The crystal structure described by Li2Fe3F8 crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) 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 37-70°. 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(1) and four equivalent F(2) 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 to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li2Fe3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   6.212
_cell_length_c   9.783
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   326.103
_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  0.985  0.500  0.692  1.0
  Li  Li1  1  0.515  0.000  0.192  1.0
  Li  Li2  1  0.485  0.000  0.808  1.0
  Li  Li3  1  0.015  0.500  0.308  1.0
  Fe  Fe4  1  0.000  0.768  0.000  1.0
  Fe  Fe5  1  0.000  0.232  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  Fe  Fe8  1  0.500  0.732  0.500  1.0
  Fe  Fe9  1  0.500  0.268  0.500  1.0
  F  F10  1  0.152  0.500  0.116  1.0
  F  F11  1  0.179  0.758  0.390  1.0
  F  F12  1  0.179  0.242  0.390  1.0
  F  F13  1  0.169  0.000  0.122  1.0
  F  F14  1  0.331  0.500  0.622  1.0
  F  F15  1  0.321  0.742  0.890  1.0
  F  F16  1  0.321  0.258  0.890  1.0
  F  F17  1  0.348  0.000  0.616  1.0
  F  F18  1  0.652  0.000  0.384  1.0
  F  F19  1  0.679  0.742  0.110  1.0
  F  F20  1  0.679  0.258  0.110  1.0
  F  F21  1  0.669  0.500  0.378  1.0
  F  F22  1  0.831  0.000  0.878  1.0
  F  F23  1  0.821  0.758  0.610  1.0
  F  F24  1  0.821  0.242  0.610  1.0
  F  F25  1  0.848  0.500  0.884  1.0
[/CIF]
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The crystal structure described by Li2Fe3F8 crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) 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 37-70°. 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(1) and four equivalent F(2) 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 to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_Li2Fe3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.366
_cell_length_b   6.212
_cell_length_c   9.783
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   326.103
_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  0.985  0.500  0.692  1.0
  Li  Li1  1  0.515  0.000  0.192  1.0
  Li  Li2  1  0.485  0.000  0.808  1.0
  Li  Li3  1  0.015  0.500  0.308  1.0
  Fe  Fe4  1  0.000  0.768  0.000  1.0
  Fe  Fe5  1  0.000  0.232  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.000  1.0
  Fe  Fe8  1  0.500  0.732  0.500  1.0
  Fe  Fe9  1  0.500  0.268  0.500  1.0
  F  F10  1  0.152  0.500  0.116  1.0
  F  F11  1  0.179  0.758  0.390  1.0
  F  F12  1  0.179  0.242  0.390  1.0
  F  F13  1  0.169  0.000  0.122  1.0
  F  F14  1  0.331  0.500  0.622  1.0
  F  F15  1  0.321  0.742  0.890  1.0
  F  F16  1  0.321  0.258  0.890  1.0
  F  F17  1  0.348  0.000  0.616  1.0
  F  F18  1  0.652  0.000  0.384  1.0
  F  F19  1  0.679  0.742  0.110  1.0
  F  F20  1  0.679  0.258  0.110  1.0
  F  F21  1  0.669  0.500  0.378  1.0
  F  F22  1  0.831  0.000  0.878  1.0
  F  F23  1  0.821  0.758  0.610  1.0
  F  F24  1  0.821  0.242  0.610  1.0
  F  F25  1  0.848  0.500  0.884  1.0
[/CIF]
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