The material structure described by LiFeF3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra, and corners with two equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-72°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. There are two inequivalent Fe sites. In the first Fe site, 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 three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with three equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted FeF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, and edges with three equivalent Fe(1)F6 octahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), 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   5.503
_cell_length_b   6.582
_cell_length_c   6.895
_cell_angle_alpha   83.319
_cell_angle_beta   83.663
_cell_angle_gamma   83.845
_symmetry_Int_Tables_number   1
_cell_volume   245.395
_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  0.798  0.695  0.409  1.0
  Li  Li1  1  0.700  0.123  0.767  1.0
  Li  Li2  1  0.300  0.877  0.233  1.0
  Li  Li3  1  0.202  0.305  0.591  1.0
  Fe  Fe4  1  0.746  0.598  0.911  1.0
  Fe  Fe5  1  0.247  0.795  0.718  1.0
  Fe  Fe6  1  0.753  0.205  0.282  1.0
  Fe  Fe7  1  0.254  0.402  0.089  1.0
  F  F8  1  0.382  0.693  0.020  1.0
  F  F9  1  0.889  0.872  0.848  1.0
  F  F10  1  0.113  0.482  0.816  1.0
  F  F11  1  0.601  0.640  0.654  1.0
  F  F12  1  0.619  0.930  0.288  1.0
  F  F13  1  0.885  0.240  0.540  1.0
  F  F14  1  0.115  0.760  0.460  1.0
  F  F15  1  0.381  0.070  0.712  1.0
  F  F16  1  0.399  0.360  0.346  1.0
  F  F17  1  0.887  0.518  0.184  1.0
  F  F18  1  0.111  0.128  0.152  1.0
  F  F19  1  0.618  0.307  0.980  1.0
[/CIF]
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The material structure described by LiFeF3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one F(3), one F(4), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra, and corners with two equivalent Li(2)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-72°. In the second Li site, Li(2) is bonded to one F(1), one F(2), one F(5), and one F(6) atom to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra, corners with four equivalent Fe(2)F6 octahedra, and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 52-66°. There are two inequivalent Fe sites. In the first Fe site, 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 three equivalent Li(1)F4 tetrahedra, corners with three equivalent Li(2)F4 tetrahedra, edges with two equivalent Fe(1)F6 octahedra, and edges with three equivalent Fe(2)F6 octahedra. In the second Fe site, Fe(2) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form distorted FeF6 octahedra that share corners with four equivalent Li(1)F4 tetrahedra, corners with four equivalent Li(2)F4 tetrahedra, and edges with three equivalent Fe(1)F6 octahedra. There are six inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted corner and edge-sharing FLiFe3 tetrahedra. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the fifth F site, F(5) is bonded in a trigonal planar geometry to one Li(1), one Li(2), and one Fe(2) atom. In the sixth F site, F(6) is bonded in a trigonal planar geometry to one Li(1), one Li(2), 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   5.503
_cell_length_b   6.582
_cell_length_c   6.895
_cell_angle_alpha   83.319
_cell_angle_beta   83.663
_cell_angle_gamma   83.845
_symmetry_Int_Tables_number   1
_cell_volume   245.395
_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  0.798  0.695  0.409  1.0
  Li  Li1  1  0.700  0.123  0.767  1.0
  Li  Li2  1  0.300  0.877  0.233  1.0
  Li  Li3  1  0.202  0.305  0.591  1.0
  Fe  Fe4  1  0.746  0.598  0.911  1.0
  Fe  Fe5  1  0.247  0.795  0.718  1.0
  Fe  Fe6  1  0.753  0.205  0.282  1.0
  Fe  Fe7  1  0.254  0.402  0.089  1.0
  F  F8  1  0.382  0.693  0.020  1.0
  F  F9  1  0.889  0.872  0.848  1.0
  F  F10  1  0.113  0.482  0.816  1.0
  F  F11  1  0.601  0.640  0.654  1.0
  F  F12  1  0.619  0.930  0.288  1.0
  F  F13  1  0.885  0.240  0.540  1.0
  F  F14  1  0.115  0.760  0.460  1.0
  F  F15  1  0.381  0.070  0.712  1.0
  F  F16  1  0.399  0.360  0.346  1.0
  F  F17  1  0.887  0.518  0.184  1.0
  F  F18  1  0.111  0.128  0.152  1.0
  F  F19  1  0.618  0.307  0.980  1.0
[/CIF]
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