The material described by LiFeF4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.475
_cell_length_b   4.660
_cell_length_c   5.557
_cell_angle_alpha   90.000
_cell_angle_beta   114.532
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.977
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.147  0.294  0.842  1.0
  F  F5  1  0.147  0.206  0.342  1.0
  F  F6  1  0.331  0.692  0.637  1.0
  F  F7  1  0.331  0.808  0.137  1.0
  F  F8  1  0.669  0.192  0.863  1.0
  F  F9  1  0.669  0.308  0.363  1.0
  F  F10  1  0.853  0.794  0.658  1.0
  F  F11  1  0.853  0.706  0.158  1.0
[/CIF]
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The material described by LiFeF4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to two equivalent F(1) and four equivalent F(2) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Fe(1)F6 octahedra, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 46-51°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(1) atom. is represented by the CIF card [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.475
_cell_length_b   4.660
_cell_length_c   5.557
_cell_angle_alpha   90.000
_cell_angle_beta   114.532
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.977
_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  0.500  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Fe  Fe2  1  0.000  0.500  0.500  1.0
  Fe  Fe3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.147  0.294  0.842  1.0
  F  F5  1  0.147  0.206  0.342  1.0
  F  F6  1  0.331  0.692  0.637  1.0
  F  F7  1  0.331  0.808  0.137  1.0
  F  F8  1  0.669  0.192  0.863  1.0
  F  F9  1  0.669  0.308  0.363  1.0
  F  F10  1  0.853  0.794  0.658  1.0
  F  F11  1  0.853  0.706  0.158  1.0
[/CIF]
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