The material described by Li2FeF4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), two equivalent F(1), and three equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Fe(1)F7 pentagonal bipyramids, edges with four equivalent Li(1)F6 octahedra, and edges with three equivalent Fe(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 55-65°. In the second Li site, Li(2) is bonded to one F(1), two equivalent F(4), and three equivalent F(2) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F7 pentagonal bipyramids, edges with four equivalent Li(2)F6 octahedra,  an edgeedge with one Fe(1)F7 pentagonal bipyramid, and  a faceface with one Fe(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 55-65°. Fe(1) is bonded to one F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted FeF7 pentagonal bipyramids that share corners with four equivalent Li(1)F6 octahedra, corners with six equivalent Li(2)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra, edges with three equivalent Li(1)F6 octahedra,  a faceface with one Li(2)F6 octahedra, and faces with two equivalent Fe(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 24-66°. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form distorted FLi3Fe tetrahedra that share corners with two equivalent F(1)Li3Fe tetrahedra,  a cornercorner with one F(2)Li3Fe2 trigonal bipyramid, corners with two equivalent F(4)Li3Fe2 trigonal bipyramids, corners with six equivalent F(3)Li3Fe2 trigonal bipyramids,  an edgeedge with one F(3)Li3Fe2 trigonal bipyramid, edges with two equivalent F(2)Li3Fe2 trigonal bipyramids, and edges with two equivalent F(4)Li3Fe2 trigonal bipyramids. In the second F site, F(2) is bonded to three equivalent Li(2) and two equivalent Fe(1) atoms to form distorted FLi3Fe2 trigonal bipyramids that share  a cornercorner with one F(1)Li3Fe tetrahedra, corners with two equivalent F(3)Li3Fe2 trigonal bipyramids, corners with six equivalent F(4)Li3Fe2 trigonal bipyramids, edges with two equivalent F(1)Li3Fe tetrahedra,  an edgeedge with one F(3)Li3Fe2 trigonal bipyramid, edges with two equivalent F(4)Li3Fe2 trigonal bipyramids, and edges with four equivalent F(2)Li3Fe2 trigonal bipyramids. In the third F site, F(3) is bonded to three equivalent Li(1) and two equivalent Fe(1) atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with six equivalent F(1)Li3Fe tetrahedra, corners with two equivalent F(2)Li3Fe2 trigonal bipyramids, corners with five equivalent F(4)Li3Fe2 trigonal bipyramids,  an edgeedge with one F(1)Li3Fe tetrahedra,  an edgeedge with one F(2)Li3Fe2 trigonal bipyramid,  an edgeedge with one F(4)Li3Fe2 trigonal bipyramid, and edges with four equivalent F(3)Li3Fe2 trigonal bipyramids. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with two equivalent F(1)Li3Fe tetrahedra, corners with five equivalent F(3)Li3Fe2 trigonal bipyramids, corners with six equivalent F(2)Li3Fe2 trigonal bipyramids, edges with two equivalent F(1)Li3Fe tetrahedra,  an edgeedge with one F(3)Li3Fe2 trigonal bipyramid, edges with two equivalent F(2)Li3Fe2 trigonal bipyramids, and edges with two equivalent F(4)Li3Fe2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.889
_cell_length_b   9.469
_cell_length_c   10.268
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.897
_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  0.750  0.581  0.897  1.0
  Li  Li1  1  0.750  0.562  0.378  1.0
  Li  Li2  1  0.250  0.938  0.878  1.0
  Li  Li3  1  0.250  0.919  0.397  1.0
  Li  Li4  1  0.750  0.081  0.603  1.0
  Li  Li5  1  0.750  0.062  0.122  1.0
  Li  Li6  1  0.250  0.438  0.622  1.0
  Li  Li7  1  0.250  0.419  0.103  1.0
  Fe  Fe8  1  0.750  0.760  0.157  1.0
  Fe  Fe9  1  0.250  0.740  0.657  1.0
  Fe  Fe10  1  0.750  0.260  0.343  1.0
  Fe  Fe11  1  0.250  0.240  0.843  1.0
  F  F12  1  0.250  0.561  0.776  1.0
  F  F13  1  0.750  0.601  0.563  1.0
  F  F14  1  0.250  0.626  0.046  1.0
  F  F15  1  0.250  0.695  0.307  1.0
  F  F16  1  0.750  0.805  0.807  1.0
  F  F17  1  0.750  0.874  0.546  1.0
  F  F18  1  0.250  0.899  0.063  1.0
  F  F19  1  0.750  0.939  0.276  1.0
  F  F20  1  0.250  0.061  0.724  1.0
  F  F21  1  0.750  0.101  0.937  1.0
  F  F22  1  0.250  0.126  0.454  1.0
  F  F23  1  0.250  0.195  0.193  1.0
  F  F24  1  0.750  0.305  0.693  1.0
  F  F25  1  0.750  0.374  0.954  1.0
  F  F26  1  0.250  0.399  0.437  1.0
  F  F27  1  0.750  0.439  0.224  1.0
[/CIF]
.
