The material structure described by (Nb2NCl10)2(N2)3 is Indium-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of six ammonia atoms and two Nb2NCl10 clusters. In each Nb2NCl10 cluster, Nb(1) is bonded to one N(1), one Cl(2), and four equivalent Cl(1) atoms to form corner-sharing NbNCl5 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) atom. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(1) atom. is represented by the CIF card [CIF]
data_NbN2Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.085
_cell_length_b   7.085
_cell_length_c   18.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   941.023
_cell_formula_units_Z   4
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  0.500  0.500  0.383  1.0
  Nb  Nb1  1  0.000  0.000  0.883  1.0
  Nb  Nb2  1  0.500  0.500  0.617  1.0
  Nb  Nb3  1  0.000  0.000  0.117  1.0
  N  N4  1  0.500  0.500  0.500  1.0
  N  N5  1  0.000  0.000  0.000  1.0
  N  N6  1  0.500  0.000  0.250  1.0
  N  N7  1  0.000  0.500  0.750  1.0
  N  N8  1  0.000  0.500  0.250  1.0
  N  N9  1  0.500  0.000  0.750  1.0
  N  N10  1  0.500  0.500  0.000  1.0
  N  N11  1  0.000  0.000  0.500  1.0
  Cl  Cl12  1  0.771  0.689  0.399  1.0
  Cl  Cl13  1  0.229  0.311  0.399  1.0
  Cl  Cl14  1  0.729  0.189  0.899  1.0
  Cl  Cl15  1  0.271  0.811  0.899  1.0
  Cl  Cl16  1  0.689  0.229  0.399  1.0
  Cl  Cl17  1  0.311  0.771  0.399  1.0
  Cl  Cl18  1  0.189  0.271  0.899  1.0
  Cl  Cl19  1  0.811  0.729  0.899  1.0
  Cl  Cl20  1  0.229  0.311  0.601  1.0
  Cl  Cl21  1  0.771  0.689  0.601  1.0
  Cl  Cl22  1  0.271  0.811  0.101  1.0
  Cl  Cl23  1  0.729  0.189  0.101  1.0
  Cl  Cl24  1  0.311  0.771  0.601  1.0
  Cl  Cl25  1  0.689  0.229  0.601  1.0
  Cl  Cl26  1  0.811  0.729  0.101  1.0
  Cl  Cl27  1  0.189  0.271  0.101  1.0
  Cl  Cl28  1  0.500  0.500  0.259  1.0
  Cl  Cl29  1  0.000  0.000  0.759  1.0
  Cl  Cl30  1  0.500  0.500  0.741  1.0
  Cl  Cl31  1  0.000  0.000  0.241  1.0
[/CIF]
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The material structure described by (Nb2NCl10)2(N2)3 is Indium-derived structured and crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of six ammonia atoms and two Nb2NCl10 clusters. In each Nb2NCl10 cluster, Nb(1) is bonded to one N(1), one Cl(2), and four equivalent Cl(1) atoms to form corner-sharing NbNCl5 octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a linear geometry to two equivalent Nb(1) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Nb(1) atom. In the second Cl site, Cl(1) is bonded in a single-bond geometry to one Nb(1) atom. is represented by the CIF card [CIF]
data_NbN2Cl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.085
_cell_length_b   7.085
_cell_length_c   18.745
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   941.023
_cell_formula_units_Z   4
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  0.500  0.500  0.383  1.0
  Nb  Nb1  1  0.000  0.000  0.883  1.0
  Nb  Nb2  1  0.500  0.500  0.617  1.0
  Nb  Nb3  1  0.000  0.000  0.117  1.0
  N  N4  1  0.500  0.500  0.500  1.0
  N  N5  1  0.000  0.000  0.000  1.0
  N  N6  1  0.500  0.000  0.250  1.0
  N  N7  1  0.000  0.500  0.750  1.0
  N  N8  1  0.000  0.500  0.250  1.0
  N  N9  1  0.500  0.000  0.750  1.0
  N  N10  1  0.500  0.500  0.000  1.0
  N  N11  1  0.000  0.000  0.500  1.0
  Cl  Cl12  1  0.771  0.689  0.399  1.0
  Cl  Cl13  1  0.229  0.311  0.399  1.0
  Cl  Cl14  1  0.729  0.189  0.899  1.0
  Cl  Cl15  1  0.271  0.811  0.899  1.0
  Cl  Cl16  1  0.689  0.229  0.399  1.0
  Cl  Cl17  1  0.311  0.771  0.399  1.0
  Cl  Cl18  1  0.189  0.271  0.899  1.0
  Cl  Cl19  1  0.811  0.729  0.899  1.0
  Cl  Cl20  1  0.229  0.311  0.601  1.0
  Cl  Cl21  1  0.771  0.689  0.601  1.0
  Cl  Cl22  1  0.271  0.811  0.101  1.0
  Cl  Cl23  1  0.729  0.189  0.101  1.0
  Cl  Cl24  1  0.311  0.771  0.601  1.0
  Cl  Cl25  1  0.689  0.229  0.601  1.0
  Cl  Cl26  1  0.811  0.729  0.101  1.0
  Cl  Cl27  1  0.189  0.271  0.101  1.0
  Cl  Cl28  1  0.500  0.500  0.259  1.0
  Cl  Cl29  1  0.000  0.000  0.759  1.0
  Cl  Cl30  1  0.500  0.500  0.741  1.0
  Cl  Cl31  1  0.000  0.000  0.241  1.0
[/CIF]
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