The material described by NaHf6(NCl)6 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in an octahedral geometry to two equivalent Cl(2) and four equivalent Cl(1) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(2), one Cl(2), and two equivalent Cl(1) atoms. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one N(1), three equivalent N(2), one Cl(2), and two equivalent Cl(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Hf(1) and two equivalent Hf(2) atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. In the second N site, N(2) is bonded to one Hf(1) and three equivalent Hf(2) atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to one Na(1), one Hf(1), and two equivalent Hf(2) atoms. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to one Na(1), one Hf(1), and two equivalent Hf(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaHf6(NCl)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.261
_cell_length_b   6.261
_cell_length_c   10.186
_cell_angle_alpha   84.120
_cell_angle_beta   84.120
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   338.466
_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  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.208  0.208  0.375  1.0
  Hf  Hf2  1  0.542  0.875  0.375  1.0
  Hf  Hf3  1  0.875  0.542  0.375  1.0
  Hf  Hf4  1  0.125  0.458  0.625  1.0
  Hf  Hf5  1  0.458  0.125  0.625  1.0
  Hf  Hf6  1  0.792  0.792  0.625  1.0
  N  N7  1  0.137  0.137  0.589  1.0
  N  N8  1  0.470  0.804  0.589  1.0
  N  N9  1  0.804  0.470  0.589  1.0
  N  N10  1  0.196  0.530  0.411  1.0
  N  N11  1  0.530  0.196  0.411  1.0
  N  N12  1  0.863  0.863  0.411  1.0
  Cl  Cl13  1  0.061  0.727  0.817  1.0
  Cl  Cl14  1  0.395  0.395  0.817  1.0
  Cl  Cl15  1  0.727  0.061  0.817  1.0
  Cl  Cl16  1  0.273  0.939  0.183  1.0
  Cl  Cl17  1  0.605  0.605  0.183  1.0
  Cl  Cl18  1  0.939  0.273  0.183  1.0
[/CIF]
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The material described by NaHf6(NCl)6 crystallizes in the monoclinic C2/m space group. Na(1) is bonded in an octahedral geometry to two equivalent Cl(2) and four equivalent Cl(1) atoms. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 7-coordinate geometry to two equivalent N(1), two equivalent N(2), one Cl(2), and two equivalent Cl(1) atoms. In the second Hf site, Hf(2) is bonded in a 7-coordinate geometry to one N(1), three equivalent N(2), one Cl(2), and two equivalent Cl(1) atoms. There are two inequivalent N sites. In the first N site, N(1) is bonded to two equivalent Hf(1) and two equivalent Hf(2) atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. In the second N site, N(2) is bonded to one Hf(1) and three equivalent Hf(2) atoms to form a mixture of corner and edge-sharing NHf4 trigonal pyramids. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted see-saw-like geometry to one Na(1), one Hf(1), and two equivalent Hf(2) atoms. In the second Cl site, Cl(2) is bonded in a distorted see-saw-like geometry to one Na(1), one Hf(1), and two equivalent Hf(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaHf6(NCl)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.261
_cell_length_b   6.261
_cell_length_c   10.186
_cell_angle_alpha   84.120
_cell_angle_beta   84.120
_cell_angle_gamma   119.998
_symmetry_Int_Tables_number   1
_cell_volume   338.466
_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  0.000  0.000  0.000  1.0
  Hf  Hf1  1  0.208  0.208  0.375  1.0
  Hf  Hf2  1  0.542  0.875  0.375  1.0
  Hf  Hf3  1  0.875  0.542  0.375  1.0
  Hf  Hf4  1  0.125  0.458  0.625  1.0
  Hf  Hf5  1  0.458  0.125  0.625  1.0
  Hf  Hf6  1  0.792  0.792  0.625  1.0
  N  N7  1  0.137  0.137  0.589  1.0
  N  N8  1  0.470  0.804  0.589  1.0
  N  N9  1  0.804  0.470  0.589  1.0
  N  N10  1  0.196  0.530  0.411  1.0
  N  N11  1  0.530  0.196  0.411  1.0
  N  N12  1  0.863  0.863  0.411  1.0
  Cl  Cl13  1  0.061  0.727  0.817  1.0
  Cl  Cl14  1  0.395  0.395  0.817  1.0
  Cl  Cl15  1  0.727  0.061  0.817  1.0
  Cl  Cl16  1  0.273  0.939  0.183  1.0
  Cl  Cl17  1  0.605  0.605  0.183  1.0
  Cl  Cl18  1  0.939  0.273  0.183  1.0
[/CIF]
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