rutile-derived structured and crystallizes in the trigonal P321 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra and edges with three equivalent Mn(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 51-53°. In the second Li site, Li(2) is bonded to six equivalent F(1) atoms to form LiF6 octahedra that share corners with six equivalent Mn(2)F6 octahedra and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. 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 four equivalent Li(1)F6 octahedra, corners with six equivalent Mn(2)F6 octahedra, and  an edgeedge with one Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-53°. 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 two equivalent Li(2)F6 octahedra, corners with six equivalent Mn(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-54°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2), 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 Crystallographic Information File (CIF) [CIF]
data_LiMn2F6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.624
_cell_length_b   8.622
_cell_length_c   4.623
_cell_angle_alpha   90.002
_cell_angle_beta   90.004
_cell_angle_gamma   119.991
_symmetry_Int_Tables_number   1
_cell_volume   297.719
_cell_formula_units_Z   3
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  0.333  0.667  0.505  1.0
  Li  Li1  1  1.000  1.000  1.000  1.0
  Li  Li2  1  0.667  0.333  0.495  1.0
  Mn  Mn3  1  0.000  0.651  0.000  1.0
  Mn  Mn4  1  0.000  0.316  0.500  1.0
  Mn  Mn5  1  0.349  0.349  0.000  1.0
  Mn  Mn6  1  0.316  0.000  0.500  1.0
  Mn  Mn7  1  0.684  0.684  0.500  1.0
  Mn  Mn8  1  0.651  0.000  1.000  1.0
  F  F9  1  0.106  0.879  0.771  1.0
  F  F10  1  0.218  0.778  0.277  1.0
  F  F11  1  0.107  0.544  0.745  1.0
  F  F12  1  0.437  0.893  0.745  1.0
  F  F13  1  0.121  0.227  0.771  1.0
  F  F14  1  0.222  0.439  0.277  1.0
  F  F15  1  0.561  0.782  0.277  1.0
  F  F16  1  0.227  0.121  0.229  1.0
  F  F17  1  0.456  0.563  0.745  1.0
  F  F18  1  0.440  0.222  0.723  1.0
  F  F19  1  0.773  0.894  0.771  1.0
  F  F20  1  0.564  0.457  0.255  1.0
  F  F21  1  0.544  0.107  0.255  1.0
  F  F22  1  0.894  0.773  0.229  1.0
  F  F23  1  0.782  0.561  0.723  1.0
  F  F24  1  0.778  0.218  0.723  1.0
  F  F25  1  0.893  0.437  0.255  1.0
  F  F26  1  0.879  0.106  0.229  1.0
[/CIF]
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