The material structure described by TiTa6(CS2)3 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Ta(1)C3S3 octahedra and faces with two equivalent Ta(2)C3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one C(1), two equivalent C(2), one S(2), and two equivalent S(1) atoms to form TaC3S3 octahedra that share  a cornercorner with one Ta(2)C3S3 octahedra, corners with two equivalent Ta(1)C3S3 octahedra, corners with three equivalent Ti(1)S6 octahedra, edges with four equivalent Ta(2)C3S3 octahedra, and edges with five equivalent Ta(1)C3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Ta site, Ta(2) is bonded to one C(1), two equivalent C(2), one S(2), and two equivalent S(1) atoms to form TaC3S3 octahedra that share  a cornercorner with one Ta(2)C3S3 octahedra, corners with two equivalent Ta(1)C3S3 octahedra,  an edgeedge with one Ta(2)C3S3 octahedra, edges with eight equivalent Ta(1)C3S3 octahedra, and  a faceface with one Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Ta(2) and four equivalent Ta(1) atoms to form CTa6 octahedra that share corners with two equivalent S(2)Ta3Ti trigonal pyramids, corners with four equivalent S(1)Ta3Ti trigonal pyramids, edges with six equivalent C(2)Ta6 octahedra, edges with two equivalent S(2)Ta3Ti trigonal pyramids, and edges with four equivalent S(1)Ta3Ti trigonal pyramids. In the second C site, C(2) is bonded to two equivalent Ta(2) and four equivalent Ta(1) atoms to form CTa6 octahedra that share corners with two equivalent S(2)Ta3Ti trigonal pyramids, corners with four equivalent S(1)Ta3Ti trigonal pyramids, edges with three equivalent C(1)Ta6 octahedra, edges with three equivalent C(2)Ta6 octahedra, edges with two equivalent S(2)Ta3Ti trigonal pyramids, and edges with four equivalent S(1)Ta3Ti trigonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ti(1), one Ta(2), and two equivalent Ta(1) atoms to form distorted STa3Ti trigonal pyramids that share  a cornercorner with one C(1)Ta6 octahedra, corners with two equivalent C(2)Ta6 octahedra, corners with three equivalent S(2)Ta3Ti trigonal pyramids, corners with four equivalent S(1)Ta3Ti trigonal pyramids,  an edgeedge with one C(1)Ta6 octahedra, edges with two equivalent C(2)Ta6 octahedra,  an edgeedge with one S(1)Ta3Ti trigonal pyramid, and  an edgeedge with one S(2)Ta3Ti trigonal pyramid. The corner-sharing octahedral tilt angles are 10°. In the second S site, S(2) is bonded to one Ti(1), one Ta(2), and two equivalent Ta(1) atoms to form distorted STa3Ti trigonal pyramids that share  a cornercorner with one C(1)Ta6 octahedra, corners with two equivalent C(2)Ta6 octahedra,  a cornercorner with one S(2)Ta3Ti trigonal pyramid, corners with six equivalent S(1)Ta3Ti trigonal pyramids,  an edgeedge with one C(1)Ta6 octahedra, edges with two equivalent C(2)Ta6 octahedra, and edges with two equivalent S(1)Ta3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF card [CIF]
data_Ta6Ti(CS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.738
_cell_length_b   5.738
_cell_length_c   8.861
_cell_angle_alpha   83.793
_cell_angle_beta   83.793
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   246.713
_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  0.456  0.789  0.633  1.0
  Ta  Ta1  1  0.122  0.122  0.632  1.0
  Ta  Ta2  1  0.789  0.456  0.633  1.0
  Ta  Ta3  1  0.544  0.211  0.367  1.0
  Ta  Ta4  1  0.211  0.544  0.367  1.0
  Ta  Ta5  1  0.878  0.878  0.368  1.0
  Ti  Ti6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.500  0.500  0.500  1.0
  C  C8  1  0.168  0.832  0.500  1.0
  C  C9  1  0.832  0.168  0.500  1.0
  S  S10  1  0.606  0.942  0.174  1.0
  S  S11  1  0.278  0.278  0.173  1.0
  S  S12  1  0.942  0.606  0.174  1.0
  S  S13  1  0.394  0.058  0.826  1.0
  S  S14  1  0.058  0.394  0.826  1.0
  S  S15  1  0.722  0.722  0.827  1.0
[/CIF]
