The material described by LiFeF3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. Fe(1) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form edge-sharing FeF6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three 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 square co-planar geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.031
_cell_length_b   7.839
_cell_length_c   9.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.406
_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  0.750  0.503  0.814  1.0
  Li  Li1  1  0.250  0.997  0.314  1.0
  Li  Li2  1  0.750  0.003  0.686  1.0
  Li  Li3  1  0.250  0.497  0.186  1.0
  Fe  Fe4  1  0.250  0.691  0.514  1.0
  Fe  Fe5  1  0.750  0.809  0.014  1.0
  Fe  Fe6  1  0.250  0.191  0.986  1.0
  Fe  Fe7  1  0.750  0.309  0.486  1.0
  F  F8  1  0.250  0.474  0.389  1.0
  F  F9  1  0.250  0.675  0.912  1.0
  F  F10  1  0.750  0.650  0.164  1.0
  F  F11  1  0.250  0.850  0.664  1.0
  F  F12  1  0.750  0.825  0.412  1.0
  F  F13  1  0.750  0.026  0.889  1.0
  F  F14  1  0.250  0.974  0.111  1.0
  F  F15  1  0.250  0.175  0.588  1.0
  F  F16  1  0.750  0.150  0.336  1.0
  F  F17  1  0.250  0.350  0.836  1.0
  F  F18  1  0.750  0.325  0.088  1.0
  F  F19  1  0.750  0.526  0.611  1.0
[/CIF]
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The material described by LiFeF3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded in a 5-coordinate geometry to one F(1), two equivalent F(2), and two equivalent F(3) atoms. Fe(1) is bonded to one F(3), two equivalent F(2), and three equivalent F(1) atoms to form edge-sharing FeF6 octahedra. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1) and three 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 square co-planar geometry to two equivalent Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.031
_cell_length_b   7.839
_cell_length_c   9.990
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   237.406
_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  0.750  0.503  0.814  1.0
  Li  Li1  1  0.250  0.997  0.314  1.0
  Li  Li2  1  0.750  0.003  0.686  1.0
  Li  Li3  1  0.250  0.497  0.186  1.0
  Fe  Fe4  1  0.250  0.691  0.514  1.0
  Fe  Fe5  1  0.750  0.809  0.014  1.0
  Fe  Fe6  1  0.250  0.191  0.986  1.0
  Fe  Fe7  1  0.750  0.309  0.486  1.0
  F  F8  1  0.250  0.474  0.389  1.0
  F  F9  1  0.250  0.675  0.912  1.0
  F  F10  1  0.750  0.650  0.164  1.0
  F  F11  1  0.250  0.850  0.664  1.0
  F  F12  1  0.750  0.825  0.412  1.0
  F  F13  1  0.750  0.026  0.889  1.0
  F  F14  1  0.250  0.974  0.111  1.0
  F  F15  1  0.250  0.175  0.588  1.0
  F  F16  1  0.750  0.150  0.336  1.0
  F  F17  1  0.250  0.350  0.836  1.0
  F  F18  1  0.750  0.325  0.088  1.0
  F  F19  1  0.750  0.526  0.611  1.0
[/CIF]
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