The compound described by LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form LiF6 octahedra that share corners with eight equivalent Fe(1)F6 octahedra and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. 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 eight equivalent Li(1)F6 octahedra and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.582
_cell_length_b   5.496
_cell_length_c   4.587
_cell_angle_alpha   91.878
_cell_angle_beta   87.751
_cell_angle_gamma   146.472
_symmetry_Int_Tables_number   1
_cell_volume   63.759
_cell_formula_units_Z   1
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  0.505  0.499  0.003  1.0
  Fe  Fe1  1  0.506  0.999  0.504  1.0
  F  F2  1  0.211  0.999  0.800  1.0
  F  F3  1  0.200  0.499  0.698  1.0
  F  F4  1  0.801  0.999  0.209  1.0
  F  F5  1  0.812  0.499  0.311  1.0
[/CIF]
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The compound described by LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Amm2 space group. Li(1) is bonded to one F(2), one F(3), and four equivalent F(1) atoms to form LiF6 octahedra that share corners with eight equivalent Fe(1)F6 octahedra and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. 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 eight equivalent Li(1)F6 octahedra and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar 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 distorted trigonal planar geometry to one Li(1) and two equivalent Fe(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.582
_cell_length_b   5.496
_cell_length_c   4.587
_cell_angle_alpha   91.878
_cell_angle_beta   87.751
_cell_angle_gamma   146.472
_symmetry_Int_Tables_number   1
_cell_volume   63.759
_cell_formula_units_Z   1
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  0.505  0.499  0.003  1.0
  Fe  Fe1  1  0.506  0.999  0.504  1.0
  F  F2  1  0.211  0.999  0.800  1.0
  F  F3  1  0.200  0.499  0.698  1.0
  F  F4  1  0.801  0.999  0.209  1.0
  F  F5  1  0.812  0.499  0.311  1.0
[/CIF]
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