The material described by LiFeF3 is pyrite-derived structured and crystallizes in the orthorhombic Pbcm space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent Fe(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-73°. 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, corners with eight equivalent Li(1)F4 tetrahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are three 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 to two equivalent Li(1) and two equivalent Fe(1) atoms to form corner-sharing FLi2Fe2 tetrahedra. 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 file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.223
_cell_length_b   4.927
_cell_length_c   7.374
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.122
_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
  F  F0  1  0.500  0.752  0.567  1.0
  F  F1  1  0.500  0.752  0.933  1.0
  F  F2  1  0.000  0.768  0.250  1.0
  F  F3  1  0.500  0.248  0.433  1.0
  F  F4  1  0.500  0.248  0.067  1.0
  F  F5  1  0.000  0.232  0.750  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.000  0.000  0.500  1.0
  Li  Li8  1  0.500  0.532  0.250  1.0
  Li  Li9  1  0.500  0.468  0.750  1.0
[/CIF]
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The material described by LiFeF3 is pyrite-derived structured and crystallizes in the orthorhombic Pbcm space group. Li(1) is bonded to one F(1), one F(3), and two equivalent F(2) atoms to form distorted LiF4 tetrahedra that share corners with eight equivalent Fe(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 54-73°. 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, corners with eight equivalent Li(1)F4 tetrahedra, and edges with two equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are three 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 to two equivalent Li(1) and two equivalent Fe(1) atoms to form corner-sharing FLi2Fe2 tetrahedra. 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 file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.223
_cell_length_b   4.927
_cell_length_c   7.374
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.122
_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
  F  F0  1  0.500  0.752  0.567  1.0
  F  F1  1  0.500  0.752  0.933  1.0
  F  F2  1  0.000  0.768  0.250  1.0
  F  F3  1  0.500  0.248  0.433  1.0
  F  F4  1  0.500  0.248  0.067  1.0
  F  F5  1  0.000  0.232  0.750  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.000  0.000  0.500  1.0
  Li  Li8  1  0.500  0.532  0.250  1.0
  Li  Li9  1  0.500  0.468  0.750  1.0
[/CIF]
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