The material described by Li3YbCl6 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form distorted LiCl4 tetrahedra that share corners with three equivalent Li(3)Cl5 trigonal bipyramids and corners with two equivalent Li(2)Cl4 trigonal pyramids. In the second Li site, Li(2) is bonded to one Cl(1), one Cl(4), one Cl(5), and one Cl(6) atom to form LiCl4 trigonal pyramids that share corners with two equivalent Li(1)Cl4 tetrahedra and corners with four equivalent Li(3)Cl5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one Cl(1), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom to form distorted corner-sharing LiCl5 trigonal bipyramids. Yb(1) is bonded in a 7-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(6) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Yb(1) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Li(1) and one Yb(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Yb(1) atom. In the fourth Cl site, Cl(4) is bonded to one Li(1), one Li(2), one Li(3), and one Yb(1) atom to form distorted edge-sharing ClLi3Yb tetrahedra. In the fifth Cl site, Cl(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one Yb(1) atom. In the sixth Cl site, Cl(6) is bonded to one Li(2), one Li(3), and two equivalent Yb(1) atoms to form distorted ClLi2Yb2 trigonal pyramids that share corners with two equivalent Cl(6)Li2Yb2 trigonal pyramids and edges with two equivalent Cl(4)Li3Yb tetrahedra. is represented by the CIF file [CIF]
data_Li3YbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.158
_cell_length_b   9.955
_cell_length_c   11.370
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   923.376
_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  0.513  0.053  0.136  1.0
  Li  Li1  1  0.828  0.694  0.052  1.0
  Li  Li2  1  0.027  0.039  0.216  1.0
  Li  Li3  1  0.027  0.461  0.716  1.0
  Li  Li4  1  0.828  0.806  0.552  1.0
  Li  Li5  1  0.513  0.447  0.636  1.0
  Li  Li6  1  0.328  0.194  0.448  1.0
  Li  Li7  1  0.013  0.553  0.364  1.0
  Li  Li8  1  0.527  0.539  0.284  1.0
  Li  Li9  1  0.527  0.961  0.784  1.0
  Li  Li10  1  0.013  0.947  0.864  1.0
  Li  Li11  1  0.328  0.306  0.948  1.0
  Yb  Yb12  1  0.778  0.167  0.532  1.0
  Yb  Yb13  1  0.778  0.333  0.032  1.0
  Yb  Yb14  1  0.278  0.667  0.968  1.0
  Yb  Yb15  1  0.278  0.833  0.468  1.0
  Cl  Cl16  1  0.037  0.644  0.560  1.0
  Cl  Cl17  1  0.496  0.685  0.606  1.0
  Cl  Cl18  1  0.255  0.648  0.294  1.0
  Cl  Cl19  1  0.817  0.534  0.208  1.0
  Cl  Cl20  1  0.621  0.743  0.904  1.0
  Cl  Cl21  1  0.970  0.541  0.926  1.0
  Cl  Cl22  1  0.970  0.959  0.426  1.0
  Cl  Cl23  1  0.621  0.757  0.404  1.0
  Cl  Cl24  1  0.817  0.966  0.708  1.0
  Cl  Cl25  1  0.255  0.852  0.794  1.0
  Cl  Cl26  1  0.496  0.815  0.106  1.0
  Cl  Cl27  1  0.037  0.856  0.060  1.0
  Cl  Cl28  1  0.996  0.185  0.894  1.0
  Cl  Cl29  1  0.537  0.144  0.940  1.0
  Cl  Cl30  1  0.755  0.148  0.206  1.0
  Cl  Cl31  1  0.317  0.034  0.292  1.0
  Cl  Cl32  1  0.470  0.041  0.574  1.0
  Cl  Cl33  1  0.121  0.243  0.596  1.0
  Cl  Cl34  1  0.121  0.257  0.096  1.0
  Cl  Cl35  1  0.470  0.459  0.074  1.0
  Cl  Cl36  1  0.317  0.466  0.792  1.0
  Cl  Cl37  1  0.755  0.352  0.706  1.0
  Cl  Cl38  1  0.537  0.356  0.440  1.0
  Cl  Cl39  1  0.996  0.315  0.394  1.0
[/CIF]
.
