The structure described by Li5MnF8 crystallizes in the orthorhombic Immm 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 six equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)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 6-12°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share edges with two equivalent Mn(1)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. Mn(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form MnF6 octahedra that share edges with two equivalent Li(2)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2) and four equivalent Li(1) atoms to form FLi5 square pyramids that share corners with five equivalent F(1)Li5 square pyramids and edges with four equivalent F(3)Li4Mn square pyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the third F site, F(3) is bonded to four equivalent Li(1) and one Mn(1) atom to form FLi4Mn square pyramids that share corners with five equivalent F(3)Li4Mn square pyramids and edges with four equivalent F(1)Li5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5MnF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.037
_cell_length_b   6.037
_cell_length_c   6.037
_cell_angle_alpha   123.494
_cell_angle_beta   122.199
_cell_angle_gamma   85.140
_symmetry_Int_Tables_number   1
_cell_volume   148.311
_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  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  0.000  0.500  1.0
  Li  Li4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.726  0.226  0.500  1.0
  F  F7  1  0.233  0.227  0.460  1.0
  F  F8  1  0.761  0.761  0.000  1.0
  F  F9  1  0.233  0.773  0.006  1.0
  F  F10  1  0.767  0.227  0.994  1.0
  F  F11  1  0.239  0.239  0.000  1.0
  F  F12  1  0.767  0.773  0.540  1.0
  F  F13  1  0.274  0.774  0.500  1.0
[/CIF]
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The structure described by Li5MnF8 crystallizes in the orthorhombic Immm 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 six equivalent Li(1)F6 octahedra, edges with two equivalent Li(2)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 6-12°. In the second Li site, Li(2) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share edges with two equivalent Mn(1)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. Mn(1) is bonded to two equivalent F(3) and four equivalent F(2) atoms to form MnF6 octahedra that share edges with two equivalent Li(2)F6 octahedra and edges with eight equivalent Li(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2) and four equivalent Li(1) atoms to form FLi5 square pyramids that share corners with five equivalent F(1)Li5 square pyramids and edges with four equivalent F(3)Li4Mn square pyramids. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(2), two equivalent Li(1), and one Mn(1) atom. In the third F site, F(3) is bonded to four equivalent Li(1) and one Mn(1) atom to form FLi4Mn square pyramids that share corners with five equivalent F(3)Li4Mn square pyramids and edges with four equivalent F(1)Li5 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5MnF8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.037
_cell_length_b   6.037
_cell_length_c   6.037
_cell_angle_alpha   123.494
_cell_angle_beta   122.199
_cell_angle_gamma   85.140
_symmetry_Int_Tables_number   1
_cell_volume   148.311
_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  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  0.000  0.500  1.0
  Li  Li4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.000  0.000  0.000  1.0
  F  F6  1  0.726  0.226  0.500  1.0
  F  F7  1  0.233  0.227  0.460  1.0
  F  F8  1  0.761  0.761  0.000  1.0
  F  F9  1  0.233  0.773  0.006  1.0
  F  F10  1  0.767  0.227  0.994  1.0
  F  F11  1  0.239  0.239  0.000  1.0
  F  F12  1  0.767  0.773  0.540  1.0
  F  F13  1  0.274  0.774  0.500  1.0
[/CIF]
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