The material structure described by NaHf4(NCl)4 crystallizes in the monoclinic P2/m space group. Na(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form edge-sharing NaCl6 octahedra. 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 two equivalent N(1), two equivalent N(2), one Cl(1), and two equivalent Cl(2) 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 NHf4 trigonal pyramids that share corners with four equivalent Cl(2)Na2Hf3 square pyramids, corners with two equivalent N(1)Hf4 trigonal pyramids, corners with four equivalent N(2)Hf4 trigonal pyramids,  an edgeedge with one Cl(2)Na2Hf3 square pyramid,  an edgeedge with one N(1)Hf4 trigonal pyramid, and edges with two equivalent N(2)Hf4 trigonal pyramids. In the second N site, N(2) is bonded to two equivalent Hf(1) and two equivalent Hf(2) atoms to form NHf4 trigonal pyramids that share corners with two equivalent Cl(2)Na2Hf3 square pyramids, corners with two equivalent N(2)Hf4 trigonal pyramids, corners with four equivalent N(1)Hf4 trigonal pyramids, edges with two equivalent Cl(2)Na2Hf3 square pyramids,  an edgeedge with one N(2)Hf4 trigonal pyramid, and edges with two equivalent N(1)Hf4 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(2), and two equivalent Hf(1) atoms. In the second Cl site, Cl(2) is bonded to two equivalent Na(1), one Hf(1), and two equivalent Hf(2) atoms to form distorted ClNa2Hf3 square pyramids that share corners with two equivalent Cl(2)Na2Hf3 square pyramids, corners with two equivalent N(2)Hf4 trigonal pyramids, corners with four equivalent N(1)Hf4 trigonal pyramids, edges with three equivalent Cl(2)Na2Hf3 square pyramids,  an edgeedge with one N(1)Hf4 trigonal pyramid, and edges with two equivalent N(2)Hf4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaHf4(NCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.646
_cell_length_b   6.307
_cell_length_c   10.254
_cell_angle_alpha   78.017
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.664
_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  0.500  0.706  0.376  1.0
  Hf  Hf2  1  0.000  0.209  0.381  1.0
  Hf  Hf3  1  0.500  0.294  0.624  1.0
  Hf  Hf4  1  0.000  0.791  0.619  1.0
  N  N5  1  0.500  0.639  0.589  1.0
  N  N6  1  0.000  0.133  0.592  1.0
  N  N7  1  0.500  0.361  0.411  1.0
  N  N8  1  0.000  0.867  0.408  1.0
  Cl  Cl9  1  0.000  0.395  0.816  1.0
  Cl  Cl10  1  0.500  0.890  0.823  1.0
  Cl  Cl11  1  0.000  0.605  0.184  1.0
  Cl  Cl12  1  0.500  0.110  0.177  1.0
[/CIF]
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The material structure described by NaHf4(NCl)4 crystallizes in the monoclinic P2/m space group. Na(1) is bonded to two equivalent Cl(1) and four equivalent Cl(2) atoms to form edge-sharing NaCl6 octahedra. 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 two equivalent N(1), two equivalent N(2), one Cl(1), and two equivalent Cl(2) 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 NHf4 trigonal pyramids that share corners with four equivalent Cl(2)Na2Hf3 square pyramids, corners with two equivalent N(1)Hf4 trigonal pyramids, corners with four equivalent N(2)Hf4 trigonal pyramids,  an edgeedge with one Cl(2)Na2Hf3 square pyramid,  an edgeedge with one N(1)Hf4 trigonal pyramid, and edges with two equivalent N(2)Hf4 trigonal pyramids. In the second N site, N(2) is bonded to two equivalent Hf(1) and two equivalent Hf(2) atoms to form NHf4 trigonal pyramids that share corners with two equivalent Cl(2)Na2Hf3 square pyramids, corners with two equivalent N(2)Hf4 trigonal pyramids, corners with four equivalent N(1)Hf4 trigonal pyramids, edges with two equivalent Cl(2)Na2Hf3 square pyramids,  an edgeedge with one N(2)Hf4 trigonal pyramid, and edges with two equivalent N(1)Hf4 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(2), and two equivalent Hf(1) atoms. In the second Cl site, Cl(2) is bonded to two equivalent Na(1), one Hf(1), and two equivalent Hf(2) atoms to form distorted ClNa2Hf3 square pyramids that share corners with two equivalent Cl(2)Na2Hf3 square pyramids, corners with two equivalent N(2)Hf4 trigonal pyramids, corners with four equivalent N(1)Hf4 trigonal pyramids, edges with three equivalent Cl(2)Na2Hf3 square pyramids,  an edgeedge with one N(1)Hf4 trigonal pyramid, and edges with two equivalent N(2)Hf4 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_NaHf4(NCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.646
_cell_length_b   6.307
_cell_length_c   10.254
_cell_angle_alpha   78.017
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   230.664
_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  0.500  0.706  0.376  1.0
  Hf  Hf2  1  0.000  0.209  0.381  1.0
  Hf  Hf3  1  0.500  0.294  0.624  1.0
  Hf  Hf4  1  0.000  0.791  0.619  1.0
  N  N5  1  0.500  0.639  0.589  1.0
  N  N6  1  0.000  0.133  0.592  1.0
  N  N7  1  0.500  0.361  0.411  1.0
  N  N8  1  0.000  0.867  0.408  1.0
  Cl  Cl9  1  0.000  0.395  0.816  1.0
  Cl  Cl10  1  0.500  0.890  0.823  1.0
  Cl  Cl11  1  0.000  0.605  0.184  1.0
  Cl  Cl12  1  0.500  0.110  0.177  1.0
[/CIF]
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