The crystal structure described by LiFe2F5 crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with four equivalent Fe(1)F6 octahedra and corners with four equivalent Fe(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-65°. 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(4) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Fe(2)F5 trigonal bipyramids, and edges with two equivalent Fe(1)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), two equivalent F(3), and two equivalent F(4) atoms to form distorted FeF5 trigonal bipyramids that share corners with four equivalent Fe(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Fe(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.884
_cell_length_b   8.855
_cell_length_c   8.858
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   461.517
_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  0.000  0.234  0.229  1.0
  Li  Li1  1  0.500  0.734  0.271  1.0
  Li  Li2  1  0.500  0.266  0.729  1.0
  Li  Li3  1  0.000  0.766  0.771  1.0
  Fe  Fe4  1  0.713  0.000  0.000  1.0
  Fe  Fe5  1  0.287  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.633  0.129  1.0
  Fe  Fe7  1  0.500  0.133  0.371  1.0
  Fe  Fe8  1  0.787  0.500  0.500  1.0
  Fe  Fe9  1  0.213  0.500  0.500  1.0
  Fe  Fe10  1  0.500  0.867  0.629  1.0
  Fe  Fe11  1  0.000  0.367  0.871  1.0
  F  F12  1  0.000  0.863  0.073  1.0
  F  F13  1  0.500  0.831  0.081  1.0
  F  F14  1  0.000  0.394  0.096  1.0
  F  F15  1  0.741  0.112  0.208  1.0
  F  F16  1  0.259  0.112  0.208  1.0
  F  F17  1  0.759  0.612  0.292  1.0
  F  F18  1  0.241  0.612  0.292  1.0
  F  F19  1  0.500  0.894  0.404  1.0
  F  F20  1  0.000  0.331  0.419  1.0
  F  F21  1  0.500  0.363  0.427  1.0
  F  F22  1  0.500  0.637  0.573  1.0
  F  F23  1  0.000  0.669  0.581  1.0
  F  F24  1  0.500  0.106  0.596  1.0
  F  F25  1  0.759  0.388  0.708  1.0
  F  F26  1  0.241  0.388  0.708  1.0
  F  F27  1  0.741  0.888  0.792  1.0
  F  F28  1  0.259  0.888  0.792  1.0
  F  F29  1  0.000  0.606  0.904  1.0
  F  F30  1  0.500  0.169  0.919  1.0
  F  F31  1  0.000  0.137  0.927  1.0
[/CIF]
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The crystal structure described by LiFe2F5 crystallizes in the orthorhombic Pnnm space group. Li(1) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 tetrahedra that share corners with four equivalent Fe(1)F6 octahedra and corners with four equivalent Fe(2)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 51-65°. 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(4) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Fe(2)F5 trigonal bipyramids, and edges with two equivalent Fe(1)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), two equivalent F(3), and two equivalent F(4) atoms to form distorted FeF5 trigonal bipyramids that share corners with four equivalent Fe(1)F6 octahedra, corners with four equivalent Li(1)F4 tetrahedra, and  an edgeedge with one Fe(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Fe(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(2) atoms. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. is represented by the CIF file [CIF]
data_LiFe2F5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.884
_cell_length_b   8.855
_cell_length_c   8.858
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   461.517
_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  0.000  0.234  0.229  1.0
  Li  Li1  1  0.500  0.734  0.271  1.0
  Li  Li2  1  0.500  0.266  0.729  1.0
  Li  Li3  1  0.000  0.766  0.771  1.0
  Fe  Fe4  1  0.713  0.000  0.000  1.0
  Fe  Fe5  1  0.287  0.000  0.000  1.0
  Fe  Fe6  1  0.000  0.633  0.129  1.0
  Fe  Fe7  1  0.500  0.133  0.371  1.0
  Fe  Fe8  1  0.787  0.500  0.500  1.0
  Fe  Fe9  1  0.213  0.500  0.500  1.0
  Fe  Fe10  1  0.500  0.867  0.629  1.0
  Fe  Fe11  1  0.000  0.367  0.871  1.0
  F  F12  1  0.000  0.863  0.073  1.0
  F  F13  1  0.500  0.831  0.081  1.0
  F  F14  1  0.000  0.394  0.096  1.0
  F  F15  1  0.741  0.112  0.208  1.0
  F  F16  1  0.259  0.112  0.208  1.0
  F  F17  1  0.759  0.612  0.292  1.0
  F  F18  1  0.241  0.612  0.292  1.0
  F  F19  1  0.500  0.894  0.404  1.0
  F  F20  1  0.000  0.331  0.419  1.0
  F  F21  1  0.500  0.363  0.427  1.0
  F  F22  1  0.500  0.637  0.573  1.0
  F  F23  1  0.000  0.669  0.581  1.0
  F  F24  1  0.500  0.106  0.596  1.0
  F  F25  1  0.759  0.388  0.708  1.0
  F  F26  1  0.241  0.388  0.708  1.0
  F  F27  1  0.741  0.888  0.792  1.0
  F  F28  1  0.259  0.888  0.792  1.0
  F  F29  1  0.000  0.606  0.904  1.0
  F  F30  1  0.500  0.169  0.919  1.0
  F  F31  1  0.000  0.137  0.927  1.0
[/CIF]
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