The material 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(3), and one F(5) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)F5 trigonal bipyramids, and corners with three equivalent Fe(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-61°. In the second Li site, Li(2) is bonded to one F(4), one F(6), one F(7), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Fe(1)F5 trigonal bipyramids, corners with three equivalent Fe(2)F5 trigonal bipyramids, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(7) atom to form distorted FeF5 trigonal bipyramids that share corners with two equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(1)F4 tetrahedra,  a cornercorner with one Fe(2)F5 trigonal bipyramid,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(2)F5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one F(1), one F(3), one F(4), one F(6), and one F(8) atom to form FeF5 trigonal bipyramids that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra,  a cornercorner with one Fe(1)F5 trigonal bipyramid, and  an edgeedge with one Fe(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-55°. In the third Fe site, Fe(3) is bonded to one F(2), one F(6), one F(7), one F(8), and two equivalent F(5) atoms to form FeF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra, corners with three equivalent Li(1)F4 tetrahedra, corners with two equivalent Fe(2)F5 trigonal bipyramids,  an edgeedge with one Fe(3)F6 octahedra,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Fe(1)F5 trigonal bipyramid. 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), one Fe(1), and one Fe(3) atom. In the second F site, F(8) is bonded in a distorted 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 trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. 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(3) atom. In the fifth F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the sixth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the seventh F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(3) atoms. In the eighth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Li2Fe3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.405
_cell_length_b   6.794
_cell_length_c   11.292
_cell_angle_alpha   88.471
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   721.227
_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  0.053  0.903  0.854  1.0
  Li  Li1  1  0.447  0.903  0.354  1.0
  Li  Li2  1  0.606  0.593  0.863  1.0
  Li  Li3  1  0.894  0.593  0.363  1.0
  Li  Li4  1  0.106  0.407  0.637  1.0
  Li  Li5  1  0.394  0.407  0.137  1.0
  Li  Li6  1  0.553  0.097  0.646  1.0
  Li  Li7  1  0.947  0.097  0.146  1.0
  Fe  Fe8  1  0.191  0.903  0.561  1.0
  Fe  Fe9  1  0.309  0.903  0.061  1.0
  Fe  Fe10  1  0.841  0.752  0.643  1.0
  Fe  Fe11  1  0.659  0.752  0.143  1.0
  Fe  Fe12  1  0.452  0.610  0.623  1.0
  Fe  Fe13  1  0.048  0.610  0.123  1.0
  Fe  Fe14  1  0.952  0.390  0.877  1.0
  Fe  Fe15  1  0.548  0.390  0.377  1.0
  Fe  Fe16  1  0.341  0.248  0.857  1.0
  Fe  Fe17  1  0.159  0.248  0.357  1.0
  Fe  Fe18  1  0.691  0.097  0.939  1.0
  Fe  Fe19  1  0.809  0.097  0.439  1.0
  F  F20  1  0.245  0.967  0.894  1.0
  F  F21  1  0.255  0.967  0.394  1.0
  F  F22  1  0.402  0.906  0.623  1.0
  F  F23  1  0.098  0.906  0.123  1.0
  F  F24  1  0.039  0.864  0.686  1.0
  F  F25  1  0.461  0.864  0.186  1.0
  F  F26  1  0.606  0.808  0.967  1.0
  F  F27  1  0.894  0.808  0.467  1.0
  F  F28  1  0.995  0.664  0.932  1.0
  F  F29  1  0.651  0.680  0.705  1.0
  F  F30  1  0.505  0.664  0.432  1.0
  F  F31  1  0.849  0.680  0.205  1.0
  F  F32  1  0.233  0.602  0.579  1.0
  F  F33  1  0.267  0.602  0.079  1.0
  F  F34  1  0.422  0.514  0.805  1.0
  F  F35  1  0.078  0.514  0.305  1.0
  F  F36  1  0.922  0.486  0.695  1.0
  F  F37  1  0.578  0.486  0.195  1.0
  F  F38  1  0.733  0.398  0.921  1.0
  F  F39  1  0.767  0.398  0.421  1.0
  F  F40  1  0.151  0.320  0.795  1.0
  F  F41  1  0.495  0.336  0.568  1.0
  F  F42  1  0.349  0.320  0.295  1.0
  F  F43  1  0.005  0.336  0.068  1.0
  F  F44  1  0.106  0.192  0.533  1.0
  F  F45  1  0.394  0.192  0.033  1.0
  F  F46  1  0.539  0.136  0.814  1.0
  F  F47  1  0.961  0.136  0.314  1.0
  F  F48  1  0.902  0.094  0.877  1.0
  F  F49  1  0.598  0.094  0.377  1.0
  F  F50  1  0.745  0.033  0.606  1.0
  F  F51  1  0.755  0.033  0.106  1.0
[/CIF]
.
