The compound described by Li2FeF4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(2), one F(4), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), one F(3), one F(4), and two equivalent F(2) atoms. Fe(1) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share corners with two equivalent F(2)Li3Fe trigonal pyramids, corners with three equivalent F(4)Li2Fe2 trigonal pyramids, corners with three equivalent F(3)Li3Fe trigonal pyramids,  an edgeedge with one F(4)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(3)Li3Fe trigonal pyramid. In the third F site, F(3) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share corners with two equivalent F(3)Li3Fe trigonal pyramids, corners with three equivalent F(4)Li2Fe2 trigonal pyramids, corners with three equivalent F(2)Li3Fe trigonal pyramids,  an edgeedge with one F(4)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(2)Li3Fe trigonal pyramid. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted FLi2Fe2 trigonal pyramids that share corners with two equivalent F(4)Li2Fe2 trigonal pyramids, corners with three equivalent F(2)Li3Fe trigonal pyramids, corners with three equivalent F(3)Li3Fe trigonal pyramids,  an edgeedge with one F(2)Li3Fe trigonal pyramid, and  an edgeedge with one F(3)Li3Fe trigonal pyramid. is represented by the CIF card [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.373
_cell_length_b   5.633
_cell_length_c   5.867
_cell_angle_alpha   61.546
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.104
_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  0.653  0.347  0.178  1.0
  Li  Li1  1  0.703  0.128  0.819  1.0
  Li  Li2  1  0.203  0.872  0.181  1.0
  Li  Li3  1  0.153  0.653  0.822  1.0
  Fe  Fe4  1  0.172  0.255  0.497  1.0
  Fe  Fe5  1  0.672  0.745  0.503  1.0
  F  F6  1  1.000  0.989  0.379  1.0
  F  F7  1  0.534  0.015  0.145  1.0
  F  F8  1  0.322  0.507  0.147  1.0
  F  F9  1  0.824  0.459  0.403  1.0
  F  F10  1  0.324  0.541  0.597  1.0
  F  F11  1  0.822  0.493  0.853  1.0
  F  F12  1  0.034  0.985  0.855  1.0
  F  F13  1  0.500  0.011  0.621  1.0
[/CIF]
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The compound described by Li2FeF4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(2), one F(4), and two equivalent F(3) atoms. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one F(1), one F(3), one F(4), and two equivalent F(2) atoms. Fe(1) is bonded to one F(2), one F(3), two equivalent F(1), and two equivalent F(4) atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 47-49°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Li(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded to one Li(1), two equivalent Li(2), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share corners with two equivalent F(2)Li3Fe trigonal pyramids, corners with three equivalent F(4)Li2Fe2 trigonal pyramids, corners with three equivalent F(3)Li3Fe trigonal pyramids,  an edgeedge with one F(4)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(3)Li3Fe trigonal pyramid. In the third F site, F(3) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form distorted FLi3Fe trigonal pyramids that share corners with two equivalent F(3)Li3Fe trigonal pyramids, corners with three equivalent F(4)Li2Fe2 trigonal pyramids, corners with three equivalent F(2)Li3Fe trigonal pyramids,  an edgeedge with one F(4)Li2Fe2 trigonal pyramid, and  an edgeedge with one F(2)Li3Fe trigonal pyramid. In the fourth F site, F(4) is bonded to one Li(1), one Li(2), and two equivalent Fe(1) atoms to form distorted FLi2Fe2 trigonal pyramids that share corners with two equivalent F(4)Li2Fe2 trigonal pyramids, corners with three equivalent F(2)Li3Fe trigonal pyramids, corners with three equivalent F(3)Li3Fe trigonal pyramids,  an edgeedge with one F(2)Li3Fe trigonal pyramid, and  an edgeedge with one F(3)Li3Fe trigonal pyramid. is represented by the CIF card [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.373
_cell_length_b   5.633
_cell_length_c   5.867
_cell_angle_alpha   61.546
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   156.104
_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  0.653  0.347  0.178  1.0
  Li  Li1  1  0.703  0.128  0.819  1.0
  Li  Li2  1  0.203  0.872  0.181  1.0
  Li  Li3  1  0.153  0.653  0.822  1.0
  Fe  Fe4  1  0.172  0.255  0.497  1.0
  Fe  Fe5  1  0.672  0.745  0.503  1.0
  F  F6  1  1.000  0.989  0.379  1.0
  F  F7  1  0.534  0.015  0.145  1.0
  F  F8  1  0.322  0.507  0.147  1.0
  F  F9  1  0.824  0.459  0.403  1.0
  F  F10  1  0.324  0.541  0.597  1.0
  F  F11  1  0.822  0.493  0.853  1.0
  F  F12  1  0.034  0.985  0.855  1.0
  F  F13  1  0.500  0.011  0.621  1.0
[/CIF]
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