The material structure described by Ta6S crystallizes in the triclinic P-1 space group. There are seven inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. In the second Ta site, Ta(2) is bonded in a water-like geometry to one Ta(3), one Ta(7), and two equivalent S(1) atoms. In the third Ta site, Ta(3) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(4), two equivalent Ta(5), two equivalent Ta(6), and two equivalent Ta(7) atoms to form a mixture of face and corner-sharing TaTa12 cuboctahedra. In the fourth Ta site, Ta(4) is bonded in a single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. In the fifth Ta site, Ta(5) is bonded in a water-like geometry to one Ta(3), one Ta(7), and two equivalent S(1) atoms. In the sixth Ta site, Ta(6) is bonded in a single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. In the seventh Ta site, Ta(7) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), two equivalent Ta(4), two equivalent Ta(5), and two equivalent Ta(6) atoms to form a mixture of face and corner-sharing TaTa12 cuboctahedra. S(1) is bonded in a 7-coordinate geometry to one Ta(1), one Ta(4), one Ta(6), two equivalent Ta(2), and two equivalent Ta(5) atoms. is represented by the CIF card [CIF]
data_Ta6S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.249
_cell_length_b   7.555
_cell_length_c   7.553
_cell_angle_alpha   113.898
_cell_angle_beta   98.404
_cell_angle_gamma   109.016
_symmetry_Int_Tables_number   1
_cell_volume   245.126
_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
  Ta  Ta0  1  0.559  0.774  0.591  1.0
  Ta  Ta1  1  0.441  0.226  0.409  1.0
  Ta  Ta2  1  0.003  0.371  0.295  1.0
  Ta  Ta3  1  0.500  0.000  0.000  1.0
  Ta  Ta4  1  0.150  0.721  0.150  1.0
  Ta  Ta5  1  0.228  0.064  0.692  1.0
  Ta  Ta6  1  0.528  0.575  0.864  1.0
  Ta  Ta7  1  0.772  0.936  0.308  1.0
  Ta  Ta8  1  0.850  0.279  0.850  1.0
  Ta  Ta9  1  0.997  0.629  0.705  1.0
  Ta  Ta10  1  0.000  0.000  0.000  1.0
  Ta  Ta11  1  0.472  0.425  0.136  1.0
  S  S12  1  0.072  0.300  0.585  1.0
  S  S13  1  0.928  0.700  0.415  1.0
[/CIF]
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The material structure described by Ta6S crystallizes in the triclinic P-1 space group. There are seven inequivalent Ta sites. In the first Ta site, Ta(1) is bonded in a distorted single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. In the second Ta site, Ta(2) is bonded in a water-like geometry to one Ta(3), one Ta(7), and two equivalent S(1) atoms. In the third Ta site, Ta(3) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(4), two equivalent Ta(5), two equivalent Ta(6), and two equivalent Ta(7) atoms to form a mixture of face and corner-sharing TaTa12 cuboctahedra. In the fourth Ta site, Ta(4) is bonded in a single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. In the fifth Ta site, Ta(5) is bonded in a water-like geometry to one Ta(3), one Ta(7), and two equivalent S(1) atoms. In the sixth Ta site, Ta(6) is bonded in a single-bond geometry to one Ta(3), one Ta(7), and one S(1) atom. In the seventh Ta site, Ta(7) is bonded to two equivalent Ta(1), two equivalent Ta(2), two equivalent Ta(3), two equivalent Ta(4), two equivalent Ta(5), and two equivalent Ta(6) atoms to form a mixture of face and corner-sharing TaTa12 cuboctahedra. S(1) is bonded in a 7-coordinate geometry to one Ta(1), one Ta(4), one Ta(6), two equivalent Ta(2), and two equivalent Ta(5) atoms. is represented by the CIF card [CIF]
data_Ta6S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.249
_cell_length_b   7.555
_cell_length_c   7.553
_cell_angle_alpha   113.898
_cell_angle_beta   98.404
_cell_angle_gamma   109.016
_symmetry_Int_Tables_number   1
_cell_volume   245.126
_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
  Ta  Ta0  1  0.559  0.774  0.591  1.0
  Ta  Ta1  1  0.441  0.226  0.409  1.0
  Ta  Ta2  1  0.003  0.371  0.295  1.0
  Ta  Ta3  1  0.500  0.000  0.000  1.0
  Ta  Ta4  1  0.150  0.721  0.150  1.0
  Ta  Ta5  1  0.228  0.064  0.692  1.0
  Ta  Ta6  1  0.528  0.575  0.864  1.0
  Ta  Ta7  1  0.772  0.936  0.308  1.0
  Ta  Ta8  1  0.850  0.279  0.850  1.0
  Ta  Ta9  1  0.997  0.629  0.705  1.0
  Ta  Ta10  1  0.000  0.000  0.000  1.0
  Ta  Ta11  1  0.472  0.425  0.136  1.0
  S  S12  1  0.072  0.300  0.585  1.0
  S  S13  1  0.928  0.700  0.415  1.0
[/CIF]
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