The material structure described by Na3La5Cl18 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 6-coordinate geometry to three equivalent Cl(2) and three equivalent Cl(4) atoms. There are three inequivalent La sites. In the first La site, La(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 La site, La(2) is bonded in a 9-coordinate geometry to three equivalent Cl(2), three equivalent Cl(3), and three equivalent Cl(4) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to three equivalent Cl(1) and six equivalent Cl(3) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one La(3) and two equivalent La(1) atoms. In the second Cl site, Cl(2) is bonded to one Na(1), one Na(2), one La(1), and one La(2) atom to form ClNa2La2 tetrahedra that share corners with three equivalent Cl(4)Na3La2 square pyramids, corners with seven equivalent Cl(2)Na2La2 tetrahedra, edges with three equivalent Cl(4)Na3La2 square pyramids, and edges with two equivalent Cl(2)Na2La2 tetrahedra. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to one La(1), one La(2), and one La(3) atom. In the fourth Cl site, Cl(4) is bonded to one Na(1), two equivalent Na(2), and two equivalent La(2) atoms to form distorted ClNa3La2 square pyramids that share corners with two equivalent Cl(4)Na3La2 square pyramids, corners with six equivalent Cl(2)Na2La2 tetrahedra, edges with four equivalent Cl(4)Na3La2 square pyramids, and edges with six equivalent Cl(2)Na2La2 tetrahedra. is represented by the CIF card [CIF]
data_Na3La5Cl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.588
_cell_length_b   7.588
_cell_length_c   13.075
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   651.919
_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  1.000  0.500  1.0
  Na  Na1  1  0.667  0.333  0.357  1.0
  Na  Na2  1  0.667  0.333  0.643  1.0
  La  La3  1  1.000  1.000  0.833  1.0
  La  La4  1  0.000  0.000  0.167  1.0
  La  La5  1  0.333  0.667  0.335  1.0
  La  La6  1  0.333  0.667  1.000  1.0
  La  La7  1  0.333  0.667  0.665  1.0
  Cl  Cl8  1  0.972  0.248  1.000  1.0
  Cl  Cl9  1  0.977  0.252  0.329  1.0
  Cl  Cl10  1  0.977  0.252  0.671  1.0
  Cl  Cl11  1  0.752  0.725  1.000  1.0
  Cl  Cl12  1  0.748  0.725  0.329  1.0
  Cl  Cl13  1  0.748  0.725  0.671  1.0
  Cl  Cl14  1  0.054  0.634  0.834  1.0
  Cl  Cl15  1  0.054  0.634  0.166  1.0
  Cl  Cl16  1  0.043  0.614  0.500  1.0
  Cl  Cl17  1  0.275  0.028  1.000  1.0
  Cl  Cl18  1  0.275  0.023  0.329  1.0
  Cl  Cl19  1  0.275  0.023  0.671  1.0
  Cl  Cl20  1  0.580  0.946  0.834  1.0
  Cl  Cl21  1  0.580  0.946  0.166  1.0
  Cl  Cl22  1  0.571  0.957  0.500  1.0
  Cl  Cl23  1  0.366  0.420  0.834  1.0
  Cl  Cl24  1  0.366  0.420  0.166  1.0
  Cl  Cl25  1  0.386  0.429  0.500  1.0
[/CIF]
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The material structure described by Na3La5Cl18 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 6-coordinate geometry to three equivalent Cl(2) and three equivalent Cl(4) atoms. There are three inequivalent La sites. In the first La site, La(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 La site, La(2) is bonded in a 9-coordinate geometry to three equivalent Cl(2), three equivalent Cl(3), and three equivalent Cl(4) atoms. In the third La site, La(3) is bonded in a 9-coordinate geometry to three equivalent Cl(1) and six equivalent Cl(3) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a trigonal non-coplanar geometry to one La(3) and two equivalent La(1) atoms. In the second Cl site, Cl(2) is bonded to one Na(1), one Na(2), one La(1), and one La(2) atom to form ClNa2La2 tetrahedra that share corners with three equivalent Cl(4)Na3La2 square pyramids, corners with seven equivalent Cl(2)Na2La2 tetrahedra, edges with three equivalent Cl(4)Na3La2 square pyramids, and edges with two equivalent Cl(2)Na2La2 tetrahedra. In the third Cl site, Cl(3) is bonded in a trigonal non-coplanar geometry to one La(1), one La(2), and one La(3) atom. In the fourth Cl site, Cl(4) is bonded to one Na(1), two equivalent Na(2), and two equivalent La(2) atoms to form distorted ClNa3La2 square pyramids that share corners with two equivalent Cl(4)Na3La2 square pyramids, corners with six equivalent Cl(2)Na2La2 tetrahedra, edges with four equivalent Cl(4)Na3La2 square pyramids, and edges with six equivalent Cl(2)Na2La2 tetrahedra. is represented by the CIF card [CIF]
data_Na3La5Cl18
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.588
_cell_length_b   7.588
_cell_length_c   13.075
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.001
_symmetry_Int_Tables_number   1
_cell_volume   651.919
_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  1.000  0.500  1.0
  Na  Na1  1  0.667  0.333  0.357  1.0
  Na  Na2  1  0.667  0.333  0.643  1.0
  La  La3  1  1.000  1.000  0.833  1.0
  La  La4  1  0.000  0.000  0.167  1.0
  La  La5  1  0.333  0.667  0.335  1.0
  La  La6  1  0.333  0.667  1.000  1.0
  La  La7  1  0.333  0.667  0.665  1.0
  Cl  Cl8  1  0.972  0.248  1.000  1.0
  Cl  Cl9  1  0.977  0.252  0.329  1.0
  Cl  Cl10  1  0.977  0.252  0.671  1.0
  Cl  Cl11  1  0.752  0.725  1.000  1.0
  Cl  Cl12  1  0.748  0.725  0.329  1.0
  Cl  Cl13  1  0.748  0.725  0.671  1.0
  Cl  Cl14  1  0.054  0.634  0.834  1.0
  Cl  Cl15  1  0.054  0.634  0.166  1.0
  Cl  Cl16  1  0.043  0.614  0.500  1.0
  Cl  Cl17  1  0.275  0.028  1.000  1.0
  Cl  Cl18  1  0.275  0.023  0.329  1.0
  Cl  Cl19  1  0.275  0.023  0.671  1.0
  Cl  Cl20  1  0.580  0.946  0.834  1.0
  Cl  Cl21  1  0.580  0.946  0.166  1.0
  Cl  Cl22  1  0.571  0.957  0.500  1.0
  Cl  Cl23  1  0.366  0.420  0.834  1.0
  Cl  Cl24  1  0.366  0.420  0.166  1.0
  Cl  Cl25  1  0.386  0.429  0.500  1.0
[/CIF]
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