The crystal structure described by Li3CrF6 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4n2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cr(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra,  an edgeedge with one Cr(1)F6 octahedra, and edges with two equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 42-50°. In the second Li site, Li(2) is bonded to four equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent Cr(1)F6 octahedra and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 61°. Cr(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CrF6 octahedra that share corners with eight equivalent Li(1)F6 octahedra, corners with four equivalent Li(2)F4 trigonal pyramids, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Cr(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.851
_cell_length_b   4.851
_cell_length_c   8.909
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.646
_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  0.500  0.000  0.099  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.901  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Li  Li4  1  0.000  0.500  0.599  1.0
  Li  Li5  1  0.500  0.000  0.401  1.0
  Cr  Cr6  1  0.500  0.000  0.750  1.0
  Cr  Cr7  1  0.000  0.500  0.250  1.0
  F  F8  1  0.317  0.799  0.912  1.0
  F  F9  1  0.299  0.817  0.588  1.0
  F  F10  1  0.286  0.786  0.250  1.0
  F  F11  1  0.786  0.714  0.750  1.0
  F  F12  1  0.799  0.683  0.088  1.0
  F  F13  1  0.817  0.701  0.412  1.0
  F  F14  1  0.201  0.317  0.088  1.0
  F  F15  1  0.183  0.299  0.412  1.0
  F  F16  1  0.214  0.286  0.750  1.0
  F  F17  1  0.714  0.214  0.250  1.0
  F  F18  1  0.683  0.201  0.912  1.0
  F  F19  1  0.701  0.183  0.588  1.0
[/CIF]
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The crystal structure described by Li3CrF6 is beta indium sulfide-derived structured and crystallizes in the tetragonal P-4n2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form LiF6 octahedra that share corners with four equivalent Li(1)F6 octahedra, corners with four equivalent Cr(1)F6 octahedra,  an edgeedge with one Li(1)F6 octahedra,  an edgeedge with one Cr(1)F6 octahedra, and edges with two equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 42-50°. In the second Li site, Li(2) is bonded to four equivalent F(1) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent Cr(1)F6 octahedra and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles are 61°. Cr(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CrF6 octahedra that share corners with eight equivalent Li(1)F6 octahedra, corners with four equivalent Li(2)F4 trigonal pyramids, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 42-50°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(1), and one Cr(1) atom. In the second F site, F(2) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Cr(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3CrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.851
_cell_length_b   4.851
_cell_length_c   8.909
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   209.646
_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  0.500  0.000  0.099  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.901  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Li  Li4  1  0.000  0.500  0.599  1.0
  Li  Li5  1  0.500  0.000  0.401  1.0
  Cr  Cr6  1  0.500  0.000  0.750  1.0
  Cr  Cr7  1  0.000  0.500  0.250  1.0
  F  F8  1  0.317  0.799  0.912  1.0
  F  F9  1  0.299  0.817  0.588  1.0
  F  F10  1  0.286  0.786  0.250  1.0
  F  F11  1  0.786  0.714  0.750  1.0
  F  F12  1  0.799  0.683  0.088  1.0
  F  F13  1  0.817  0.701  0.412  1.0
  F  F14  1  0.201  0.317  0.088  1.0
  F  F15  1  0.183  0.299  0.412  1.0
  F  F16  1  0.214  0.286  0.750  1.0
  F  F17  1  0.714  0.214  0.250  1.0
  F  F18  1  0.683  0.201  0.912  1.0
  F  F19  1  0.701  0.183  0.588  1.0
[/CIF]
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