The compound described by Na2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. 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 four equivalent U(1)Cl6 octahedra,  an edgeedge with one U(2)Cl6 octahedra, and edges with three equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. There are two inequivalent U sites. In the first U site, U(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form UCl6 octahedra that share corners with twelve equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. In the second U site, U(2) is bonded to six equivalent Cl(3) atoms to form UCl6 octahedra that share edges with six equivalent Na(1)Cl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one U(1) atom. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one U(1) atom. In the third Cl site, Cl(3) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one U(2) atom. is represented by the CIF file [CIF]
data_Na2UCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.116
_cell_length_b   12.116
_cell_length_c   6.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   796.632
_cell_formula_units_Z   3
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  0.660  0.000  0.000  1.0
  Na  Na1  1  0.340  0.000  0.000  1.0
  Na  Na2  1  0.000  0.660  0.000  1.0
  Na  Na3  1  0.660  0.660  0.000  1.0
  Na  Na4  1  0.340  0.340  0.000  1.0
  Na  Na5  1  0.000  0.340  0.000  1.0
  U  U6  1  0.667  0.333  0.505  1.0
  U  U7  1  0.333  0.667  0.495  1.0
  U  U8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.564  0.127  0.750  1.0
  Cl  Cl10  1  0.770  0.230  0.267  1.0
  Cl  Cl11  1  0.789  0.895  0.227  1.0
  Cl  Cl12  1  0.436  0.564  0.250  1.0
  Cl  Cl13  1  0.770  0.540  0.267  1.0
  Cl  Cl14  1  0.105  0.211  0.227  1.0
  Cl  Cl15  1  0.230  0.770  0.733  1.0
  Cl  Cl16  1  0.564  0.436  0.750  1.0
  Cl  Cl17  1  0.230  0.460  0.733  1.0
  Cl  Cl18  1  0.127  0.564  0.250  1.0
  Cl  Cl19  1  0.211  0.105  0.773  1.0
  Cl  Cl20  1  0.105  0.895  0.227  1.0
  Cl  Cl21  1  0.540  0.770  0.733  1.0
  Cl  Cl22  1  0.436  0.873  0.250  1.0
  Cl  Cl23  1  0.895  0.105  0.773  1.0
  Cl  Cl24  1  0.873  0.436  0.750  1.0
  Cl  Cl25  1  0.460  0.230  0.267  1.0
  Cl  Cl26  1  0.895  0.789  0.773  1.0
[/CIF]
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The compound described by Na2UCl6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-3m1 space group. 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 four equivalent U(1)Cl6 octahedra,  an edgeedge with one U(2)Cl6 octahedra, and edges with three equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. There are two inequivalent U sites. In the first U site, U(1) is bonded to three equivalent Cl(1) and three equivalent Cl(2) atoms to form UCl6 octahedra that share corners with twelve equivalent Na(1)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 45-47°. In the second U site, U(2) is bonded to six equivalent Cl(3) atoms to form UCl6 octahedra that share edges with six equivalent Na(1)Cl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one U(1) atom. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one U(1) atom. In the third Cl site, Cl(3) is bonded in a distorted T-shaped geometry to two equivalent Na(1) and one U(2) atom. is represented by the CIF file [CIF]
data_Na2UCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.116
_cell_length_b   12.116
_cell_length_c   6.266
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   796.632
_cell_formula_units_Z   3
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  0.660  0.000  0.000  1.0
  Na  Na1  1  0.340  0.000  0.000  1.0
  Na  Na2  1  0.000  0.660  0.000  1.0
  Na  Na3  1  0.660  0.660  0.000  1.0
  Na  Na4  1  0.340  0.340  0.000  1.0
  Na  Na5  1  0.000  0.340  0.000  1.0
  U  U6  1  0.667  0.333  0.505  1.0
  U  U7  1  0.333  0.667  0.495  1.0
  U  U8  1  0.000  0.000  0.000  1.0
  Cl  Cl9  1  0.564  0.127  0.750  1.0
  Cl  Cl10  1  0.770  0.230  0.267  1.0
  Cl  Cl11  1  0.789  0.895  0.227  1.0
  Cl  Cl12  1  0.436  0.564  0.250  1.0
  Cl  Cl13  1  0.770  0.540  0.267  1.0
  Cl  Cl14  1  0.105  0.211  0.227  1.0
  Cl  Cl15  1  0.230  0.770  0.733  1.0
  Cl  Cl16  1  0.564  0.436  0.750  1.0
  Cl  Cl17  1  0.230  0.460  0.733  1.0
  Cl  Cl18  1  0.127  0.564  0.250  1.0
  Cl  Cl19  1  0.211  0.105  0.773  1.0
  Cl  Cl20  1  0.105  0.895  0.227  1.0
  Cl  Cl21  1  0.540  0.770  0.733  1.0
  Cl  Cl22  1  0.436  0.873  0.250  1.0
  Cl  Cl23  1  0.895  0.105  0.773  1.0
  Cl  Cl24  1  0.873  0.436  0.750  1.0
  Cl  Cl25  1  0.460  0.230  0.267  1.0
  Cl  Cl26  1  0.895  0.789  0.773  1.0
[/CIF]
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