The compound described by Na3YCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with six equivalent Y(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. Y(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form YCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Y(1) atom. is represented by the CIF file [CIF]
data_Na3YCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.257
_cell_length_b   6.780
_cell_length_c   12.062
_cell_angle_alpha   56.898
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   497.108
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Na  Na1  1  0.000  0.500  0.000  1.0
  Na  Na2  1  0.920  0.289  0.740  1.0
  Na  Na3  1  0.420  0.711  0.760  1.0
  Na  Na4  1  0.080  0.711  0.260  1.0
  Na  Na5  1  0.580  0.289  0.240  1.0
  Y  Y6  1  0.000  0.000  0.500  1.0
  Y  Y7  1  0.500  0.000  0.000  1.0
  Cl  Cl8  1  0.934  0.097  0.259  1.0
  Cl  Cl9  1  0.306  0.251  0.419  1.0
  Cl  Cl10  1  0.806  0.749  0.081  1.0
  Cl  Cl11  1  0.694  0.749  0.581  1.0
  Cl  Cl12  1  0.320  0.616  0.066  1.0
  Cl  Cl13  1  0.820  0.384  0.434  1.0
  Cl  Cl14  1  0.680  0.384  0.934  1.0
  Cl  Cl15  1  0.180  0.616  0.566  1.0
  Cl  Cl16  1  0.066  0.903  0.741  1.0
  Cl  Cl17  1  0.566  0.097  0.759  1.0
  Cl  Cl18  1  0.194  0.251  0.919  1.0
  Cl  Cl19  1  0.434  0.903  0.241  1.0
[/CIF]
.
The compound described by Na3YCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form NaCl6 octahedra that share corners with six equivalent Y(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms. Y(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form YCl6 octahedra that share corners with six equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(1), two equivalent Na(2), and one Y(1) atom to form a mixture of distorted corner and edge-sharing ClNa3Y trigonal pyramids. In the third Cl site, Cl(3) is bonded in a 4-coordinate geometry to one Na(1), two equivalent Na(2), and one Y(1) atom. is represented by the CIF file [CIF]
data_Na3YCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.257
_cell_length_b   6.780
_cell_length_c   12.062
_cell_angle_alpha   56.898
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   497.108
_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
  Na  Na0  1  0.500  0.500  0.500  1.0
  Na  Na1  1  0.000  0.500  0.000  1.0
  Na  Na2  1  0.920  0.289  0.740  1.0
  Na  Na3  1  0.420  0.711  0.760  1.0
  Na  Na4  1  0.080  0.711  0.260  1.0
  Na  Na5  1  0.580  0.289  0.240  1.0
  Y  Y6  1  0.000  0.000  0.500  1.0
  Y  Y7  1  0.500  0.000  0.000  1.0
  Cl  Cl8  1  0.934  0.097  0.259  1.0
  Cl  Cl9  1  0.306  0.251  0.419  1.0
  Cl  Cl10  1  0.806  0.749  0.081  1.0
  Cl  Cl11  1  0.694  0.749  0.581  1.0
  Cl  Cl12  1  0.320  0.616  0.066  1.0
  Cl  Cl13  1  0.820  0.384  0.434  1.0
  Cl  Cl14  1  0.680  0.384  0.934  1.0
  Cl  Cl15  1  0.180  0.616  0.566  1.0
  Cl  Cl16  1  0.066  0.903  0.741  1.0
  Cl  Cl17  1  0.566  0.097  0.759  1.0
  Cl  Cl18  1  0.194  0.251  0.919  1.0
  Cl  Cl19  1  0.434  0.903  0.241  1.0
[/CIF]
.