The compound described by LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn 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 six equivalent Fe(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 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   4.644
_cell_length_b   5.024
_cell_length_c   12.011
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.273
_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  0.000  0.750  0.322  1.0
  Li  Li1  1  0.000  0.250  0.678  1.0
  Li  Li2  1  0.500  0.250  0.178  1.0
  Li  Li3  1  0.500  0.750  0.822  1.0
  Fe  Fe4  1  0.000  0.750  0.076  1.0
  Fe  Fe5  1  0.000  0.250  0.924  1.0
  Fe  Fe6  1  0.500  0.750  0.576  1.0
  Fe  Fe7  1  0.500  0.250  0.424  1.0
  F  F8  1  0.228  0.079  0.052  1.0
  F  F9  1  0.228  0.579  0.948  1.0
  F  F10  1  0.234  0.090  0.815  1.0
  F  F11  1  0.234  0.590  0.185  1.0
  F  F12  1  0.266  0.090  0.315  1.0
  F  F13  1  0.266  0.590  0.685  1.0
  F  F14  1  0.272  0.079  0.552  1.0
  F  F15  1  0.272  0.579  0.448  1.0
  F  F16  1  0.728  0.921  0.448  1.0
  F  F17  1  0.728  0.421  0.552  1.0
  F  F18  1  0.734  0.910  0.685  1.0
  F  F19  1  0.734  0.410  0.315  1.0
  F  F20  1  0.766  0.910  0.185  1.0
  F  F21  1  0.766  0.410  0.815  1.0
  F  F22  1  0.772  0.421  0.052  1.0
  F  F23  1  0.772  0.921  0.948  1.0
[/CIF]
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The compound described by LiFeF4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn 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 six equivalent Fe(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. Fe(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form FeF6 octahedra that share corners with six equivalent Li(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 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   4.644
_cell_length_b   5.024
_cell_length_c   12.011
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.273
_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  0.000  0.750  0.322  1.0
  Li  Li1  1  0.000  0.250  0.678  1.0
  Li  Li2  1  0.500  0.250  0.178  1.0
  Li  Li3  1  0.500  0.750  0.822  1.0
  Fe  Fe4  1  0.000  0.750  0.076  1.0
  Fe  Fe5  1  0.000  0.250  0.924  1.0
  Fe  Fe6  1  0.500  0.750  0.576  1.0
  Fe  Fe7  1  0.500  0.250  0.424  1.0
  F  F8  1  0.228  0.079  0.052  1.0
  F  F9  1  0.228  0.579  0.948  1.0
  F  F10  1  0.234  0.090  0.815  1.0
  F  F11  1  0.234  0.590  0.185  1.0
  F  F12  1  0.266  0.090  0.315  1.0
  F  F13  1  0.266  0.590  0.685  1.0
  F  F14  1  0.272  0.079  0.552  1.0
  F  F15  1  0.272  0.579  0.448  1.0
  F  F16  1  0.728  0.921  0.448  1.0
  F  F17  1  0.728  0.421  0.552  1.0
  F  F18  1  0.734  0.910  0.685  1.0
  F  F19  1  0.734  0.410  0.315  1.0
  F  F20  1  0.766  0.910  0.185  1.0
  F  F21  1  0.766  0.410  0.815  1.0
  F  F22  1  0.772  0.421  0.052  1.0
  F  F23  1  0.772  0.921  0.948  1.0
[/CIF]
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