The material 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(3), and one F(5) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(3)F6 octahedra, corners with two equivalent Fe(2)F5 trigonal bipyramids, and corners with three equivalent Fe(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 46-61°. In the second Li site, Li(2) is bonded to one F(4), one F(6), one F(7), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(3)F6 octahedra, corners with two equivalent Fe(1)F5 trigonal bipyramids, corners with three equivalent Fe(2)F5 trigonal bipyramids, and  an edgeedge with one Fe(3)F6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(1), one F(2), one F(3), one F(4), and one F(7) atom to form distorted FeF5 trigonal bipyramids that share corners with two equivalent Li(2)F4 tetrahedra, corners with three equivalent Li(1)F4 tetrahedra,  a cornercorner with one Fe(2)F5 trigonal bipyramid,  an edgeedge with one Fe(3)F6 octahedra, and  an edgeedge with one Fe(2)F5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one F(1), one F(3), one F(4), one F(6), and one F(8) atom to form FeF5 trigonal bipyramids that share corners with two equivalent Fe(3)F6 octahedra, corners with two equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra,  a cornercorner with one Fe(1)F5 trigonal bipyramid, and  an edgeedge with one Fe(1)F5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 46-55°. In the third Fe site, Fe(3) is bonded to one F(2), one F(6), one F(7), one F(8), and two equivalent F(5) atoms to form FeF6 octahedra that share  a cornercorner with one Li(2)F4 tetrahedra, corners with three equivalent Li(1)F4 tetrahedra, corners with two equivalent Fe(2)F5 trigonal bipyramids,  an edgeedge with one Fe(3)F6 octahedra,  an edgeedge with one Li(2)F4 tetrahedra, and  an edgeedge with one Fe(1)F5 trigonal bipyramid. 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), one Fe(1), and one Fe(3) atom. In the second F site, F(8) is bonded in a distorted 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 trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. 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(3) atom. In the fifth F site, F(3) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the sixth F site, F(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the seventh F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(3) atoms. In the eighth F site, F(6) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Fe(3) atom. is represented by the CIF card [CIF]
data_Li2Fe3F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.405
_cell_length_b   6.794
_cell_length_c   11.292
_cell_angle_alpha   88.471
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   721.227
_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  0.053  0.903  0.854  1.0
  Li  Li1  1  0.447  0.903  0.354  1.0
  Li  Li2  1  0.606  0.593  0.863  1.0
  Li  Li3  1  0.894  0.593  0.363  1.0
  Li  Li4  1  0.106  0.407  0.637  1.0
  Li  Li5  1  0.394  0.407  0.137  1.0
  Li  Li6  1  0.553  0.097  0.646  1.0
  Li  Li7  1  0.947  0.097  0.146  1.0
  Fe  Fe8  1  0.191  0.903  0.561  1.0
  Fe  Fe9  1  0.309  0.903  0.061  1.0
  Fe  Fe10  1  0.841  0.752  0.643  1.0
  Fe  Fe11  1  0.659  0.752  0.143  1.0
  Fe  Fe12  1  0.452  0.610  0.623  1.0
  Fe  Fe13  1  0.048  0.610  0.123  1.0
  Fe  Fe14  1  0.952  0.390  0.877  1.0
  Fe  Fe15  1  0.548  0.390  0.377  1.0
  Fe  Fe16  1  0.341  0.248  0.857  1.0
  Fe  Fe17  1  0.159  0.248  0.357  1.0
  Fe  Fe18  1  0.691  0.097  0.939  1.0
  Fe  Fe19  1  0.809  0.097  0.439  1.0
  F  F20  1  0.245  0.967  0.894  1.0
  F  F21  1  0.255  0.967  0.394  1.0
  F  F22  1  0.402  0.906  0.623  1.0
  F  F23  1  0.098  0.906  0.123  1.0
  F  F24  1  0.039  0.864  0.686  1.0
  F  F25  1  0.461  0.864  0.186  1.0
  F  F26  1  0.606  0.808  0.967  1.0
  F  F27  1  0.894  0.808  0.467  1.0
  F  F28  1  0.995  0.664  0.932  1.0
  F  F29  1  0.651  0.680  0.705  1.0
  F  F30  1  0.505  0.664  0.432  1.0
  F  F31  1  0.849  0.680  0.205  1.0
  F  F32  1  0.233  0.602  0.579  1.0
  F  F33  1  0.267  0.602  0.079  1.0
  F  F34  1  0.422  0.514  0.805  1.0
  F  F35  1  0.078  0.514  0.305  1.0
  F  F36  1  0.922  0.486  0.695  1.0
  F  F37  1  0.578  0.486  0.195  1.0
  F  F38  1  0.733  0.398  0.921  1.0
  F  F39  1  0.767  0.398  0.421  1.0
  F  F40  1  0.151  0.320  0.795  1.0
  F  F41  1  0.495  0.336  0.568  1.0
  F  F42  1  0.349  0.320  0.295  1.0
  F  F43  1  0.005  0.336  0.068  1.0
  F  F44  1  0.106  0.192  0.533  1.0
  F  F45  1  0.394  0.192  0.033  1.0
  F  F46  1  0.539  0.136  0.814  1.0
  F  F47  1  0.961  0.136  0.314  1.0
  F  F48  1  0.902  0.094  0.877  1.0
  F  F49  1  0.598  0.094  0.377  1.0
  F  F50  1  0.745  0.033  0.606  1.0
  F  F51  1  0.755  0.033  0.106  1.0
[/CIF]
.