The material structure described by Ta5N4Cl17(N2)3 is Indium-derived structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of twelve ammonia atoms and two Ta5N4Cl17 clusters. In each Ta5N4Cl17 cluster, there are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent N(1), one Cl(1), one Cl(2), and two equivalent Cl(3) atoms to form corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 27°. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to four equivalent N(1) and one Cl(4) atom. N(1) is bonded in a distorted T-shaped geometry to one Ta(2) and two equivalent Ta(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Ta(1) atom. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Ta(1) atom. In the third Cl site, Cl(4) is bonded in a single-bond geometry to one Ta(2) atom. In the fourth Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Ta(1) atom. is represented by the CIF file [CIF]
data_Ta5N10Cl17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.632
_cell_length_b   10.632
_cell_length_c   10.632
_cell_angle_alpha   104.816
_cell_angle_beta   104.816
_cell_angle_gamma   119.246
_symmetry_Int_Tables_number   1
_cell_volume   904.670
_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
  Ta  Ta0  1  0.986  0.210  0.223  1.0
  Ta  Ta1  1  0.986  0.763  0.777  1.0
  Ta  Ta2  1  0.210  0.986  0.223  1.0
  Ta  Ta3  1  0.763  0.986  0.777  1.0
  Ta  Ta4  1  0.129  0.129  0.000  1.0
  N  N5  1  0.116  0.116  0.189  1.0
  N  N6  1  0.927  0.927  0.811  1.0
  N  N7  1  0.116  0.927  0.000  1.0
  N  N8  1  0.927  0.116  0.000  1.0
  N  N9  1  0.498  0.498  0.495  1.0
  N  N10  1  0.003  0.003  0.505  1.0
  N  N11  1  0.498  0.003  0.000  1.0
  N  N12  1  0.003  0.498  0.000  1.0
  N  N13  1  0.750  0.250  0.500  1.0
  N  N14  1  0.250  0.750  0.500  1.0
  Cl  Cl15  1  0.217  0.438  0.221  1.0
  Cl  Cl16  1  0.217  0.996  0.779  1.0
  Cl  Cl17  1  0.438  0.217  0.221  1.0
  Cl  Cl18  1  0.996  0.217  0.779  1.0
  Cl  Cl19  1  0.773  0.570  0.796  1.0
  Cl  Cl20  1  0.773  0.977  0.204  1.0
  Cl  Cl21  1  0.570  0.773  0.796  1.0
  Cl  Cl22  1  0.977  0.773  0.204  1.0
  Cl  Cl23  1  0.131  0.334  0.475  1.0
  Cl  Cl24  1  0.859  0.657  0.525  1.0
  Cl  Cl25  1  0.131  0.657  0.797  1.0
  Cl  Cl26  1  0.859  0.334  0.203  1.0
  Cl  Cl27  1  0.334  0.859  0.203  1.0
  Cl  Cl28  1  0.657  0.131  0.797  1.0
  Cl  Cl29  1  0.334  0.131  0.475  1.0
  Cl  Cl30  1  0.657  0.859  0.525  1.0
  Cl  Cl31  1  0.349  0.349  0.000  1.0
[/CIF]
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The material structure described by Ta5N4Cl17(N2)3 is Indium-derived structured and crystallizes in the tetragonal I4mm space group. The structure is zero-dimensional and consists of twelve ammonia atoms and two Ta5N4Cl17 clusters. In each Ta5N4Cl17 cluster, there are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent N(1), one Cl(1), one Cl(2), and two equivalent Cl(3) atoms to form corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 27°. In the second Ta site, Ta(2) is bonded in a 5-coordinate geometry to four equivalent N(1) and one Cl(4) atom. N(1) is bonded in a distorted T-shaped geometry to one Ta(2) and two equivalent Ta(1) atoms. There are four inequivalent Cl sites. In the first Cl site, Cl(2) is bonded in a single-bond geometry to one Ta(1) atom. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Ta(1) atom. In the third Cl site, Cl(4) is bonded in a single-bond geometry to one Ta(2) atom. In the fourth Cl site, Cl(1) is bonded in a distorted single-bond geometry to one Ta(1) atom. is represented by the CIF file [CIF]
data_Ta5N10Cl17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.632
_cell_length_b   10.632
_cell_length_c   10.632
_cell_angle_alpha   104.816
_cell_angle_beta   104.816
_cell_angle_gamma   119.246
_symmetry_Int_Tables_number   1
_cell_volume   904.670
_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
  Ta  Ta0  1  0.986  0.210  0.223  1.0
  Ta  Ta1  1  0.986  0.763  0.777  1.0
  Ta  Ta2  1  0.210  0.986  0.223  1.0
  Ta  Ta3  1  0.763  0.986  0.777  1.0
  Ta  Ta4  1  0.129  0.129  0.000  1.0
  N  N5  1  0.116  0.116  0.189  1.0
  N  N6  1  0.927  0.927  0.811  1.0
  N  N7  1  0.116  0.927  0.000  1.0
  N  N8  1  0.927  0.116  0.000  1.0
  N  N9  1  0.498  0.498  0.495  1.0
  N  N10  1  0.003  0.003  0.505  1.0
  N  N11  1  0.498  0.003  0.000  1.0
  N  N12  1  0.003  0.498  0.000  1.0
  N  N13  1  0.750  0.250  0.500  1.0
  N  N14  1  0.250  0.750  0.500  1.0
  Cl  Cl15  1  0.217  0.438  0.221  1.0
  Cl  Cl16  1  0.217  0.996  0.779  1.0
  Cl  Cl17  1  0.438  0.217  0.221  1.0
  Cl  Cl18  1  0.996  0.217  0.779  1.0
  Cl  Cl19  1  0.773  0.570  0.796  1.0
  Cl  Cl20  1  0.773  0.977  0.204  1.0
  Cl  Cl21  1  0.570  0.773  0.796  1.0
  Cl  Cl22  1  0.977  0.773  0.204  1.0
  Cl  Cl23  1  0.131  0.334  0.475  1.0
  Cl  Cl24  1  0.859  0.657  0.525  1.0
  Cl  Cl25  1  0.131  0.657  0.797  1.0
  Cl  Cl26  1  0.859  0.334  0.203  1.0
  Cl  Cl27  1  0.334  0.859  0.203  1.0
  Cl  Cl28  1  0.657  0.131  0.797  1.0
  Cl  Cl29  1  0.334  0.131  0.475  1.0
  Cl  Cl30  1  0.657  0.859  0.525  1.0
  Cl  Cl31  1  0.349  0.349  0.000  1.0
[/CIF]
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