The material structure described by Na3Nd5Cl18 crystallizes in the hexagonal P-6 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to three equivalent Cl(4) and six equivalent Cl(2) atoms. In the second Na site, Na(2) is bonded in a distorted trigonal planar geometry to three equivalent Cl(2) and three equivalent Cl(4) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to three equivalent Cl(1), three equivalent Cl(2), and three equivalent Cl(3) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to three equivalent Cl(1) and six equivalent Cl(3) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to three equivalent Cl(2), three equivalent Cl(3), and three equivalent Cl(4) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. In the second Cl site, Cl(2) is bonded to one Na(1), one Na(2), one Nd(1), and one Nd(3) atom to form a mixture of edge and corner-sharing ClNa2Nd2 tetrahedra. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Nd(2), and one Nd(3) atom. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), and two equivalent Nd(3) atoms. is represented by the CIF file [CIF]
data_Na3Nd5Cl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.575
_cell_length_b   7.575
_cell_length_c   12.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.004
_symmetry_Int_Tables_number   1
_cell_volume   629.457
_cell_formula_units_Z   1
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  1.000  0.999  0.500  1.0
  Na  Na1  1  0.667  0.333  0.333  1.0
  Na  Na2  1  0.667  0.333  0.667  1.0
  Nd  Nd3  1  0.000  0.000  0.833  1.0
  Nd  Nd4  1  0.000  0.000  0.167  1.0
  Nd  Nd5  1  0.333  0.667  0.000  1.0
  Nd  Nd6  1  0.333  0.667  0.336  1.0
  Nd  Nd7  1  0.333  0.667  0.664  1.0
  Cl  Cl8  1  0.974  0.247  0.000  1.0
  Cl  Cl9  1  0.979  0.252  0.328  1.0
  Cl  Cl10  1  0.979  0.252  0.672  1.0
  Cl  Cl11  1  0.753  0.727  0.000  1.0
  Cl  Cl12  1  0.748  0.727  0.328  1.0
  Cl  Cl13  1  0.748  0.727  0.672  1.0
  Cl  Cl14  1  0.055  0.633  0.835  1.0
  Cl  Cl15  1  0.055  0.633  0.165  1.0
  Cl  Cl16  1  0.048  0.616  0.500  1.0
  Cl  Cl17  1  0.273  0.026  0.000  1.0
  Cl  Cl18  1  0.274  0.021  0.328  1.0
  Cl  Cl19  1  0.274  0.021  0.672  1.0
  Cl  Cl20  1  0.579  0.945  0.835  1.0
  Cl  Cl21  1  0.579  0.945  0.165  1.0
  Cl  Cl22  1  0.568  0.952  0.500  1.0
  Cl  Cl23  1  0.367  0.421  0.835  1.0
  Cl  Cl24  1  0.367  0.421  0.165  1.0
  Cl  Cl25  1  0.384  0.432  0.500  1.0
[/CIF]
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The material structure described by Na3Nd5Cl18 crystallizes in the hexagonal P-6 space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 9-coordinate geometry to three equivalent Cl(4) and six equivalent Cl(2) atoms. In the second Na site, Na(2) is bonded in a distorted trigonal planar geometry to three equivalent Cl(2) and three equivalent Cl(4) atoms. There are three inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 9-coordinate geometry to three equivalent Cl(1), three equivalent Cl(2), and three equivalent Cl(3) atoms. In the second Nd site, Nd(2) is bonded in a 9-coordinate geometry to three equivalent Cl(1) and six equivalent Cl(3) atoms. In the third Nd site, Nd(3) is bonded in a 9-coordinate geometry to three equivalent Cl(2), three equivalent Cl(3), and three equivalent Cl(4) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one Nd(2) and two equivalent Nd(1) atoms. In the second Cl site, Cl(2) is bonded to one Na(1), one Na(2), one Nd(1), and one Nd(3) atom to form a mixture of edge and corner-sharing ClNa2Nd2 tetrahedra. In the third Cl site, Cl(3) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Nd(2), and one Nd(3) atom. In the fourth Cl site, Cl(4) is bonded in a 5-coordinate geometry to one Na(1), two equivalent Na(2), and two equivalent Nd(3) atoms. is represented by the CIF file [CIF]
data_Na3Nd5Cl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.575
_cell_length_b   7.575
_cell_length_c   12.666
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.004
_symmetry_Int_Tables_number   1
_cell_volume   629.457
_cell_formula_units_Z   1
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  1.000  0.999  0.500  1.0
  Na  Na1  1  0.667  0.333  0.333  1.0
  Na  Na2  1  0.667  0.333  0.667  1.0
  Nd  Nd3  1  0.000  0.000  0.833  1.0
  Nd  Nd4  1  0.000  0.000  0.167  1.0
  Nd  Nd5  1  0.333  0.667  0.000  1.0
  Nd  Nd6  1  0.333  0.667  0.336  1.0
  Nd  Nd7  1  0.333  0.667  0.664  1.0
  Cl  Cl8  1  0.974  0.247  0.000  1.0
  Cl  Cl9  1  0.979  0.252  0.328  1.0
  Cl  Cl10  1  0.979  0.252  0.672  1.0
  Cl  Cl11  1  0.753  0.727  0.000  1.0
  Cl  Cl12  1  0.748  0.727  0.328  1.0
  Cl  Cl13  1  0.748  0.727  0.672  1.0
  Cl  Cl14  1  0.055  0.633  0.835  1.0
  Cl  Cl15  1  0.055  0.633  0.165  1.0
  Cl  Cl16  1  0.048  0.616  0.500  1.0
  Cl  Cl17  1  0.273  0.026  0.000  1.0
  Cl  Cl18  1  0.274  0.021  0.328  1.0
  Cl  Cl19  1  0.274  0.021  0.672  1.0
  Cl  Cl20  1  0.579  0.945  0.835  1.0
  Cl  Cl21  1  0.579  0.945  0.165  1.0
  Cl  Cl22  1  0.568  0.952  0.500  1.0
  Cl  Cl23  1  0.367  0.421  0.835  1.0
  Cl  Cl24  1  0.367  0.421  0.165  1.0
  Cl  Cl25  1  0.384  0.432  0.500  1.0
[/CIF]
.