The crystal structure described by Li3FeF6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. 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 six equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form distorted corner-sharing FLi3Fe tetrahedra. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.161
_cell_length_c   9.261
_cell_angle_alpha   56.399
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.203
_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  0.533  0.741  0.264  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.467  0.259  0.736  1.0
  Li  Li3  1  0.033  0.259  0.236  1.0
  Li  Li4  1  0.967  0.741  0.764  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.089  0.104  0.766  1.0
  F  F9  1  0.315  0.756  0.084  1.0
  F  F10  1  0.327  0.380  0.444  1.0
  F  F11  1  0.827  0.620  0.056  1.0
  F  F12  1  0.815  0.244  0.416  1.0
  F  F13  1  0.589  0.896  0.734  1.0
  F  F14  1  0.411  0.104  0.266  1.0
  F  F15  1  0.185  0.756  0.584  1.0
  F  F16  1  0.173  0.380  0.944  1.0
  F  F17  1  0.673  0.620  0.556  1.0
  F  F18  1  0.685  0.244  0.916  1.0
  F  F19  1  0.911  0.896  0.234  1.0
[/CIF]
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The crystal structure described by Li3FeF6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one F(2), one F(3), and two equivalent F(1) atoms. In the second Li site, Li(2) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form LiF6 octahedra that share corners with six equivalent Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. 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 six equivalent Li(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are three inequivalent F sites. In the first F site, F(1) is bonded to one Li(2), two equivalent Li(1), and one Fe(1) atom to form distorted corner-sharing FLi3Fe tetrahedra. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Fe(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3FeF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.230
_cell_length_b   5.161
_cell_length_c   9.261
_cell_angle_alpha   56.399
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   208.203
_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  0.533  0.741  0.264  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.467  0.259  0.736  1.0
  Li  Li3  1  0.033  0.259  0.236  1.0
  Li  Li4  1  0.967  0.741  0.764  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Fe  Fe6  1  0.000  0.000  0.000  1.0
  Fe  Fe7  1  0.500  0.000  0.500  1.0
  F  F8  1  0.089  0.104  0.766  1.0
  F  F9  1  0.315  0.756  0.084  1.0
  F  F10  1  0.327  0.380  0.444  1.0
  F  F11  1  0.827  0.620  0.056  1.0
  F  F12  1  0.815  0.244  0.416  1.0
  F  F13  1  0.589  0.896  0.734  1.0
  F  F14  1  0.411  0.104  0.266  1.0
  F  F15  1  0.185  0.756  0.584  1.0
  F  F16  1  0.173  0.380  0.944  1.0
  F  F17  1  0.673  0.620  0.556  1.0
  F  F18  1  0.685  0.244  0.916  1.0
  F  F19  1  0.911  0.896  0.234  1.0
[/CIF]
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