The material described by Na3DyCl6 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 distorted NaCl6 pentagonal pyramids that share corners with two equivalent Na(2)Cl6 octahedra, corners with two equivalent Dy(1)Cl6 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids, edges with two equivalent Na(2)Cl6 octahedra, edges with two equivalent Dy(1)Cl6 octahedra, and edges with two equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-75°. In the second Na site, Na(2) 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 Dy(1)Cl6 octahedra, corners with four equivalent Na(1)Cl6 pentagonal pyramids, and edges with four equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-46°. Dy(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form DyCl6 octahedra that share corners with six equivalent Na(2)Cl6 octahedra, corners with four equivalent Na(1)Cl6 pentagonal pyramids, and edges with four equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-46°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Na(2), two equivalent Na(1), and one Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(2), two equivalent Na(1), and one Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids. In the third Cl site, Cl(3) is bonded to one Na(2), two equivalent Na(1), and one Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3DyCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.743
_cell_length_b   7.254
_cell_length_c   10.134
_cell_angle_alpha   90.000
_cell_angle_beta   90.722
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   495.662
_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  0.535  0.913  0.246  1.0
  Na  Na1  1  0.965  0.413  0.254  1.0
  Na  Na2  1  0.465  0.087  0.754  1.0
  Na  Na3  1  0.035  0.587  0.746  1.0
  Na  Na4  1  1.000  0.000  0.500  1.0
  Na  Na5  1  0.500  0.500  1.000  1.0
  Dy  Dy6  1  1.000  0.000  1.000  1.0
  Dy  Dy7  1  0.500  0.500  0.500  1.0
  Cl  Cl8  1  0.354  0.561  0.260  1.0
  Cl  Cl9  1  0.146  0.061  0.240  1.0
  Cl  Cl10  1  0.854  0.939  0.760  1.0
  Cl  Cl11  1  0.646  0.439  0.740  1.0
  Cl  Cl12  1  0.683  0.181  0.071  1.0
  Cl  Cl13  1  0.817  0.681  0.429  1.0
  Cl  Cl14  1  0.317  0.819  0.929  1.0
  Cl  Cl15  1  0.183  0.319  0.571  1.0
  Cl  Cl16  1  0.171  0.307  0.922  1.0
  Cl  Cl17  1  0.329  0.807  0.578  1.0
  Cl  Cl18  1  0.829  0.693  0.078  1.0
  Cl  Cl19  1  0.671  0.193  0.422  1.0
[/CIF]
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The material described by Na3DyCl6 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 distorted NaCl6 pentagonal pyramids that share corners with two equivalent Na(2)Cl6 octahedra, corners with two equivalent Dy(1)Cl6 octahedra, corners with two equivalent Na(1)Cl6 pentagonal pyramids, edges with two equivalent Na(2)Cl6 octahedra, edges with two equivalent Dy(1)Cl6 octahedra, and edges with two equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 49-75°. In the second Na site, Na(2) 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 Dy(1)Cl6 octahedra, corners with four equivalent Na(1)Cl6 pentagonal pyramids, and edges with four equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-46°. Dy(1) is bonded to two equivalent Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form DyCl6 octahedra that share corners with six equivalent Na(2)Cl6 octahedra, corners with four equivalent Na(1)Cl6 pentagonal pyramids, and edges with four equivalent Na(1)Cl6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 43-46°. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded to one Na(2), two equivalent Na(1), and one Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids. In the second Cl site, Cl(2) is bonded to one Na(2), two equivalent Na(1), and one Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids. In the third Cl site, Cl(3) is bonded to one Na(2), two equivalent Na(1), and one Dy(1) atom to form a mixture of distorted edge and corner-sharing ClNa3Dy trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na3DyCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.743
_cell_length_b   7.254
_cell_length_c   10.134
_cell_angle_alpha   90.000
_cell_angle_beta   90.722
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   495.662
_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  0.535  0.913  0.246  1.0
  Na  Na1  1  0.965  0.413  0.254  1.0
  Na  Na2  1  0.465  0.087  0.754  1.0
  Na  Na3  1  0.035  0.587  0.746  1.0
  Na  Na4  1  1.000  0.000  0.500  1.0
  Na  Na5  1  0.500  0.500  1.000  1.0
  Dy  Dy6  1  1.000  0.000  1.000  1.0
  Dy  Dy7  1  0.500  0.500  0.500  1.0
  Cl  Cl8  1  0.354  0.561  0.260  1.0
  Cl  Cl9  1  0.146  0.061  0.240  1.0
  Cl  Cl10  1  0.854  0.939  0.760  1.0
  Cl  Cl11  1  0.646  0.439  0.740  1.0
  Cl  Cl12  1  0.683  0.181  0.071  1.0
  Cl  Cl13  1  0.817  0.681  0.429  1.0
  Cl  Cl14  1  0.317  0.819  0.929  1.0
  Cl  Cl15  1  0.183  0.319  0.571  1.0
  Cl  Cl16  1  0.171  0.307  0.922  1.0
  Cl  Cl17  1  0.329  0.807  0.578  1.0
  Cl  Cl18  1  0.829  0.693  0.078  1.0
  Cl  Cl19  1  0.671  0.193  0.422  1.0
[/CIF]
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