The material described by Li2Fe3F8 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form LiF4 tetrahedra that share corners with three equivalent Fe(2)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra and edges with four equivalent Fe(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.788
_cell_length_b   6.788
_cell_length_c   8.634
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.050
_symmetry_Int_Tables_number   1
_cell_volume   329.606
_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  0.879  0.121  0.613  1.0
  Li  Li1  1  0.621  0.379  0.113  1.0
  Li  Li2  1  0.379  0.621  0.887  1.0
  Li  Li3  1  0.121  0.879  0.387  1.0
  Fe  Fe4  1  0.391  0.109  0.750  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.109  0.391  0.250  1.0
  Fe  Fe7  1  0.891  0.609  0.750  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.609  0.891  0.250  1.0
  F  F10  1  0.365  0.136  0.516  1.0
  F  F11  1  0.364  0.135  0.984  1.0
  F  F12  1  0.490  0.510  0.255  1.0
  F  F13  1  0.749  0.251  0.240  1.0
  F  F14  1  0.010  0.990  0.755  1.0
  F  F15  1  0.751  0.249  0.740  1.0
  F  F16  1  0.865  0.636  0.984  1.0
  F  F17  1  0.136  0.365  0.484  1.0
  F  F18  1  0.864  0.635  0.516  1.0
  F  F19  1  0.135  0.364  0.016  1.0
  F  F20  1  0.510  0.490  0.745  1.0
  F  F21  1  0.990  0.010  0.245  1.0
  F  F22  1  0.251  0.749  0.760  1.0
  F  F23  1  0.249  0.751  0.260  1.0
  F  F24  1  0.636  0.865  0.016  1.0
  F  F25  1  0.635  0.864  0.484  1.0
[/CIF]
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The material described by Li2Fe3F8 crystallizes in the orthorhombic Cmce space group. Li(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form LiF4 tetrahedra that share corners with three equivalent Fe(2)F6 octahedra and corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F4 tetrahedra and edges with four equivalent Fe(1)F6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the second F site, F(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Fe(2), and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.788
_cell_length_b   6.788
_cell_length_c   8.634
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   124.050
_symmetry_Int_Tables_number   1
_cell_volume   329.606
_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  0.879  0.121  0.613  1.0
  Li  Li1  1  0.621  0.379  0.113  1.0
  Li  Li2  1  0.379  0.621  0.887  1.0
  Li  Li3  1  0.121  0.879  0.387  1.0
  Fe  Fe4  1  0.391  0.109  0.750  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.109  0.391  0.250  1.0
  Fe  Fe7  1  0.891  0.609  0.750  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.609  0.891  0.250  1.0
  F  F10  1  0.365  0.136  0.516  1.0
  F  F11  1  0.364  0.135  0.984  1.0
  F  F12  1  0.490  0.510  0.255  1.0
  F  F13  1  0.749  0.251  0.240  1.0
  F  F14  1  0.010  0.990  0.755  1.0
  F  F15  1  0.751  0.249  0.740  1.0
  F  F16  1  0.865  0.636  0.984  1.0
  F  F17  1  0.136  0.365  0.484  1.0
  F  F18  1  0.864  0.635  0.516  1.0
  F  F19  1  0.135  0.364  0.016  1.0
  F  F20  1  0.510  0.490  0.745  1.0
  F  F21  1  0.990  0.010  0.245  1.0
  F  F22  1  0.251  0.749  0.760  1.0
  F  F23  1  0.249  0.751  0.260  1.0
  F  F24  1  0.636  0.865  0.016  1.0
  F  F25  1  0.635  0.864  0.484  1.0
[/CIF]
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