The structure described by LiFeF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiF5 trigonal bipyramids that share corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 15-69°. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra and corners with six equivalent Li(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.094
_cell_length_b   5.095
_cell_length_c   7.545
_cell_angle_alpha   66.562
_cell_angle_beta   113.430
_cell_angle_gamma   110.923
_symmetry_Int_Tables_number   1
_cell_volume   160.166
_cell_formula_units_Z   2
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  0.473  0.473  0.750  1.0
  Li  Li1  1  0.527  0.527  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.191  0.719  0.640  1.0
  F  F5  1  0.747  0.674  0.951  1.0
  F  F6  1  0.281  0.809  0.140  1.0
  F  F7  1  0.125  0.124  0.750  1.0
  F  F8  1  0.675  0.747  0.549  1.0
  F  F9  1  0.325  0.253  0.451  1.0
  F  F10  1  0.875  0.876  0.250  1.0
  F  F11  1  0.719  0.191  0.860  1.0
  F  F12  1  0.253  0.326  0.049  1.0
  F  F13  1  0.809  0.281  0.360  1.0
[/CIF]
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The structure described by LiFeF5 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(3), two equivalent F(1), and two equivalent F(2) atoms to form LiF5 trigonal bipyramids that share corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 15-69°. Fe(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form FeF6 octahedra that share corners with two equivalent Fe(1)F6 octahedra and corners with six equivalent Li(1)F5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 42°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to one Li(1) and one Fe(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Fe(1) atom. In the third F site, F(3) is bonded in a trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_LiFeF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.094
_cell_length_b   5.095
_cell_length_c   7.545
_cell_angle_alpha   66.562
_cell_angle_beta   113.430
_cell_angle_gamma   110.923
_symmetry_Int_Tables_number   1
_cell_volume   160.166
_cell_formula_units_Z   2
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  0.473  0.473  0.750  1.0
  Li  Li1  1  0.527  0.527  0.250  1.0
  Fe  Fe2  1  0.000  0.000  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.191  0.719  0.640  1.0
  F  F5  1  0.747  0.674  0.951  1.0
  F  F6  1  0.281  0.809  0.140  1.0
  F  F7  1  0.125  0.124  0.750  1.0
  F  F8  1  0.675  0.747  0.549  1.0
  F  F9  1  0.325  0.253  0.451  1.0
  F  F10  1  0.875  0.876  0.250  1.0
  F  F11  1  0.719  0.191  0.860  1.0
  F  F12  1  0.253  0.326  0.049  1.0
  F  F13  1  0.809  0.281  0.360  1.0
[/CIF]
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