The material structure described by LiFeF3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one F(1), one F(10), one F(11), one F(12), one F(5), and one F(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(1), one F(12), one F(2), one F(3), one F(4), and one F(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one F(10), one F(2), one F(6), one F(7), one F(8), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one F(11), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(10), one F(12), one F(2), one F(3), one F(5), and one F(6) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(4), one F(5), one F(7), and one F(9) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the third Fe site, Fe(3) is bonded to one F(11), one F(12), one F(4), one F(6), one F(8), and one F(9) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the fourth Fe site, Fe(4) is bonded to one F(1), one F(10), one F(11), one F(3), one F(7), and one F(8) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F site, F(2) is bonded to one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F site, F(3) is bonded to one Li(2), one Li(4), one Fe(1), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(3), one Li(4), one Fe(1), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the seventh F site, F(7) is bonded to one Li(3), one Li(4), one Fe(2), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the eighth F site, F(8) is bonded to one Li(2), one Li(3), one Fe(3), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the ninth F site, F(9) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the tenth F site, F(10) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the eleventh F site, F(11) is bonded to one Li(1), one Li(4), one Fe(3), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the twelfth F site, F(12) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.112
_cell_length_c   6.127
_cell_angle_alpha   90.096
_cell_angle_beta   90.049
_cell_angle_gamma   90.173
_symmetry_Int_Tables_number   1
_cell_volume   228.606
_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  0.880  0.119  0.122  1.0
  Li  Li1  1  0.619  0.879  0.624  1.0
  Li  Li2  1  0.375  0.377  0.878  1.0
  Li  Li3  1  0.123  0.626  0.380  1.0
  Fe  Fe4  1  0.159  0.835  0.835  1.0
  Fe  Fe5  1  0.665  0.659  0.161  1.0
  Fe  Fe6  1  0.835  0.338  0.658  1.0
  Fe  Fe7  1  0.341  0.162  0.334  1.0
  F  F8  1  0.624  0.987  0.269  1.0
  F  F9  1  0.484  0.730  0.877  1.0
  F  F10  1  0.273  0.878  0.509  1.0
  F  F11  1  0.769  0.631  0.488  1.0
  F  F12  1  0.987  0.766  0.127  1.0
  F  F13  1  0.128  0.512  0.732  1.0
  F  F14  1  0.371  0.488  0.231  1.0
  F  F15  1  0.511  0.230  0.630  1.0
  F  F16  1  0.736  0.377  0.984  1.0
  F  F17  1  0.231  0.125  0.012  1.0
  F  F18  1  0.010  0.271  0.380  1.0
  F  F19  1  0.879  0.009  0.771  1.0
[/CIF]
.
The material structure described by LiFeF3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 6-coordinate geometry to one F(1), one F(10), one F(11), one F(12), one F(5), and one F(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one F(1), one F(12), one F(2), one F(3), one F(4), and one F(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one F(10), one F(2), one F(6), one F(7), one F(8), and one F(9) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one F(11), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(10), one F(12), one F(2), one F(3), one F(5), and one F(6) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(4), one F(5), one F(7), and one F(9) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 49-53°. In the third Fe site, Fe(3) is bonded to one F(11), one F(12), one F(4), one F(6), one F(8), and one F(9) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the fourth Fe site, Fe(4) is bonded to one F(1), one F(10), one F(11), one F(3), one F(7), and one F(8) atom to form distorted corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Li(2), one Fe(2), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the second F site, F(2) is bonded to one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the third F site, F(3) is bonded to one Li(2), one Li(4), one Fe(1), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the fourth F site, F(4) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the fifth F site, F(5) is bonded to one Li(1), one Li(4), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the sixth F site, F(6) is bonded to one Li(3), one Li(4), one Fe(1), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the seventh F site, F(7) is bonded to one Li(3), one Li(4), one Fe(2), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the eighth F site, F(8) is bonded to one Li(2), one Li(3), one Fe(3), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the ninth F site, F(9) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the tenth F site, F(10) is bonded to one Li(1), one Li(3), one Fe(1), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the eleventh F site, F(11) is bonded to one Li(1), one Li(4), one Fe(3), and one Fe(4) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. In the twelfth F site, F(12) is bonded to one Li(1), one Li(2), one Fe(1), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing FLi2Fe2 trigonal pyramids. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.105
_cell_length_b   6.112
_cell_length_c   6.127
_cell_angle_alpha   90.096
_cell_angle_beta   90.049
_cell_angle_gamma   90.173
_symmetry_Int_Tables_number   1
_cell_volume   228.606
_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  0.880  0.119  0.122  1.0
  Li  Li1  1  0.619  0.879  0.624  1.0
  Li  Li2  1  0.375  0.377  0.878  1.0
  Li  Li3  1  0.123  0.626  0.380  1.0
  Fe  Fe4  1  0.159  0.835  0.835  1.0
  Fe  Fe5  1  0.665  0.659  0.161  1.0
  Fe  Fe6  1  0.835  0.338  0.658  1.0
  Fe  Fe7  1  0.341  0.162  0.334  1.0
  F  F8  1  0.624  0.987  0.269  1.0
  F  F9  1  0.484  0.730  0.877  1.0
  F  F10  1  0.273  0.878  0.509  1.0
  F  F11  1  0.769  0.631  0.488  1.0
  F  F12  1  0.987  0.766  0.127  1.0
  F  F13  1  0.128  0.512  0.732  1.0
  F  F14  1  0.371  0.488  0.231  1.0
  F  F15  1  0.511  0.230  0.630  1.0
  F  F16  1  0.736  0.377  0.984  1.0
  F  F17  1  0.231  0.125  0.012  1.0
  F  F18  1  0.010  0.271  0.380  1.0
  F  F19  1  0.879  0.009  0.771  1.0
[/CIF]
.