The crystal structure described by TeS4(NCl)4 is Indium-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four TeS4(NCl)4 clusters. There are four inequivalent N sites. In the first N site, N(1) is bonded in a bent 150 degrees geometry to one S(1) and one S(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Te(1), one S(1), and one S(3) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one S(2) and one S(4) atom. In the fourth N site, N(4) is bonded in a bent 150 degrees geometry to one S(3) and one S(4) atom. Te(1) is bonded in a square pyramidal geometry to one N(2), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one N(1) and one N(2) atom. In the second S site, S(2) is bonded in a bent 120 degrees geometry to one N(1) and one N(3) atom. In the third S site, S(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. In the fourth S site, S(4) is bonded in a bent 120 degrees geometry to one N(3) and one N(4) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Te(1) atom. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Te(1) atom. In the third Cl site, Cl(4) is bonded in a single-bond geometry to one Te(1) atom. In the fourth Cl site, Cl(2) is bonded in a single-bond geometry to one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TeS4(NCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.237
_cell_length_b   9.237
_cell_length_c   7.598
_cell_angle_alpha   81.632
_cell_angle_beta   81.632
_cell_angle_gamma   84.242
_symmetry_Int_Tables_number   1
_cell_volume   632.471
_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
  Te  Te0  1  0.306  0.051  0.411  1.0
  Te  Te1  1  0.051  0.306  0.911  1.0
  S  S2  1  0.498  0.031  0.992  1.0
  S  S3  1  0.744  0.828  0.117  1.0
  S  S4  1  0.298  0.820  0.099  1.0
  S  S5  1  0.820  0.298  0.599  1.0
  S  S6  1  0.828  0.744  0.617  1.0
  S  S7  1  0.599  0.530  0.730  1.0
  S  S8  1  0.530  0.599  0.230  1.0
  S  S9  1  0.031  0.498  0.492  1.0
  N  N10  1  0.954  0.658  0.505  1.0
  N  N11  1  0.375  0.959  0.156  1.0
  N  N12  1  0.703  0.656  0.742  1.0
  N  N13  1  0.656  0.703  0.242  1.0
  N  N14  1  0.388  0.667  0.150  1.0
  N  N15  1  0.667  0.388  0.650  1.0
  N  N16  1  0.959  0.375  0.656  1.0
  N  N17  1  0.658  0.954  0.005  1.0
  Cl  Cl18  1  0.041  0.054  0.826  1.0
  Cl  Cl19  1  0.792  0.305  0.055  1.0
  Cl  Cl20  1  0.326  0.288  0.198  1.0
  Cl  Cl21  1  0.047  0.573  0.939  1.0
  Cl  Cl22  1  0.305  0.792  0.555  1.0
  Cl  Cl23  1  0.573  0.047  0.439  1.0
  Cl  Cl24  1  0.288  0.326  0.698  1.0
  Cl  Cl25  1  0.054  0.041  0.326  1.0
[/CIF]
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The crystal structure described by TeS4(NCl)4 is Indium-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four TeS4(NCl)4 clusters. There are four inequivalent N sites. In the first N site, N(1) is bonded in a bent 150 degrees geometry to one S(1) and one S(2) atom. In the second N site, N(2) is bonded in a trigonal planar geometry to one Te(1), one S(1), and one S(3) atom. In the third N site, N(3) is bonded in a bent 150 degrees geometry to one S(2) and one S(4) atom. In the fourth N site, N(4) is bonded in a bent 150 degrees geometry to one S(3) and one S(4) atom. Te(1) is bonded in a square pyramidal geometry to one N(2), one Cl(1), one Cl(2), one Cl(3), and one Cl(4) atom. There are four inequivalent S sites. In the first S site, S(1) is bonded in a water-like geometry to one N(1) and one N(2) atom. In the second S site, S(2) is bonded in a bent 120 degrees geometry to one N(1) and one N(3) atom. In the third S site, S(3) is bonded in a water-like geometry to one N(2) and one N(4) atom. In the fourth S site, S(4) is bonded in a bent 120 degrees geometry to one N(3) and one N(4) atom. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Te(1) atom. In the second Cl site, Cl(3) is bonded in a single-bond geometry to one Te(1) atom. In the third Cl site, Cl(4) is bonded in a single-bond geometry to one Te(1) atom. In the fourth Cl site, Cl(2) is bonded in a single-bond geometry to one Te(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TeS4(NCl)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.237
_cell_length_b   9.237
_cell_length_c   7.598
_cell_angle_alpha   81.632
_cell_angle_beta   81.632
_cell_angle_gamma   84.242
_symmetry_Int_Tables_number   1
_cell_volume   632.471
_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
  Te  Te0  1  0.306  0.051  0.411  1.0
  Te  Te1  1  0.051  0.306  0.911  1.0
  S  S2  1  0.498  0.031  0.992  1.0
  S  S3  1  0.744  0.828  0.117  1.0
  S  S4  1  0.298  0.820  0.099  1.0
  S  S5  1  0.820  0.298  0.599  1.0
  S  S6  1  0.828  0.744  0.617  1.0
  S  S7  1  0.599  0.530  0.730  1.0
  S  S8  1  0.530  0.599  0.230  1.0
  S  S9  1  0.031  0.498  0.492  1.0
  N  N10  1  0.954  0.658  0.505  1.0
  N  N11  1  0.375  0.959  0.156  1.0
  N  N12  1  0.703  0.656  0.742  1.0
  N  N13  1  0.656  0.703  0.242  1.0
  N  N14  1  0.388  0.667  0.150  1.0
  N  N15  1  0.667  0.388  0.650  1.0
  N  N16  1  0.959  0.375  0.656  1.0
  N  N17  1  0.658  0.954  0.005  1.0
  Cl  Cl18  1  0.041  0.054  0.826  1.0
  Cl  Cl19  1  0.792  0.305  0.055  1.0
  Cl  Cl20  1  0.326  0.288  0.198  1.0
  Cl  Cl21  1  0.047  0.573  0.939  1.0
  Cl  Cl22  1  0.305  0.792  0.555  1.0
  Cl  Cl23  1  0.573  0.047  0.439  1.0
  Cl  Cl24  1  0.288  0.326  0.698  1.0
  Cl  Cl25  1  0.054  0.041  0.326  1.0
[/CIF]
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