The structure described by Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), and two equivalent F(3) atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F5 trigonal bipyramid,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Li(1)F5 trigonal bipyramid, and  an edgeedge with one Fe(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 54-67°. In the second Li site, Li(2) is bonded to one F(5), one F(6), one F(7), and one F(8) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(2)F5 trigonal bipyramids and  an edgeedge with one Fe(1)F6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(2), one F(3), one F(5), one F(6), and two equivalent F(1) atoms to form distorted FeF6 octahedra that share corners with three equivalent Li(1)F5 trigonal bipyramids, corners with four equivalent Fe(2)F5 trigonal bipyramids,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Li(1)F5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), one F(5), one F(6), and one F(8) atom to form FeF5 trigonal bipyramids that share corners with four equivalent Fe(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  a cornercorner with one Li(1)F5 trigonal bipyramid, and  an edgeedge with one Li(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-53°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one F(8), two equivalent F(4), and two equivalent F(7) atoms. There are eight inequivalent F sites. In the first F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Fe(3) atoms. In the second F site, F(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the third F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(3) is bonded to two equivalent Li(1), one Fe(1), and one Fe(2) atom to form distorted edge-sharing FLi2Fe2 trigonal pyramids. In the sixth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(3) atoms. In the seventh F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the eighth F site, F(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.517
_cell_length_b   6.555
_cell_length_c   9.058
_cell_angle_alpha   83.655
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   679.600
_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  0.618  0.099  0.073  1.0
  Li  Li1  1  0.882  0.599  0.073  1.0
  Li  Li2  1  0.428  0.298  0.401  1.0
  Li  Li3  1  0.072  0.798  0.401  1.0
  Li  Li4  1  0.928  0.202  0.599  1.0
  Li  Li5  1  0.572  0.702  0.599  1.0
  Li  Li6  1  0.118  0.401  0.927  1.0
  Li  Li7  1  0.382  0.901  0.927  1.0
  Fe  Fe8  1  0.398  0.360  0.065  1.0
  Fe  Fe9  1  0.102  0.860  0.065  1.0
  Fe  Fe10  1  0.097  0.316  0.260  1.0
  Fe  Fe11  1  0.403  0.816  0.260  1.0
  Fe  Fe12  1  0.704  0.358  0.362  1.0
  Fe  Fe13  1  0.796  0.858  0.362  1.0
  Fe  Fe14  1  0.204  0.142  0.638  1.0
  Fe  Fe15  1  0.296  0.642  0.638  1.0
  Fe  Fe16  1  0.597  0.184  0.740  1.0
  Fe  Fe17  1  0.903  0.684  0.740  1.0
  Fe  Fe18  1  0.898  0.140  0.935  1.0
  Fe  Fe19  1  0.602  0.640  0.935  1.0
  F  F20  1  0.581  0.384  0.098  1.0
  F  F21  1  0.222  0.362  0.088  1.0
  F  F22  1  0.960  0.335  0.089  1.0
  F  F23  1  0.919  0.884  0.098  1.0
  F  F24  1  0.278  0.862  0.088  1.0
  F  F25  1  0.540  0.835  0.089  1.0
  F  F26  1  0.716  0.085  0.237  1.0
  F  F27  1  0.097  0.020  0.256  1.0
  F  F28  1  0.784  0.585  0.237  1.0
  F  F29  1  0.409  0.116  0.257  1.0
  F  F30  1  0.403  0.520  0.256  1.0
  F  F31  1  0.091  0.616  0.257  1.0
  F  F32  1  0.813  0.145  0.472  1.0
  F  F33  1  0.573  0.252  0.501  1.0
  F  F34  1  0.687  0.645  0.472  1.0
  F  F35  1  0.927  0.752  0.501  1.0
  F  F36  1  0.073  0.248  0.499  1.0
  F  F37  1  0.313  0.355  0.528  1.0
  F  F38  1  0.427  0.748  0.499  1.0
  F  F39  1  0.187  0.855  0.528  1.0
  F  F40  1  0.909  0.384  0.743  1.0
  F  F41  1  0.597  0.480  0.744  1.0
  F  F42  1  0.591  0.884  0.743  1.0
  F  F43  1  0.216  0.415  0.763  1.0
  F  F44  1  0.903  0.980  0.744  1.0
  F  F45  1  0.284  0.915  0.763  1.0
  F  F46  1  0.460  0.165  0.911  1.0
  F  F47  1  0.722  0.138  0.912  1.0
  F  F48  1  0.081  0.116  0.902  1.0
  F  F49  1  0.040  0.665  0.911  1.0
  F  F50  1  0.778  0.638  0.912  1.0
  F  F51  1  0.419  0.616  0.902  1.0
[/CIF]
.
