The material described by LiFeF3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent Fe(1)F5 trigonal bipyramids, corners with two equivalent Li(1)F4 trigonal pyramids, and  an edgeedge with one Fe(1)F5 trigonal bipyramid. Fe(1) is bonded to one F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF5 trigonal bipyramids that share corners with two equivalent Fe(1)F5 trigonal bipyramids, corners with four equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Fe(1)F5 trigonal bipyramid, and  an edgeedge with one Li(1)F4 trigonal pyramid. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.814
_cell_length_b   8.814
_cell_length_c   8.814
_cell_angle_alpha   111.758
_cell_angle_beta   111.758
_cell_angle_gamma   111.758
_symmetry_Int_Tables_number   1
_cell_volume   477.307
_cell_formula_units_Z   6
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  0.914  0.057  0.722  1.0
  Li  Li1  1  0.943  0.278  0.086  1.0
  Li  Li2  1  0.278  0.086  0.943  1.0
  Li  Li3  1  0.722  0.914  0.057  1.0
  Li  Li4  1  0.057  0.722  0.914  1.0
  Li  Li5  1  0.086  0.943  0.278  1.0
  Fe  Fe6  1  0.990  0.305  0.480  1.0
  Fe  Fe7  1  0.520  0.010  0.695  1.0
  Fe  Fe8  1  0.695  0.520  0.010  1.0
  Fe  Fe9  1  0.305  0.480  0.990  1.0
  Fe  Fe10  1  0.480  0.990  0.305  1.0
  Fe  Fe11  1  0.010  0.695  0.520  1.0
  F  F12  1  0.988  0.883  0.712  1.0
  F  F13  1  0.681  0.087  0.245  1.0
  F  F14  1  0.117  0.288  0.012  1.0
  F  F15  1  0.658  0.998  0.541  1.0
  F  F16  1  0.002  0.459  0.342  1.0
  F  F17  1  0.755  0.319  0.913  1.0
  F  F18  1  0.913  0.755  0.319  1.0
  F  F19  1  0.288  0.012  0.117  1.0
  F  F20  1  0.459  0.342  0.002  1.0
  F  F21  1  0.541  0.658  0.998  1.0
  F  F22  1  0.712  0.988  0.883  1.0
  F  F23  1  0.087  0.245  0.681  1.0
  F  F24  1  0.245  0.681  0.087  1.0
  F  F25  1  0.998  0.541  0.658  1.0
  F  F26  1  0.342  0.002  0.459  1.0
  F  F27  1  0.883  0.712  0.988  1.0
  F  F28  1  0.319  0.913  0.755  1.0
  F  F29  1  0.012  0.117  0.288  1.0
[/CIF]
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The material described by LiFeF3 crystallizes in the trigonal R-3 space group. Li(1) is bonded to one F(2), one F(3), and two equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent Fe(1)F5 trigonal bipyramids, corners with two equivalent Li(1)F4 trigonal pyramids, and  an edgeedge with one Fe(1)F5 trigonal bipyramid. Fe(1) is bonded to one F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF5 trigonal bipyramids that share corners with two equivalent Fe(1)F5 trigonal bipyramids, corners with four equivalent Li(1)F4 trigonal pyramids,  an edgeedge with one Fe(1)F5 trigonal bipyramid, and  an edgeedge with one Li(1)F4 trigonal pyramid. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF card [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.814
_cell_length_b   8.814
_cell_length_c   8.814
_cell_angle_alpha   111.758
_cell_angle_beta   111.758
_cell_angle_gamma   111.758
_symmetry_Int_Tables_number   1
_cell_volume   477.307
_cell_formula_units_Z   6
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  0.914  0.057  0.722  1.0
  Li  Li1  1  0.943  0.278  0.086  1.0
  Li  Li2  1  0.278  0.086  0.943  1.0
  Li  Li3  1  0.722  0.914  0.057  1.0
  Li  Li4  1  0.057  0.722  0.914  1.0
  Li  Li5  1  0.086  0.943  0.278  1.0
  Fe  Fe6  1  0.990  0.305  0.480  1.0
  Fe  Fe7  1  0.520  0.010  0.695  1.0
  Fe  Fe8  1  0.695  0.520  0.010  1.0
  Fe  Fe9  1  0.305  0.480  0.990  1.0
  Fe  Fe10  1  0.480  0.990  0.305  1.0
  Fe  Fe11  1  0.010  0.695  0.520  1.0
  F  F12  1  0.988  0.883  0.712  1.0
  F  F13  1  0.681  0.087  0.245  1.0
  F  F14  1  0.117  0.288  0.012  1.0
  F  F15  1  0.658  0.998  0.541  1.0
  F  F16  1  0.002  0.459  0.342  1.0
  F  F17  1  0.755  0.319  0.913  1.0
  F  F18  1  0.913  0.755  0.319  1.0
  F  F19  1  0.288  0.012  0.117  1.0
  F  F20  1  0.459  0.342  0.002  1.0
  F  F21  1  0.541  0.658  0.998  1.0
  F  F22  1  0.712  0.988  0.883  1.0
  F  F23  1  0.087  0.245  0.681  1.0
  F  F24  1  0.245  0.681  0.087  1.0
  F  F25  1  0.998  0.541  0.658  1.0
  F  F26  1  0.342  0.002  0.459  1.0
  F  F27  1  0.883  0.712  0.988  1.0
  F  F28  1  0.319  0.913  0.755  1.0
  F  F29  1  0.012  0.117  0.288  1.0
[/CIF]
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