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The material structure described by TiTa6(CS2)3 crystallizes in the monoclinic C2/m space group. Ti(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form TiS6 octahedra that share corners with twelve equivalent Ta(1)C3S3 octahedra and faces with two equivalent Ta(2)C3S3 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one C(1), two equivalent C(2), one S(2), and two equivalent S(1) atoms to form TaC3S3 octahedra that share  a cornercorner with one Ta(2)C3S3 octahedra, corners with two equivalent Ta(1)C3S3 octahedra, corners with three equivalent Ti(1)S6 octahedra, edges with four equivalent Ta(2)C3S3 octahedra, and edges with five equivalent Ta(1)C3S3 octahedra. The corner-sharing octahedral tilt angles range from 0-46°. In the second Ta site, Ta(2) is bonded to one C(1), two equivalent C(2), one S(2), and two equivalent S(1) atoms to form TaC3S3 octahedra that share  a cornercorner with one Ta(2)C3S3 octahedra, corners with two equivalent Ta(1)C3S3 octahedra,  an edgeedge with one Ta(2)C3S3 octahedra, edges with eight equivalent Ta(1)C3S3 octahedra, and  a faceface with one Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Ta(2) and four equivalent Ta(1) atoms to form CTa6 octahedra that share corners with two equivalent S(2)Ta3Ti trigonal pyramids, corners with four equivalent S(1)Ta3Ti trigonal pyramids, edges with six equivalent C(2)Ta6 octahedra, edges with two equivalent S(2)Ta3Ti trigonal pyramids, and edges with four equivalent S(1)Ta3Ti trigonal pyramids. In the second C site, C(2) is bonded to two equivalent Ta(2) and four equivalent Ta(1) atoms to form CTa6 octahedra that share corners with two equivalent S(2)Ta3Ti trigonal pyramids, corners with four equivalent S(1)Ta3Ti trigonal pyramids, edges with three equivalent C(1)Ta6 octahedra, edges with three equivalent C(2)Ta6 octahedra, edges with two equivalent S(2)Ta3Ti trigonal pyramids, and edges with four equivalent S(1)Ta3Ti trigonal pyramids. There are two inequivalent S sites. In the first S site, S(1) is bonded to one Ti(1), one Ta(2), and two equivalent Ta(1) atoms to form distorted STa3Ti trigonal pyramids that share  a cornercorner with one C(1)Ta6 octahedra, corners with two equivalent C(2)Ta6 octahedra, corners with three equivalent S(2)Ta3Ti trigonal pyramids, corners with four equivalent S(1)Ta3Ti trigonal pyramids,  an edgeedge with one C(1)Ta6 octahedra, edges with two equivalent C(2)Ta6 octahedra,  an edgeedge with one S(1)Ta3Ti trigonal pyramid, and  an edgeedge with one S(2)Ta3Ti trigonal pyramid. The corner-sharing octahedral tilt angles are 10°. In the second S site, S(2) is bonded to one Ti(1), one Ta(2), and two equivalent Ta(1) atoms to form distorted STa3Ti trigonal pyramids that share  a cornercorner with one C(1)Ta6 octahedra, corners with two equivalent C(2)Ta6 octahedra,  a cornercorner with one S(2)Ta3Ti trigonal pyramid, corners with six equivalent S(1)Ta3Ti trigonal pyramids,  an edgeedge with one C(1)Ta6 octahedra, edges with two equivalent C(2)Ta6 octahedra, and edges with two equivalent S(1)Ta3Ti trigonal pyramids. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF card [CIF]
data_Ta6Ti(CS2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.738
_cell_length_b   5.738
_cell_length_c   8.861
_cell_angle_alpha   83.793
_cell_angle_beta   83.793
_cell_angle_gamma   120.002
_symmetry_Int_Tables_number   1
_cell_volume   246.713
_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  0.456  0.789  0.633  1.0
  Ta  Ta1  1  0.122  0.122  0.632  1.0
  Ta  Ta2  1  0.789  0.456  0.633  1.0
  Ta  Ta3  1  0.544  0.211  0.367  1.0
  Ta  Ta4  1  0.211  0.544  0.367  1.0
  Ta  Ta5  1  0.878  0.878  0.368  1.0
  Ti  Ti6  1  0.000  0.000  0.000  1.0
  C  C7  1  0.500  0.500  0.500  1.0
  C  C8  1  0.168  0.832  0.500  1.0
  C  C9  1  0.832  0.168  0.500  1.0
  S  S10  1  0.606  0.942  0.174  1.0
  S  S11  1  0.278  0.278  0.173  1.0
  S  S12  1  0.942  0.606  0.174  1.0
  S  S13  1  0.394  0.058  0.826  1.0
  S  S14  1  0.058  0.394  0.826  1.0
  S  S15  1  0.722  0.722  0.827  1.0
[/CIF]
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