The material structure described by LiFeF3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), one F(7), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra, corners with three equivalent Fe(3)F6 octahedra, corners with three equivalent Fe(4)F6 octahedra, and corners with two equivalent Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-71°. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra, corners with three equivalent Fe(3)F6 octahedra, and corners with three equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-74°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(1), one F(10), one F(11), one F(4), and one F(6) atom. In the fourth Li site, Li(4) is bonded to one F(12), one F(3), one F(8), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(3)F6 octahedra,  a cornercorner with one Fe(4)F6 octahedra, corners with three equivalent Fe(1)F6 octahedra, corners with three equivalent Fe(2)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-74°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(10), one F(11), one F(12), one F(6), one F(8), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra, corners with three equivalent Li(4)F4 tetrahedra, and edges with three equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(10), one F(11), one F(12), one F(6), one F(8), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra, corners with three equivalent Li(4)F4 tetrahedra, and edges with three equivalent Fe(1)F6 octahedra. In the third Fe site, Fe(3) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form FeF6 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra, corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra, and edges with three equivalent Fe(4)F6 octahedra. In the fourth Fe site, Fe(4) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form FeF6 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra, corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra, and edges with three equivalent Fe(3)F6 octahedra. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Li(3), one Fe(3), and one Fe(4) atom to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded to one Li(1), one Li(4), one Fe(3), and one Fe(4) atom to form corner-sharing FLi2Fe2 tetrahedra. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded to one Li(1), one Li(4), one Fe(1), and one Fe(2) atom to form distorted corner-sharing FLi2Fe2 tetrahedra. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Fe(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.272
_cell_length_b   5.368
_cell_length_c   10.055
_cell_angle_alpha   95.359
_cell_angle_beta   100.393
_cell_angle_gamma   118.911
_symmetry_Int_Tables_number   1
_cell_volume   239.555
_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  0.202  0.501  0.930  1.0
  Li  Li1  1  0.968  0.294  0.567  1.0
  Li  Li2  1  0.038  0.727  0.443  1.0
  Li  Li3  1  0.778  0.500  0.067  1.0
  Fe  Fe4  1  0.577  0.919  0.248  1.0
  Fe  Fe5  1  0.240  0.263  0.252  1.0
  Fe  Fe6  1  0.749  0.742  0.748  1.0
  Fe  Fe7  1  0.426  0.072  0.752  1.0
  F  F8  1  0.019  0.990  0.621  1.0
  F  F9  1  0.834  0.129  0.859  1.0
  F  F10  1  0.522  0.465  0.881  1.0
  F  F11  1  0.337  0.679  0.630  1.0
  F  F12  1  0.675  0.354  0.640  1.0
  F  F13  1  0.983  0.316  0.376  1.0
  F  F14  1  0.160  0.808  0.862  1.0
  F  F15  1  0.174  0.531  0.119  1.0
  F  F16  1  0.502  0.196  0.140  1.0
  F  F17  1  0.639  0.649  0.360  1.0
  F  F18  1  0.325  0.990  0.365  1.0
  F  F19  1  0.849  0.875  0.138  1.0
[/CIF]
.
The material structure described by LiFeF3 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(2), one F(3), one F(7), and one F(8) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra, corners with three equivalent Fe(3)F6 octahedra, corners with three equivalent Fe(4)F6 octahedra, and corners with two equivalent Li(4)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-71°. In the second Li site, Li(2) is bonded to one F(1), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(1)F6 octahedra,  a cornercorner with one Fe(2)F6 octahedra, corners with three equivalent Fe(3)F6 octahedra, and corners with three equivalent Fe(4)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-74°. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one F(1), one F(10), one F(11), one F(4), and one F(6) atom. In the fourth Li site, Li(4) is bonded to one F(12), one F(3), one F(8), and one F(9) atom to form LiF4 tetrahedra that share  a cornercorner with one Fe(3)F6 octahedra,  a cornercorner with one Fe(4)F6 octahedra, corners with three equivalent Fe(1)F6 octahedra, corners with three equivalent Fe(2)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-74°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one F(10), one F(11), one F(12), one F(6), one F(8), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra, corners with three equivalent Li(4)F4 tetrahedra, and edges with three equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(10), one F(11), one F(12), one F(6), one F(8), and one F(9) atom to form FeF6 octahedra that share  a cornercorner with one Li(1)F4 tetrahedra,  a cornercorner with one Li(2)F4 tetrahedra, corners with three equivalent Li(4)F4 tetrahedra, and edges with three equivalent Fe(1)F6 octahedra. In the third Fe site, Fe(3) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form FeF6 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra, corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra, and edges with three equivalent Fe(4)F6 octahedra. In the fourth Fe site, Fe(4) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(7) atom to form FeF6 octahedra that share  a cornercorner with one Li(4)F4 tetrahedra, corners with three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra, and edges with three equivalent Fe(3)F6 octahedra. There are twelve inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Li(3), one Fe(3), and one Fe(4) atom to form distorted corner-sharing FLi2Fe2 tetrahedra. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the third F site, F(3) is bonded to one Li(1), one Li(4), one Fe(3), and one Fe(4) atom to form corner-sharing FLi2Fe2 tetrahedra. In the fourth F site, F(4) is bonded in a rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(3), and one Fe(4) atom. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(3), and one Fe(4) atom. In the sixth F site, F(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Fe(2) atom. In the seventh F site, F(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(3), and one Fe(4) atom. In the eighth F site, F(8) is bonded to one Li(1), one Li(4), one Fe(1), and one Fe(2) atom to form distorted corner-sharing FLi2Fe2 tetrahedra. In the ninth F site, F(9) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Fe(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the eleventh F site, F(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one Fe(2) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.272
_cell_length_b   5.368
_cell_length_c   10.055
_cell_angle_alpha   95.359
_cell_angle_beta   100.393
_cell_angle_gamma   118.911
_symmetry_Int_Tables_number   1
_cell_volume   239.555
_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  0.202  0.501  0.930  1.0
  Li  Li1  1  0.968  0.294  0.567  1.0
  Li  Li2  1  0.038  0.727  0.443  1.0
  Li  Li3  1  0.778  0.500  0.067  1.0
  Fe  Fe4  1  0.577  0.919  0.248  1.0
  Fe  Fe5  1  0.240  0.263  0.252  1.0
  Fe  Fe6  1  0.749  0.742  0.748  1.0
  Fe  Fe7  1  0.426  0.072  0.752  1.0
  F  F8  1  0.019  0.990  0.621  1.0
  F  F9  1  0.834  0.129  0.859  1.0
  F  F10  1  0.522  0.465  0.881  1.0
  F  F11  1  0.337  0.679  0.630  1.0
  F  F12  1  0.675  0.354  0.640  1.0
  F  F13  1  0.983  0.316  0.376  1.0
  F  F14  1  0.160  0.808  0.862  1.0
  F  F15  1  0.174  0.531  0.119  1.0
  F  F16  1  0.502  0.196  0.140  1.0
  F  F17  1  0.639  0.649  0.360  1.0
  F  F18  1  0.325  0.990  0.365  1.0
  F  F19  1  0.849  0.875  0.138  1.0
[/CIF]
.