The material described by Li2FeF4 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(4), two equivalent F(1), and three equivalent F(3) atoms to form LiF6 octahedra that share corners with four equivalent Li(2)F6 octahedra, corners with four equivalent Fe(1)F7 pentagonal bipyramids, edges with four equivalent Li(1)F6 octahedra, and edges with three equivalent Fe(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 55-65°. In the second Li site, Li(2) is bonded to one F(1), two equivalent F(4), and three equivalent F(2) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with six equivalent Fe(1)F7 pentagonal bipyramids, edges with four equivalent Li(2)F6 octahedra,  an edgeedge with one Fe(1)F7 pentagonal bipyramid, and  a faceface with one Fe(1)F7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 55-65°. Fe(1) is bonded to one F(1), two equivalent F(2), two equivalent F(3), and two equivalent F(4) atoms to form distorted FeF7 pentagonal bipyramids that share corners with four equivalent Li(1)F6 octahedra, corners with six equivalent Li(2)F6 octahedra,  an edgeedge with one Li(2)F6 octahedra, edges with three equivalent Li(1)F6 octahedra,  a faceface with one Li(2)F6 octahedra, and faces with two equivalent Fe(1)F7 pentagonal bipyramids. The corner-sharing octahedral tilt angles range from 24-66°. There are four inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form distorted FLi3Fe tetrahedra that share corners with two equivalent F(1)Li3Fe tetrahedra,  a cornercorner with one F(2)Li3Fe2 trigonal bipyramid, corners with two equivalent F(4)Li3Fe2 trigonal bipyramids, corners with six equivalent F(3)Li3Fe2 trigonal bipyramids,  an edgeedge with one F(3)Li3Fe2 trigonal bipyramid, edges with two equivalent F(2)Li3Fe2 trigonal bipyramids, and edges with two equivalent F(4)Li3Fe2 trigonal bipyramids. In the second F site, F(2) is bonded to three equivalent Li(2) and two equivalent Fe(1) atoms to form distorted FLi3Fe2 trigonal bipyramids that share  a cornercorner with one F(1)Li3Fe tetrahedra, corners with two equivalent F(3)Li3Fe2 trigonal bipyramids, corners with six equivalent F(4)Li3Fe2 trigonal bipyramids, edges with two equivalent F(1)Li3Fe tetrahedra,  an edgeedge with one F(3)Li3Fe2 trigonal bipyramid, edges with two equivalent F(4)Li3Fe2 trigonal bipyramids, and edges with four equivalent F(2)Li3Fe2 trigonal bipyramids. In the third F site, F(3) is bonded to three equivalent Li(1) and two equivalent Fe(1) atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with six equivalent F(1)Li3Fe tetrahedra, corners with two equivalent F(2)Li3Fe2 trigonal bipyramids, corners with five equivalent F(4)Li3Fe2 trigonal bipyramids,  an edgeedge with one F(1)Li3Fe tetrahedra,  an edgeedge with one F(2)Li3Fe2 trigonal bipyramid,  an edgeedge with one F(4)Li3Fe2 trigonal bipyramid, and edges with four equivalent F(3)Li3Fe2 trigonal bipyramids. In the fourth F site, F(4) is bonded to one Li(1), two equivalent Li(2), and two equivalent Fe(1) atoms to form distorted FLi3Fe2 trigonal bipyramids that share corners with two equivalent F(1)Li3Fe tetrahedra, corners with five equivalent F(3)Li3Fe2 trigonal bipyramids, corners with six equivalent F(2)Li3Fe2 trigonal bipyramids, edges with two equivalent F(1)Li3Fe tetrahedra,  an edgeedge with one F(3)Li3Fe2 trigonal bipyramid, edges with two equivalent F(2)Li3Fe2 trigonal bipyramids, and edges with two equivalent F(4)Li3Fe2 trigonal bipyramids. is represented by the CIF card [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.889
_cell_length_b   9.469
_cell_length_c   10.268
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.897
_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  0.750  0.581  0.897  1.0
  Li  Li1  1  0.750  0.562  0.378  1.0
  Li  Li2  1  0.250  0.938  0.878  1.0
  Li  Li3  1  0.250  0.919  0.397  1.0
  Li  Li4  1  0.750  0.081  0.603  1.0
  Li  Li5  1  0.750  0.062  0.122  1.0
  Li  Li6  1  0.250  0.438  0.622  1.0
  Li  Li7  1  0.250  0.419  0.103  1.0
  Fe  Fe8  1  0.750  0.760  0.157  1.0
  Fe  Fe9  1  0.250  0.740  0.657  1.0
  Fe  Fe10  1  0.750  0.260  0.343  1.0
  Fe  Fe11  1  0.250  0.240  0.843  1.0
  F  F12  1  0.250  0.561  0.776  1.0
  F  F13  1  0.750  0.601  0.563  1.0
  F  F14  1  0.250  0.626  0.046  1.0
  F  F15  1  0.250  0.695  0.307  1.0
  F  F16  1  0.750  0.805  0.807  1.0
  F  F17  1  0.750  0.874  0.546  1.0
  F  F18  1  0.250  0.899  0.063  1.0
  F  F19  1  0.750  0.939  0.276  1.0
  F  F20  1  0.250  0.061  0.724  1.0
  F  F21  1  0.750  0.101  0.937  1.0
  F  F22  1  0.250  0.126  0.454  1.0
  F  F23  1  0.250  0.195  0.193  1.0
  F  F24  1  0.750  0.305  0.693  1.0
  F  F25  1  0.750  0.374  0.954  1.0
  F  F26  1  0.250  0.399  0.437  1.0
  F  F27  1  0.750  0.439  0.224  1.0
[/CIF]
.