The material described by Li4MnF8 crystallizes in the tetragonal I4/mmm space group. 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 six equivalent Li(1)F6 octahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. Mn(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form MnF6 octahedra that share edges with eight equivalent Li(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to four equivalent Li(1) atoms. In the second F site, F(2) is bonded to four equivalent Li(1) and one Mn(1) atom to form corner-sharing FLi4Mn square pyramids. In the third F site, F(3) is bonded in a T-shaped geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_Li4MnF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   5.951
_cell_length_c   5.951
_cell_angle_alpha   122.611
_cell_angle_beta   122.611
_cell_angle_gamma   85.534
_symmetry_Int_Tables_number   1
_cell_volume   142.653
_cell_formula_units_Z   1
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  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  F  F5  1  0.750  0.250  0.500  1.0
  F  F6  1  0.216  0.216  0.000  1.0
  F  F7  1  0.774  0.226  0.000  1.0
  F  F8  1  0.226  0.226  0.451  1.0
  F  F9  1  0.774  0.774  0.549  1.0
  F  F10  1  0.226  0.774  0.000  1.0
  F  F11  1  0.784  0.784  0.000  1.0
  F  F12  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by Li4MnF8 crystallizes in the tetragonal I4/mmm space group. 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 six equivalent Li(1)F6 octahedra, edges with two equivalent Mn(1)F6 octahedra, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 0-17°. Mn(1) is bonded to two equivalent F(2) and four equivalent F(3) atoms to form MnF6 octahedra that share edges with eight equivalent Li(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a square co-planar geometry to four equivalent Li(1) atoms. In the second F site, F(2) is bonded to four equivalent Li(1) and one Mn(1) atom to form corner-sharing FLi4Mn square pyramids. In the third F site, F(3) is bonded in a T-shaped geometry to two equivalent Li(1) and one Mn(1) atom. is represented by the CIF file [CIF]
data_Li4MnF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.951
_cell_length_b   5.951
_cell_length_c   5.951
_cell_angle_alpha   122.611
_cell_angle_beta   122.611
_cell_angle_gamma   85.534
_symmetry_Int_Tables_number   1
_cell_volume   142.653
_cell_formula_units_Z   1
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  0.000  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.000  0.000  1.0
  F  F5  1  0.750  0.250  0.500  1.0
  F  F6  1  0.216  0.216  0.000  1.0
  F  F7  1  0.774  0.226  0.000  1.0
  F  F8  1  0.226  0.226  0.451  1.0
  F  F9  1  0.774  0.774  0.549  1.0
  F  F10  1  0.226  0.774  0.000  1.0
  F  F11  1  0.784  0.784  0.000  1.0
  F  F12  1  0.250  0.750  0.500  1.0
[/CIF]
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