The material structure described by Li2Mn3F8 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra, and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Li site, Li(2) is bonded to one F(3) and three equivalent F(2) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)F6 octahedra and corners with nine equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. Mn(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form MnF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, and edges with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal pyramidal geometry to one Li(2) and three equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li2Mn3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.442
_cell_length_b   6.442
_cell_length_c   9.339
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   335.611
_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  0.333  0.667  0.544  1.0
  Li  Li1  1  0.333  0.667  0.915  1.0
  Li  Li2  1  0.667  0.333  0.044  1.0
  Li  Li3  1  0.667  0.333  0.415  1.0
  Mn  Mn4  1  0.165  0.835  0.247  1.0
  Mn  Mn5  1  0.165  0.330  0.247  1.0
  Mn  Mn6  1  0.330  0.165  0.747  1.0
  Mn  Mn7  1  0.670  0.835  0.247  1.0
  Mn  Mn8  1  0.835  0.670  0.747  1.0
  Mn  Mn9  1  0.835  0.165  0.747  1.0
  F  F10  1  0.171  0.829  0.641  1.0
  F  F11  1  0.026  0.513  0.375  1.0
  F  F12  1  0.333  0.667  0.124  1.0
  F  F13  1  0.000  0.000  0.362  1.0
  F  F14  1  0.000  0.000  0.862  1.0
  F  F15  1  0.171  0.343  0.641  1.0
  F  F16  1  0.487  0.974  0.375  1.0
  F  F17  1  0.487  0.513  0.375  1.0
  F  F18  1  0.657  0.829  0.641  1.0
  F  F19  1  0.343  0.171  0.141  1.0
  F  F20  1  0.513  0.487  0.875  1.0
  F  F21  1  0.513  0.026  0.875  1.0
  F  F22  1  0.829  0.657  0.141  1.0
  F  F23  1  0.667  0.333  0.624  1.0
  F  F24  1  0.974  0.487  0.875  1.0
  F  F25  1  0.829  0.171  0.141  1.0
[/CIF]
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The material structure described by Li2Mn3F8 crystallizes in the hexagonal P6_3mc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent F(1) and three equivalent F(2) atoms to form distorted LiF6 octahedra that share corners with six equivalent Mn(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra, and edges with three equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Li site, Li(2) is bonded to one F(3) and three equivalent F(2) atoms to form LiF4 tetrahedra that share corners with three equivalent Li(1)F6 octahedra and corners with nine equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 53-63°. Mn(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form MnF6 octahedra that share corners with two equivalent Li(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  an edgeedge with one Li(1)F6 octahedra, and edges with four equivalent Mn(1)F6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Mn(1) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), and two equivalent Mn(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal pyramidal geometry to one Li(2) and three equivalent Mn(1) atoms. In the fourth F site, F(4) is bonded in a distorted T-shaped geometry to three equivalent Mn(1) atoms. is represented by the CIF file [CIF]
data_Li2Mn3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.442
_cell_length_b   6.442
_cell_length_c   9.339
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   335.611
_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  0.333  0.667  0.544  1.0
  Li  Li1  1  0.333  0.667  0.915  1.0
  Li  Li2  1  0.667  0.333  0.044  1.0
  Li  Li3  1  0.667  0.333  0.415  1.0
  Mn  Mn4  1  0.165  0.835  0.247  1.0
  Mn  Mn5  1  0.165  0.330  0.247  1.0
  Mn  Mn6  1  0.330  0.165  0.747  1.0
  Mn  Mn7  1  0.670  0.835  0.247  1.0
  Mn  Mn8  1  0.835  0.670  0.747  1.0
  Mn  Mn9  1  0.835  0.165  0.747  1.0
  F  F10  1  0.171  0.829  0.641  1.0
  F  F11  1  0.026  0.513  0.375  1.0
  F  F12  1  0.333  0.667  0.124  1.0
  F  F13  1  0.000  0.000  0.362  1.0
  F  F14  1  0.000  0.000  0.862  1.0
  F  F15  1  0.171  0.343  0.641  1.0
  F  F16  1  0.487  0.974  0.375  1.0
  F  F17  1  0.487  0.513  0.375  1.0
  F  F18  1  0.657  0.829  0.641  1.0
  F  F19  1  0.343  0.171  0.141  1.0
  F  F20  1  0.513  0.487  0.875  1.0
  F  F21  1  0.513  0.026  0.875  1.0
  F  F22  1  0.829  0.657  0.141  1.0
  F  F23  1  0.667  0.333  0.624  1.0
  F  F24  1  0.974  0.487  0.875  1.0
  F  F25  1  0.829  0.171  0.141  1.0
[/CIF]
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