The material structure described by Li2FeF4 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 trigonal pyramids that share corners with five equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F4 trigonal pyramids, corners with two equivalent Li(2)F4 trigonal pyramids, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 38-79°. In the second Li site, Li(2) is bonded to one F(1), one F(4), and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with three equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F4 trigonal pyramids, corners with two equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Li(1)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 61-80°. Fe(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with three equivalent Li(2)F4 trigonal pyramids, corners with five equivalent Li(1)F4 trigonal pyramids, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles are 39°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form distorted corner-sharing FLi3Fe tetrahedra. is represented by the CIF card [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   5.999
_cell_length_c   9.645
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.128
_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  0.789  0.010  0.229  1.0
  Li  Li1  1  0.372  0.166  0.024  1.0
  Li  Li2  1  0.872  0.334  0.524  1.0
  Li  Li3  1  0.289  0.490  0.729  1.0
  Li  Li4  1  0.789  0.510  0.271  1.0
  Li  Li5  1  0.372  0.666  0.476  1.0
  Li  Li6  1  0.872  0.834  0.976  1.0
  Li  Li7  1  0.289  0.990  0.771  1.0
  Fe  Fe8  1  0.314  0.163  0.389  1.0
  Fe  Fe9  1  0.814  0.337  0.889  1.0
  Fe  Fe10  1  0.314  0.663  0.111  1.0
  Fe  Fe11  1  0.814  0.837  0.611  1.0
  F  F12  1  0.633  0.101  0.501  1.0
  F  F13  1  0.718  0.098  0.039  1.0
  F  F14  1  0.946  0.083  0.752  1.0
  F  F15  1  0.473  0.255  0.808  1.0
  F  F16  1  0.973  0.245  0.308  1.0
  F  F17  1  0.446  0.417  0.252  1.0
  F  F18  1  0.218  0.402  0.539  1.0
  F  F19  1  0.133  0.399  0.001  1.0
  F  F20  1  0.633  0.601  0.999  1.0
  F  F21  1  0.718  0.598  0.461  1.0
  F  F22  1  0.946  0.583  0.748  1.0
  F  F23  1  0.473  0.755  0.692  1.0
  F  F24  1  0.973  0.745  0.192  1.0
  F  F25  1  0.446  0.917  0.248  1.0
  F  F26  1  0.218  0.902  0.961  1.0
  F  F27  1  0.133  0.899  0.499  1.0
[/CIF]
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The material structure described by Li2FeF4 crystallizes in the orthorhombic Pna2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), and two equivalent F(4) atoms to form LiF4 trigonal pyramids that share corners with five equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F4 trigonal pyramids, corners with two equivalent Li(2)F4 trigonal pyramids, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 38-79°. In the second Li site, Li(2) is bonded to one F(1), one F(4), and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with three equivalent Fe(1)F6 octahedra, corners with two equivalent Li(1)F4 trigonal pyramids, corners with two equivalent Li(2)F4 trigonal pyramids,  an edgeedge with one Fe(1)F6 octahedra, and  an edgeedge with one Li(1)F4 trigonal pyramid. The corner-sharing octahedral tilt angles range from 61-80°. Fe(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with four equivalent Fe(1)F6 octahedra, corners with three equivalent Li(2)F4 trigonal pyramids, corners with five equivalent Li(1)F4 trigonal pyramids, and  an edgeedge with one Li(2)F4 trigonal pyramid. The corner-sharing octahedral tilt angles are 39°. There are four inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(2) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), two equivalent Li(2), and one Fe(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. In the fourth F site, F(4) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form distorted corner-sharing FLi3Fe tetrahedra. is represented by the CIF card [CIF]
data_Li2FeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.429
_cell_length_b   5.999
_cell_length_c   9.645
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   314.128
_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  0.789  0.010  0.229  1.0
  Li  Li1  1  0.372  0.166  0.024  1.0
  Li  Li2  1  0.872  0.334  0.524  1.0
  Li  Li3  1  0.289  0.490  0.729  1.0
  Li  Li4  1  0.789  0.510  0.271  1.0
  Li  Li5  1  0.372  0.666  0.476  1.0
  Li  Li6  1  0.872  0.834  0.976  1.0
  Li  Li7  1  0.289  0.990  0.771  1.0
  Fe  Fe8  1  0.314  0.163  0.389  1.0
  Fe  Fe9  1  0.814  0.337  0.889  1.0
  Fe  Fe10  1  0.314  0.663  0.111  1.0
  Fe  Fe11  1  0.814  0.837  0.611  1.0
  F  F12  1  0.633  0.101  0.501  1.0
  F  F13  1  0.718  0.098  0.039  1.0
  F  F14  1  0.946  0.083  0.752  1.0
  F  F15  1  0.473  0.255  0.808  1.0
  F  F16  1  0.973  0.245  0.308  1.0
  F  F17  1  0.446  0.417  0.252  1.0
  F  F18  1  0.218  0.402  0.539  1.0
  F  F19  1  0.133  0.399  0.001  1.0
  F  F20  1  0.633  0.601  0.999  1.0
  F  F21  1  0.718  0.598  0.461  1.0
  F  F22  1  0.946  0.583  0.748  1.0
  F  F23  1  0.473  0.755  0.692  1.0
  F  F24  1  0.973  0.745  0.192  1.0
  F  F25  1  0.446  0.917  0.248  1.0
  F  F26  1  0.218  0.902  0.961  1.0
  F  F27  1  0.133  0.899  0.499  1.0
[/CIF]
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