The structure described by Li2Fe3F8 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(1), one F(2), one F(4), and two equivalent F(3) atoms to form distorted LiF5 trigonal bipyramids that share corners with three equivalent Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F5 trigonal bipyramid,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Li(1)F5 trigonal bipyramid, and  an edgeedge with one Fe(2)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 54-67°. In the second Li site, Li(2) is bonded to one F(5), one F(6), one F(7), and one F(8) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(2)F5 trigonal bipyramids and  an edgeedge with one Fe(1)F6 octahedra. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(2), one F(3), one F(5), one F(6), and two equivalent F(1) atoms to form distorted FeF6 octahedra that share corners with three equivalent Li(1)F5 trigonal bipyramids, corners with four equivalent Fe(2)F5 trigonal bipyramids,  an edgeedge with one Fe(1)F6 octahedra,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Li(1)F5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one F(2), one F(3), one F(5), one F(6), and one F(8) atom to form FeF5 trigonal bipyramids that share corners with four equivalent Fe(1)F6 octahedra, corners with three equivalent Li(2)F4 tetrahedra,  a cornercorner with one Li(1)F5 trigonal bipyramid, and  an edgeedge with one Li(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 41-53°. In the third Fe site, Fe(3) is bonded in a 5-coordinate geometry to one F(8), two equivalent F(4), and two equivalent F(7) atoms. There are eight inequivalent F sites. In the first F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Fe(3) atoms. In the second F site, F(8) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. In the third F site, F(1) is bonded in a distorted T-shaped geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(3) is bonded to two equivalent Li(1), one Fe(1), and one Fe(2) atom to form distorted edge-sharing FLi2Fe2 trigonal pyramids. In the sixth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(3) atoms. In the seventh F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the eighth F site, F(6) is bonded in a 3-coordinate geometry to one Li(2), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.517
_cell_length_b   6.555
_cell_length_c   9.058
_cell_angle_alpha   83.655
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   679.600
_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  0.618  0.099  0.073  1.0
  Li  Li1  1  0.882  0.599  0.073  1.0
  Li  Li2  1  0.428  0.298  0.401  1.0
  Li  Li3  1  0.072  0.798  0.401  1.0
  Li  Li4  1  0.928  0.202  0.599  1.0
  Li  Li5  1  0.572  0.702  0.599  1.0
  Li  Li6  1  0.118  0.401  0.927  1.0
  Li  Li7  1  0.382  0.901  0.927  1.0
  Fe  Fe8  1  0.398  0.360  0.065  1.0
  Fe  Fe9  1  0.102  0.860  0.065  1.0
  Fe  Fe10  1  0.097  0.316  0.260  1.0
  Fe  Fe11  1  0.403  0.816  0.260  1.0
  Fe  Fe12  1  0.704  0.358  0.362  1.0
  Fe  Fe13  1  0.796  0.858  0.362  1.0
  Fe  Fe14  1  0.204  0.142  0.638  1.0
  Fe  Fe15  1  0.296  0.642  0.638  1.0
  Fe  Fe16  1  0.597  0.184  0.740  1.0
  Fe  Fe17  1  0.903  0.684  0.740  1.0
  Fe  Fe18  1  0.898  0.140  0.935  1.0
  Fe  Fe19  1  0.602  0.640  0.935  1.0
  F  F20  1  0.581  0.384  0.098  1.0
  F  F21  1  0.222  0.362  0.088  1.0
  F  F22  1  0.960  0.335  0.089  1.0
  F  F23  1  0.919  0.884  0.098  1.0
  F  F24  1  0.278  0.862  0.088  1.0
  F  F25  1  0.540  0.835  0.089  1.0
  F  F26  1  0.716  0.085  0.237  1.0
  F  F27  1  0.097  0.020  0.256  1.0
  F  F28  1  0.784  0.585  0.237  1.0
  F  F29  1  0.409  0.116  0.257  1.0
  F  F30  1  0.403  0.520  0.256  1.0
  F  F31  1  0.091  0.616  0.257  1.0
  F  F32  1  0.813  0.145  0.472  1.0
  F  F33  1  0.573  0.252  0.501  1.0
  F  F34  1  0.687  0.645  0.472  1.0
  F  F35  1  0.927  0.752  0.501  1.0
  F  F36  1  0.073  0.248  0.499  1.0
  F  F37  1  0.313  0.355  0.528  1.0
  F  F38  1  0.427  0.748  0.499  1.0
  F  F39  1  0.187  0.855  0.528  1.0
  F  F40  1  0.909  0.384  0.743  1.0
  F  F41  1  0.597  0.480  0.744  1.0
  F  F42  1  0.591  0.884  0.743  1.0
  F  F43  1  0.216  0.415  0.763  1.0
  F  F44  1  0.903  0.980  0.744  1.0
  F  F45  1  0.284  0.915  0.763  1.0
  F  F46  1  0.460  0.165  0.911  1.0
  F  F47  1  0.722  0.138  0.912  1.0
  F  F48  1  0.081  0.116  0.902  1.0
  F  F49  1  0.040  0.665  0.911  1.0
  F  F50  1  0.778  0.638  0.912  1.0
  F  F51  1  0.419  0.616  0.902  1.0
[/CIF]
.