The structure described by ZrCl6(C4N)2 is Fluorite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of six C4N clusters and three ZrCl6 clusters. In each C4N cluster, there are two inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate geometry to one C(2) and one N(1) atom. In the second C site, C(2) is bonded in a rectangular see-saw-like geometry to three equivalent C(1) and one N(1) atom. N(1) is bonded in a 4-coordinate geometry to one C(2) and three equivalent C(1) atoms. In each ZrCl6 cluster, Zr(1) is bonded in an octahedral geometry to three equivalent Cl(1) and three equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Zr(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Zr(1) atom. is represented by the CIF file [CIF]
data_ZrC8(NCl3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.017
_cell_length_b   8.017
_cell_length_c   8.017
_cell_angle_alpha   55.456
_cell_angle_beta   55.456
_cell_angle_gamma   55.456
_symmetry_Int_Tables_number   1
_cell_volume   325.857
_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
  Zr  Zr0  1  0.003  0.003  0.003  1.0
  C  C1  1  0.070  0.353  0.353  1.0
  C  C2  1  0.353  0.353  0.070  1.0
  C  C3  1  0.353  0.070  0.353  1.0
  C  C4  1  0.301  0.301  0.301  1.0
  C  C5  1  0.901  0.660  0.660  1.0
  C  C6  1  0.660  0.660  0.901  1.0
  C  C7  1  0.660  0.901  0.660  1.0
  C  C8  1  0.688  0.688  0.688  1.0
  N  N9  1  0.214  0.214  0.214  1.0
  N  N10  1  0.792  0.792  0.792  1.0
  Cl  Cl11  1  0.762  0.228  0.228  1.0
  Cl  Cl12  1  0.775  0.775  0.235  1.0
  Cl  Cl13  1  0.775  0.235  0.775  1.0
  Cl  Cl14  1  0.235  0.775  0.775  1.0
  Cl  Cl15  1  0.228  0.228  0.762  1.0
  Cl  Cl16  1  0.228  0.762  0.228  1.0
[/CIF]
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The structure described by ZrCl6(C4N)2 is Fluorite structured and crystallizes in the trigonal R3m space group. The structure is zero-dimensional and consists of six C4N clusters and three ZrCl6 clusters. In each C4N cluster, there are two inequivalent C sites. In the first C site, C(1) is bonded in a 2-coordinate geometry to one C(2) and one N(1) atom. In the second C site, C(2) is bonded in a rectangular see-saw-like geometry to three equivalent C(1) and one N(1) atom. N(1) is bonded in a 4-coordinate geometry to one C(2) and three equivalent C(1) atoms. In each ZrCl6 cluster, Zr(1) is bonded in an octahedral geometry to three equivalent Cl(1) and three equivalent Cl(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Zr(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Zr(1) atom. is represented by the CIF file [CIF]
data_ZrC8(NCl3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.017
_cell_length_b   8.017
_cell_length_c   8.017
_cell_angle_alpha   55.456
_cell_angle_beta   55.456
_cell_angle_gamma   55.456
_symmetry_Int_Tables_number   1
_cell_volume   325.857
_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
  Zr  Zr0  1  0.003  0.003  0.003  1.0
  C  C1  1  0.070  0.353  0.353  1.0
  C  C2  1  0.353  0.353  0.070  1.0
  C  C3  1  0.353  0.070  0.353  1.0
  C  C4  1  0.301  0.301  0.301  1.0
  C  C5  1  0.901  0.660  0.660  1.0
  C  C6  1  0.660  0.660  0.901  1.0
  C  C7  1  0.660  0.901  0.660  1.0
  C  C8  1  0.688  0.688  0.688  1.0
  N  N9  1  0.214  0.214  0.214  1.0
  N  N10  1  0.792  0.792  0.792  1.0
  Cl  Cl11  1  0.762  0.228  0.228  1.0
  Cl  Cl12  1  0.775  0.775  0.235  1.0
  Cl  Cl13  1  0.775  0.235  0.775  1.0
  Cl  Cl14  1  0.235  0.775  0.775  1.0
  Cl  Cl15  1  0.228  0.228  0.762  1.0
  Cl  Cl16  1  0.228  0.762  0.228  1.0
[/CIF]
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