The structure described by Li4CrF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted 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 four equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 36-60°. In the second Li site, Li(2) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent Cr(1)F6 octahedra, corners with four equivalent Li(2)F4 trigonal pyramids, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-72°. Cr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CrF6 octahedra that share corners with eight equivalent Li(1)F6 octahedra, corners with eight equivalent Li(2)F4 trigonal pyramids, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-60°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Cr(1) atom. is represented by the CIF file [CIF]
data_Li4CrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.960
_cell_length_b   4.969
_cell_length_c   10.355
_cell_angle_alpha   64.398
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.174
_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  0.515  0.130  0.359  1.0
  Li  Li1  1  0.985  0.746  0.751  1.0
  Li  Li2  1  0.015  0.870  0.141  1.0
  Li  Li3  1  0.515  0.746  0.251  1.0
  Li  Li4  1  0.485  0.254  0.749  1.0
  Li  Li5  1  0.985  0.130  0.859  1.0
  Li  Li6  1  0.015  0.254  0.249  1.0
  Li  Li7  1  0.485  0.870  0.641  1.0
  Cr  Cr8  1  0.500  0.500  0.000  1.0
  Cr  Cr9  1  0.000  0.500  0.500  1.0
  F  F10  1  0.723  0.097  0.188  1.0
  F  F11  1  0.698  0.463  0.830  1.0
  F  F12  1  0.707  0.784  0.506  1.0
  F  F13  1  0.207  0.216  0.994  1.0
  F  F14  1  0.223  0.903  0.312  1.0
  F  F15  1  0.198  0.537  0.670  1.0
  F  F16  1  0.802  0.463  0.330  1.0
  F  F17  1  0.777  0.097  0.688  1.0
  F  F18  1  0.793  0.784  0.006  1.0
  F  F19  1  0.293  0.216  0.494  1.0
  F  F20  1  0.302  0.537  0.170  1.0
  F  F21  1  0.277  0.903  0.812  1.0
[/CIF]
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The structure described by Li4CrF6 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form distorted 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 four equivalent Li(2)F4 trigonal pyramids. The corner-sharing octahedral tilt angles range from 36-60°. In the second Li site, Li(2) is bonded to two equivalent F(1) and two equivalent F(2) atoms to form distorted LiF4 trigonal pyramids that share corners with four equivalent Cr(1)F6 octahedra, corners with four equivalent Li(2)F4 trigonal pyramids, and edges with four equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 67-72°. Cr(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CrF6 octahedra that share corners with eight equivalent Li(1)F6 octahedra, corners with eight equivalent Li(2)F4 trigonal pyramids, and edges with two equivalent Li(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 39-60°. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom. In the second F site, F(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and one Cr(1) atom. In the third F site, F(3) is bonded in a distorted T-shaped geometry to two equivalent Li(1) and one Cr(1) atom. is represented by the CIF file [CIF]
data_Li4CrF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.960
_cell_length_b   4.969
_cell_length_c   10.355
_cell_angle_alpha   64.398
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.174
_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  0.515  0.130  0.359  1.0
  Li  Li1  1  0.985  0.746  0.751  1.0
  Li  Li2  1  0.015  0.870  0.141  1.0
  Li  Li3  1  0.515  0.746  0.251  1.0
  Li  Li4  1  0.485  0.254  0.749  1.0
  Li  Li5  1  0.985  0.130  0.859  1.0
  Li  Li6  1  0.015  0.254  0.249  1.0
  Li  Li7  1  0.485  0.870  0.641  1.0
  Cr  Cr8  1  0.500  0.500  0.000  1.0
  Cr  Cr9  1  0.000  0.500  0.500  1.0
  F  F10  1  0.723  0.097  0.188  1.0
  F  F11  1  0.698  0.463  0.830  1.0
  F  F12  1  0.707  0.784  0.506  1.0
  F  F13  1  0.207  0.216  0.994  1.0
  F  F14  1  0.223  0.903  0.312  1.0
  F  F15  1  0.198  0.537  0.670  1.0
  F  F16  1  0.802  0.463  0.330  1.0
  F  F17  1  0.777  0.097  0.688  1.0
  F  F18  1  0.793  0.784  0.006  1.0
  F  F19  1  0.293  0.216  0.494  1.0
  F  F20  1  0.302  0.537  0.170  1.0
  F  F21  1  0.277  0.903  0.812  1.0
[/CIF]
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