The compound described by BaTaS3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with six equivalent Ta(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, and faces with six equivalent Ta(1)S6 octahedra. The corner-sharing octahedral tilt angles are 20°. Ta(1) is bonded to six equivalent S(1) atoms to form TaS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent Ta(1)S6 octahedra. S(1) is bonded to four equivalent Ba(1) and two equivalent Ta(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. is represented by the CIF card [CIF]
data_BaTaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.946
_cell_length_b   6.946
_cell_length_c   5.707
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   238.430
_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
  Ba  Ba0  1  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.662  0.831  0.250  1.0
  S  S5  1  0.831  0.662  0.750  1.0
  S  S6  1  0.169  0.338  0.250  1.0
  S  S7  1  0.831  0.169  0.750  1.0
  S  S8  1  0.338  0.169  0.750  1.0
  S  S9  1  0.169  0.831  0.250  1.0
[/CIF]
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The compound described by BaTaS3 crystallizes in the hexagonal P6_3/mmc space group. Ba(1) is bonded to twelve equivalent S(1) atoms to form BaS12 cuboctahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, corners with six equivalent Ta(1)S6 octahedra, faces with eight equivalent Ba(1)S12 cuboctahedra, and faces with six equivalent Ta(1)S6 octahedra. The corner-sharing octahedral tilt angles are 20°. Ta(1) is bonded to six equivalent S(1) atoms to form TaS6 octahedra that share corners with six equivalent Ba(1)S12 cuboctahedra, faces with six equivalent Ba(1)S12 cuboctahedra, and faces with two equivalent Ta(1)S6 octahedra. S(1) is bonded to four equivalent Ba(1) and two equivalent Ta(1) atoms to form a mixture of distorted face, corner, and edge-sharing SBa4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-69°. is represented by the CIF card [CIF]
data_BaTaS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.946
_cell_length_b   6.946
_cell_length_c   5.707
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   238.430
_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
  Ba  Ba0  1  0.333  0.667  0.750  1.0
  Ba  Ba1  1  0.667  0.333  0.250  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.500  1.0
  S  S4  1  0.662  0.831  0.250  1.0
  S  S5  1  0.831  0.662  0.750  1.0
  S  S6  1  0.169  0.338  0.250  1.0
  S  S7  1  0.831  0.169  0.750  1.0
  S  S8  1  0.338  0.169  0.750  1.0
  S  S9  1  0.169  0.831  0.250  1.0
[/CIF]
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