The material described by Li3YbCl6 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom to form distorted LiCl4 tetrahedra that share corners with three equivalent Li(3)Cl5 trigonal bipyramids and corners with two equivalent Li(2)Cl4 trigonal pyramids. In the second Li site, Li(2) is bonded to one Cl(1), one Cl(4), one Cl(5), and one Cl(6) atom to form LiCl4 trigonal pyramids that share corners with two equivalent Li(1)Cl4 tetrahedra and corners with four equivalent Li(3)Cl5 trigonal bipyramids. In the third Li site, Li(3) is bonded to one Cl(1), one Cl(3), one Cl(4), one Cl(5), and one Cl(6) atom to form distorted corner-sharing LiCl5 trigonal bipyramids. Yb(1) is bonded in a 7-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and two equivalent Cl(6) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one Yb(1) atom. In the second Cl site, Cl(2) is bonded in a 2-coordinate geometry to one Li(1) and one Yb(1) atom. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Li(3), and one Yb(1) atom. In the fourth Cl site, Cl(4) is bonded to one Li(1), one Li(2), one Li(3), and one Yb(1) atom to form distorted edge-sharing ClLi3Yb tetrahedra. In the fifth Cl site, Cl(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one Yb(1) atom. In the sixth Cl site, Cl(6) is bonded to one Li(2), one Li(3), and two equivalent Yb(1) atoms to form distorted ClLi2Yb2 trigonal pyramids that share corners with two equivalent Cl(6)Li2Yb2 trigonal pyramids and edges with two equivalent Cl(4)Li3Yb tetrahedra. is represented by the CIF file [CIF]
data_Li3YbCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.158
_cell_length_b   9.955
_cell_length_c   11.370
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   923.376
_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  0.513  0.053  0.136  1.0
  Li  Li1  1  0.828  0.694  0.052  1.0
  Li  Li2  1  0.027  0.039  0.216  1.0
  Li  Li3  1  0.027  0.461  0.716  1.0
  Li  Li4  1  0.828  0.806  0.552  1.0
  Li  Li5  1  0.513  0.447  0.636  1.0
  Li  Li6  1  0.328  0.194  0.448  1.0
  Li  Li7  1  0.013  0.553  0.364  1.0
  Li  Li8  1  0.527  0.539  0.284  1.0
  Li  Li9  1  0.527  0.961  0.784  1.0
  Li  Li10  1  0.013  0.947  0.864  1.0
  Li  Li11  1  0.328  0.306  0.948  1.0
  Yb  Yb12  1  0.778  0.167  0.532  1.0
  Yb  Yb13  1  0.778  0.333  0.032  1.0
  Yb  Yb14  1  0.278  0.667  0.968  1.0
  Yb  Yb15  1  0.278  0.833  0.468  1.0
  Cl  Cl16  1  0.037  0.644  0.560  1.0
  Cl  Cl17  1  0.496  0.685  0.606  1.0
  Cl  Cl18  1  0.255  0.648  0.294  1.0
  Cl  Cl19  1  0.817  0.534  0.208  1.0
  Cl  Cl20  1  0.621  0.743  0.904  1.0
  Cl  Cl21  1  0.970  0.541  0.926  1.0
  Cl  Cl22  1  0.970  0.959  0.426  1.0
  Cl  Cl23  1  0.621  0.757  0.404  1.0
  Cl  Cl24  1  0.817  0.966  0.708  1.0
  Cl  Cl25  1  0.255  0.852  0.794  1.0
  Cl  Cl26  1  0.496  0.815  0.106  1.0
  Cl  Cl27  1  0.037  0.856  0.060  1.0
  Cl  Cl28  1  0.996  0.185  0.894  1.0
  Cl  Cl29  1  0.537  0.144  0.940  1.0
  Cl  Cl30  1  0.755  0.148  0.206  1.0
  Cl  Cl31  1  0.317  0.034  0.292  1.0
  Cl  Cl32  1  0.470  0.041  0.574  1.0
  Cl  Cl33  1  0.121  0.243  0.596  1.0
  Cl  Cl34  1  0.121  0.257  0.096  1.0
  Cl  Cl35  1  0.470  0.459  0.074  1.0
  Cl  Cl36  1  0.317  0.466  0.792  1.0
  Cl  Cl37  1  0.755  0.352  0.706  1.0
  Cl  Cl38  1  0.537  0.356  0.440  1.0
  Cl  Cl39  1  0.996  0.315  0.394  1.0
[/CIF]
.