The crystal structure described by LiFe2F5 crystallizes in the orthorhombic Pnma 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 four equivalent Fe(1)F6 octahedra and corners with three equivalent Fe(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Fe(2)F4 tetrahedra, and edges with two equivalent Fe(1)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(4), and two equivalent F(2) atoms to form FeF4 tetrahedra that share corners with four equivalent Fe(1)F6 octahedra and corners with three equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(2) atom. 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 trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.392
_cell_length_b   8.366
_cell_length_c   6.475
_cell_angle_alpha   89.985
_cell_angle_beta   89.996
_cell_angle_gamma   89.959
_symmetry_Int_Tables_number   1
_cell_volume   454.582
_cell_formula_units_Z   4
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  0.171  0.321  0.750  1.0
  Li  Li1  1  0.329  0.821  0.750  1.0
  Li  Li2  1  0.671  0.179  0.250  1.0
  Li  Li3  1  0.829  0.679  0.250  1.0
  Fe  Fe4  1  1.000  0.000  1.000  1.0
  Fe  Fe5  1  0.000  1.000  0.500  1.0
  Fe  Fe6  1  0.120  0.350  0.250  1.0
  Fe  Fe7  1  0.380  0.850  0.250  1.0
  Fe  Fe8  1  0.500  0.500  1.000  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  Fe  Fe10  1  0.620  0.150  0.750  1.0
  Fe  Fe11  1  0.880  0.650  0.750  1.0
  F  F12  1  0.049  0.502  0.750  1.0
  F  F13  1  0.131  0.208  0.997  1.0
  F  F14  1  0.131  0.208  0.503  1.0
  F  F15  1  0.119  0.898  0.750  1.0
  F  F16  1  0.145  0.910  0.250  1.0
  F  F17  1  0.355  0.410  0.250  1.0
  F  F18  1  0.381  0.398  0.750  1.0
  F  F19  1  0.369  0.708  0.503  1.0
  F  F20  1  0.369  0.708  0.997  1.0
  F  F21  1  0.451  0.002  0.750  1.0
  F  F22  1  0.549  0.998  0.250  1.0
  F  F23  1  0.631  0.292  0.003  1.0
  F  F24  1  0.631  0.292  0.497  1.0
  F  F25  1  0.619  0.602  0.250  1.0
  F  F26  1  0.645  0.590  0.750  1.0
  F  F27  1  0.855  0.090  0.750  1.0
  F  F28  1  0.881  0.102  0.250  1.0
  F  F29  1  0.869  0.792  0.003  1.0
  F  F30  1  0.869  0.792  0.497  1.0
  F  F31  1  0.951  0.498  0.250  1.0
[/CIF]
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The crystal structure described by LiFe2F5 crystallizes in the orthorhombic Pnma 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 four equivalent Fe(1)F6 octahedra and corners with three equivalent Fe(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-58°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Fe(2)F4 tetrahedra, and edges with two equivalent Fe(1)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(4), and two equivalent F(2) atoms to form FeF4 tetrahedra that share corners with four equivalent Fe(1)F6 octahedra and corners with three equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 51-62°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(2) atom. 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 trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded in a distorted trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.392
_cell_length_b   8.366
_cell_length_c   6.475
_cell_angle_alpha   89.985
_cell_angle_beta   89.996
_cell_angle_gamma   89.959
_symmetry_Int_Tables_number   1
_cell_volume   454.582
_cell_formula_units_Z   4
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  0.171  0.321  0.750  1.0
  Li  Li1  1  0.329  0.821  0.750  1.0
  Li  Li2  1  0.671  0.179  0.250  1.0
  Li  Li3  1  0.829  0.679  0.250  1.0
  Fe  Fe4  1  1.000  0.000  1.000  1.0
  Fe  Fe5  1  0.000  1.000  0.500  1.0
  Fe  Fe6  1  0.120  0.350  0.250  1.0
  Fe  Fe7  1  0.380  0.850  0.250  1.0
  Fe  Fe8  1  0.500  0.500  1.000  1.0
  Fe  Fe9  1  0.500  0.500  0.500  1.0
  Fe  Fe10  1  0.620  0.150  0.750  1.0
  Fe  Fe11  1  0.880  0.650  0.750  1.0
  F  F12  1  0.049  0.502  0.750  1.0
  F  F13  1  0.131  0.208  0.997  1.0
  F  F14  1  0.131  0.208  0.503  1.0
  F  F15  1  0.119  0.898  0.750  1.0
  F  F16  1  0.145  0.910  0.250  1.0
  F  F17  1  0.355  0.410  0.250  1.0
  F  F18  1  0.381  0.398  0.750  1.0
  F  F19  1  0.369  0.708  0.503  1.0
  F  F20  1  0.369  0.708  0.997  1.0
  F  F21  1  0.451  0.002  0.750  1.0
  F  F22  1  0.549  0.998  0.250  1.0
  F  F23  1  0.631  0.292  0.003  1.0
  F  F24  1  0.631  0.292  0.497  1.0
  F  F25  1  0.619  0.602  0.250  1.0
  F  F26  1  0.645  0.590  0.750  1.0
  F  F27  1  0.855  0.090  0.750  1.0
  F  F28  1  0.881  0.102  0.250  1.0
  F  F29  1  0.869  0.792  0.003  1.0
  F  F30  1  0.869  0.792  0.497  1.0
  F  F31  1  0.951  0.498  0.250  1.0
[/CIF]
.