The compound described by Li4MnF6 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with six equivalent Li(2)F6 octahedra, edges with two equivalent Mn(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Mn(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, edges with three equivalent Li(2)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form MnF6 octahedra that share corners with twelve equivalent Li(2)F6 octahedra and edges with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Mn site, Mn(2) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra and edges with six equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FLi4Mn trigonal bipyramids. In the second F site, F(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FLi4Mn trigonal bipyramids. In the third F site, F(3) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FLi4Mn square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.836
_cell_length_b   8.836
_cell_length_c   4.949
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   334.606
_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  0.314  0.000  0.500  1.0
  Li  Li1  1  0.351  0.000  0.000  1.0
  Li  Li2  1  0.314  0.314  0.500  1.0
  Li  Li3  1  0.649  0.000  0.000  1.0
  Li  Li4  1  0.686  0.000  0.500  1.0
  Li  Li5  1  0.351  0.351  0.000  1.0
  Li  Li6  1  0.649  0.649  0.000  1.0
  Li  Li7  1  0.000  0.314  0.500  1.0
  Li  Li8  1  0.000  0.351  0.000  1.0
  Li  Li9  1  0.686  0.686  0.500  1.0
  Li  Li10  1  0.000  0.649  0.000  1.0
  Li  Li11  1  0.000  0.686  0.500  1.0
  Mn  Mn12  1  0.333  0.667  0.492  1.0
  Mn  Mn13  1  0.667  0.333  0.508  1.0
  Mn  Mn14  1  0.000  0.000  0.000  1.0
  F  F15  1  0.119  0.239  0.229  1.0
  F  F16  1  0.213  0.427  0.725  1.0
  F  F17  1  0.095  0.547  0.259  1.0
  F  F18  1  0.453  0.547  0.259  1.0
  F  F19  1  0.213  0.787  0.725  1.0
  F  F20  1  0.119  0.880  0.229  1.0
  F  F21  1  0.239  0.119  0.771  1.0
  F  F22  1  0.573  0.787  0.725  1.0
  F  F23  1  0.453  0.905  0.259  1.0
  F  F24  1  0.761  0.880  0.229  1.0
  F  F25  1  0.427  0.213  0.275  1.0
  F  F26  1  0.547  0.095  0.741  1.0
  F  F27  1  0.547  0.453  0.741  1.0
  F  F28  1  0.787  0.213  0.275  1.0
  F  F29  1  0.880  0.119  0.771  1.0
  F  F30  1  0.787  0.573  0.275  1.0
  F  F31  1  0.905  0.453  0.741  1.0
  F  F32  1  0.880  0.761  0.771  1.0
[/CIF]
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The compound described by Li4MnF6 crystallizes in the trigonal P-3m1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with two equivalent Mn(2)F6 octahedra, corners with six equivalent Li(2)F6 octahedra, edges with two equivalent Mn(1)F6 octahedra, edges with three equivalent Li(1)F6 octahedra, and faces with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Mn(1)F6 octahedra, corners with six equivalent Li(1)F6 octahedra,  an edgeedge with one Mn(2)F6 octahedra, edges with three equivalent Li(2)F6 octahedra, and faces with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-55°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to three equivalent F(2) and three equivalent F(3) atoms to form MnF6 octahedra that share corners with twelve equivalent Li(2)F6 octahedra and edges with six equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. In the second Mn site, Mn(2) is bonded to six equivalent F(1) atoms to form MnF6 octahedra that share corners with twelve equivalent Li(1)F6 octahedra and edges with six equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(2) atom to form a mixture of distorted corner and edge-sharing FLi4Mn trigonal bipyramids. In the second F site, F(2) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FLi4Mn trigonal bipyramids. In the third F site, F(3) is bonded to two equivalent Li(1), two equivalent Li(2), and one Mn(1) atom to form a mixture of distorted corner and edge-sharing FLi4Mn square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MnF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.836
_cell_length_b   8.836
_cell_length_c   4.949
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   334.606
_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  0.314  0.000  0.500  1.0
  Li  Li1  1  0.351  0.000  0.000  1.0
  Li  Li2  1  0.314  0.314  0.500  1.0
  Li  Li3  1  0.649  0.000  0.000  1.0
  Li  Li4  1  0.686  0.000  0.500  1.0
  Li  Li5  1  0.351  0.351  0.000  1.0
  Li  Li6  1  0.649  0.649  0.000  1.0
  Li  Li7  1  0.000  0.314  0.500  1.0
  Li  Li8  1  0.000  0.351  0.000  1.0
  Li  Li9  1  0.686  0.686  0.500  1.0
  Li  Li10  1  0.000  0.649  0.000  1.0
  Li  Li11  1  0.000  0.686  0.500  1.0
  Mn  Mn12  1  0.333  0.667  0.492  1.0
  Mn  Mn13  1  0.667  0.333  0.508  1.0
  Mn  Mn14  1  0.000  0.000  0.000  1.0
  F  F15  1  0.119  0.239  0.229  1.0
  F  F16  1  0.213  0.427  0.725  1.0
  F  F17  1  0.095  0.547  0.259  1.0
  F  F18  1  0.453  0.547  0.259  1.0
  F  F19  1  0.213  0.787  0.725  1.0
  F  F20  1  0.119  0.880  0.229  1.0
  F  F21  1  0.239  0.119  0.771  1.0
  F  F22  1  0.573  0.787  0.725  1.0
  F  F23  1  0.453  0.905  0.259  1.0
  F  F24  1  0.761  0.880  0.229  1.0
  F  F25  1  0.427  0.213  0.275  1.0
  F  F26  1  0.547  0.095  0.741  1.0
  F  F27  1  0.547  0.453  0.741  1.0
  F  F28  1  0.787  0.213  0.275  1.0
  F  F29  1  0.880  0.119  0.771  1.0
  F  F30  1  0.787  0.573  0.275  1.0
  F  F31  1  0.905  0.453  0.741  1.0
  F  F32  1  0.880  0.761  0.771  1.0
[/CIF]
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