The material structure described by LiFeF3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-63°. There are two inequivalent Fe sites. In the first Fe site, 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)F4 tetrahedra and edges with two equivalent Fe(1)F6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(2) atom. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.094
_cell_length_b   7.094
_cell_length_c   5.716
_cell_angle_alpha   73.836
_cell_angle_beta   73.836
_cell_angle_gamma   79.422
_symmetry_Int_Tables_number   1
_cell_volume   263.571
_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  0.794  0.620  0.294  1.0
  Li  Li1  1  0.620  0.794  0.794  1.0
  Li  Li2  1  0.380  0.206  0.206  1.0
  Li  Li3  1  0.206  0.380  0.706  1.0
  Fe  Fe4  1  0.914  0.086  0.250  1.0
  Fe  Fe5  1  0.294  0.706  0.250  1.0
  Fe  Fe6  1  0.706  0.294  0.750  1.0
  Fe  Fe7  1  0.086  0.914  0.750  1.0
  F  F8  1  0.992  0.805  0.165  1.0
  F  F9  1  0.805  0.992  0.665  1.0
  F  F10  1  0.866  0.339  0.362  1.0
  F  F11  1  0.589  0.694  0.139  1.0
  F  F12  1  0.339  0.866  0.862  1.0
  F  F13  1  0.694  0.589  0.639  1.0
  F  F14  1  0.306  0.411  0.361  1.0
  F  F15  1  0.661  0.134  0.138  1.0
  F  F16  1  0.411  0.306  0.861  1.0
  F  F17  1  0.134  0.661  0.638  1.0
  F  F18  1  0.195  0.008  0.335  1.0
  F  F19  1  0.008  0.195  0.835  1.0
[/CIF]
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The material structure described by LiFeF3 crystallizes in the monoclinic C2/c space group. Li(1) is bonded to one F(1), one F(2), and two equivalent F(3) atoms to form LiF4 tetrahedra that share corners with three equivalent Fe(1)F6 octahedra and corners with two equivalent Li(1)F4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-63°. There are two inequivalent Fe sites. In the first Fe site, 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)F4 tetrahedra and edges with two equivalent Fe(1)F6 octahedra. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(1), one Fe(2), and two equivalent Fe(1) atoms to form a mixture of distorted edge and corner-sharing FLiFe3 tetrahedra. In the second F site, F(2) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Fe(2) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Li(1) and one Fe(2) atom. is represented by the CIF file [CIF]
data_LiFeF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.094
_cell_length_b   7.094
_cell_length_c   5.716
_cell_angle_alpha   73.836
_cell_angle_beta   73.836
_cell_angle_gamma   79.422
_symmetry_Int_Tables_number   1
_cell_volume   263.571
_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  0.794  0.620  0.294  1.0
  Li  Li1  1  0.620  0.794  0.794  1.0
  Li  Li2  1  0.380  0.206  0.206  1.0
  Li  Li3  1  0.206  0.380  0.706  1.0
  Fe  Fe4  1  0.914  0.086  0.250  1.0
  Fe  Fe5  1  0.294  0.706  0.250  1.0
  Fe  Fe6  1  0.706  0.294  0.750  1.0
  Fe  Fe7  1  0.086  0.914  0.750  1.0
  F  F8  1  0.992  0.805  0.165  1.0
  F  F9  1  0.805  0.992  0.665  1.0
  F  F10  1  0.866  0.339  0.362  1.0
  F  F11  1  0.589  0.694  0.139  1.0
  F  F12  1  0.339  0.866  0.862  1.0
  F  F13  1  0.694  0.589  0.639  1.0
  F  F14  1  0.306  0.411  0.361  1.0
  F  F15  1  0.661  0.134  0.138  1.0
  F  F16  1  0.411  0.306  0.861  1.0
  F  F17  1  0.134  0.661  0.638  1.0
  F  F18  1  0.195  0.008  0.335  1.0
  F  F19  1  0.008  0.195  0.835  1.0
[/CIF]
.