The material described by NbC2NCl8 is Indium-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four NbC2NCl8 clusters. Nb(1) is bonded in an octahedral geometry to one N(1), one Cl(2), one Cl(4), one Cl(6), and two equivalent Cl(5) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one C(2), one Cl(3), and two equivalent Cl(1) atoms. In the second C site, C(2) is bonded in a linear geometry to one C(1) and one N(1) atom. N(1) is bonded in a linear geometry to one Nb(1) and one C(2) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one C(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Nb(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Nb(1) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbC2NCl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.162
_cell_length_b   6.162
_cell_length_c   16.757
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.495
_symmetry_Int_Tables_number   1
_cell_volume   630.839
_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
  Nb  Nb0  1  0.595  0.405  0.374  1.0
  Nb  Nb1  1  0.405  0.595  0.874  1.0
  C  C2  1  0.934  0.066  0.144  1.0
  C  C3  1  0.066  0.934  0.644  1.0
  C  C4  1  0.845  0.155  0.216  1.0
  C  C5  1  0.155  0.845  0.716  1.0
  N  N6  1  0.772  0.228  0.272  1.0
  N  N7  1  0.228  0.772  0.772  1.0
  Cl  Cl8  1  0.070  0.291  0.089  1.0
  Cl  Cl9  1  0.930  0.709  0.589  1.0
  Cl  Cl10  1  0.709  0.930  0.089  1.0
  Cl  Cl11  1  0.291  0.070  0.589  1.0
  Cl  Cl12  1  0.444  0.556  0.260  1.0
  Cl  Cl13  1  0.556  0.444  0.760  1.0
  Cl  Cl14  1  0.118  0.882  0.172  1.0
  Cl  Cl15  1  0.882  0.118  0.672  1.0
  Cl  Cl16  1  0.419  0.581  0.470  1.0
  Cl  Cl17  1  0.581  0.419  0.970  1.0
  Cl  Cl18  1  0.331  0.096  0.362  1.0
  Cl  Cl19  1  0.669  0.904  0.862  1.0
  Cl  Cl20  1  0.904  0.669  0.362  1.0
  Cl  Cl21  1  0.096  0.331  0.862  1.0
  Cl  Cl22  1  0.796  0.204  0.460  1.0
  Cl  Cl23  1  0.204  0.796  0.960  1.0
[/CIF]
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The material described by NbC2NCl8 is Indium-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four NbC2NCl8 clusters. Nb(1) is bonded in an octahedral geometry to one N(1), one Cl(2), one Cl(4), one Cl(6), and two equivalent Cl(5) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded in a tetrahedral geometry to one C(2), one Cl(3), and two equivalent Cl(1) atoms. In the second C site, C(2) is bonded in a linear geometry to one C(1) and one N(1) atom. N(1) is bonded in a linear geometry to one Nb(1) and one C(2) atom. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one C(1) atom. In the second Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one C(1) atom. In the fourth Cl site, Cl(4) is bonded in a single-bond geometry to one Nb(1) atom. In the fifth Cl site, Cl(5) is bonded in a single-bond geometry to one Nb(1) atom. In the sixth Cl site, Cl(6) is bonded in a single-bond geometry to one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NbC2NCl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.162
_cell_length_b   6.162
_cell_length_c   16.757
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.495
_symmetry_Int_Tables_number   1
_cell_volume   630.839
_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
  Nb  Nb0  1  0.595  0.405  0.374  1.0
  Nb  Nb1  1  0.405  0.595  0.874  1.0
  C  C2  1  0.934  0.066  0.144  1.0
  C  C3  1  0.066  0.934  0.644  1.0
  C  C4  1  0.845  0.155  0.216  1.0
  C  C5  1  0.155  0.845  0.716  1.0
  N  N6  1  0.772  0.228  0.272  1.0
  N  N7  1  0.228  0.772  0.772  1.0
  Cl  Cl8  1  0.070  0.291  0.089  1.0
  Cl  Cl9  1  0.930  0.709  0.589  1.0
  Cl  Cl10  1  0.709  0.930  0.089  1.0
  Cl  Cl11  1  0.291  0.070  0.589  1.0
  Cl  Cl12  1  0.444  0.556  0.260  1.0
  Cl  Cl13  1  0.556  0.444  0.760  1.0
  Cl  Cl14  1  0.118  0.882  0.172  1.0
  Cl  Cl15  1  0.882  0.118  0.672  1.0
  Cl  Cl16  1  0.419  0.581  0.470  1.0
  Cl  Cl17  1  0.581  0.419  0.970  1.0
  Cl  Cl18  1  0.331  0.096  0.362  1.0
  Cl  Cl19  1  0.669  0.904  0.862  1.0
  Cl  Cl20  1  0.904  0.669  0.362  1.0
  Cl  Cl21  1  0.096  0.331  0.862  1.0
  Cl  Cl22  1  0.796  0.204  0.460  1.0
  Cl  Cl23  1  0.204  0.796  0.960  1.0
[/CIF]
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