The compound described by Li3Fe2F7 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. In the second Li site, Li(2) 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 two equivalent Fe(1)F6 octahedra and edges with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 61°. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form FeF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with three equivalent Fe(1)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing FLi2Fe2 trigonal pyramids. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fourth F site, F(4) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form corner-sharing FLi2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_Li3Fe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.935
_cell_length_b   5.935
_cell_length_c   10.337
_cell_angle_alpha   80.116
_cell_angle_beta   80.116
_cell_angle_gamma   51.208
_symmetry_Int_Tables_number   1
_cell_volume   278.604
_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  0.309  0.805  0.867  1.0
  Li  Li1  1  0.805  0.309  0.367  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Li  Li4  1  0.195  0.691  0.633  1.0
  Li  Li5  1  0.691  0.195  0.133  1.0
  Fe  Fe6  1  0.913  0.420  0.655  1.0
  Fe  Fe7  1  0.420  0.913  0.155  1.0
  Fe  Fe8  1  0.580  0.087  0.845  1.0
  Fe  Fe9  1  0.087  0.580  0.345  1.0
  F  F10  1  0.586  0.731  0.969  1.0
  F  F11  1  0.171  0.236  0.822  1.0
  F  F12  1  0.166  0.019  0.602  1.0
  F  F13  1  0.731  0.586  0.469  1.0
  F  F14  1  0.236  0.171  0.322  1.0
  F  F15  1  0.019  0.166  0.102  1.0
  F  F16  1  0.981  0.834  0.898  1.0
  F  F17  1  0.764  0.829  0.678  1.0
  F  F18  1  0.269  0.414  0.531  1.0
  F  F19  1  0.834  0.981  0.398  1.0
  F  F20  1  0.533  0.467  0.750  1.0
  F  F21  1  0.829  0.764  0.178  1.0
  F  F22  1  0.414  0.269  0.031  1.0
  F  F23  1  0.467  0.533  0.250  1.0
[/CIF]
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The compound described by Li3Fe2F7 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted rectangular see-saw-like geometry to one F(1), one F(2), one F(3), and one F(4) atom. In the second Li site, Li(2) 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 two equivalent Fe(1)F6 octahedra and edges with four equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 61°. Fe(1) is bonded to one F(3), one F(4), two equivalent F(1), and two equivalent F(2) atoms to form FeF6 octahedra that share  a cornercorner with one Li(2)F6 octahedra, corners with three equivalent Fe(1)F6 octahedra,  an edgeedge with one Fe(1)F6 octahedra, and edges with two equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-61°. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLi2Fe2 trigonal pyramids. In the second F site, F(2) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form a mixture of corner and edge-sharing FLi2Fe2 trigonal pyramids. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the fourth F site, F(4) is bonded to two equivalent Li(1) and two equivalent Fe(1) atoms to form corner-sharing FLi2Fe2 tetrahedra. is represented by the CIF card [CIF]
data_Li3Fe2F7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.935
_cell_length_b   5.935
_cell_length_c   10.337
_cell_angle_alpha   80.116
_cell_angle_beta   80.116
_cell_angle_gamma   51.208
_symmetry_Int_Tables_number   1
_cell_volume   278.604
_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  0.309  0.805  0.867  1.0
  Li  Li1  1  0.805  0.309  0.367  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.000  0.500  0.000  1.0
  Li  Li4  1  0.195  0.691  0.633  1.0
  Li  Li5  1  0.691  0.195  0.133  1.0
  Fe  Fe6  1  0.913  0.420  0.655  1.0
  Fe  Fe7  1  0.420  0.913  0.155  1.0
  Fe  Fe8  1  0.580  0.087  0.845  1.0
  Fe  Fe9  1  0.087  0.580  0.345  1.0
  F  F10  1  0.586  0.731  0.969  1.0
  F  F11  1  0.171  0.236  0.822  1.0
  F  F12  1  0.166  0.019  0.602  1.0
  F  F13  1  0.731  0.586  0.469  1.0
  F  F14  1  0.236  0.171  0.322  1.0
  F  F15  1  0.019  0.166  0.102  1.0
  F  F16  1  0.981  0.834  0.898  1.0
  F  F17  1  0.764  0.829  0.678  1.0
  F  F18  1  0.269  0.414  0.531  1.0
  F  F19  1  0.834  0.981  0.398  1.0
  F  F20  1  0.533  0.467  0.750  1.0
  F  F21  1  0.829  0.764  0.178  1.0
  F  F22  1  0.414  0.269  0.031  1.0
  F  F23  1  0.467  0.533  0.250  1.0
[/CIF]
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