The material described by BaTh2S5 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and three equivalent S(5) atoms. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Th site, Th(2) is bonded to one S(2), one S(3), one S(4), two equivalent S(1), and two equivalent S(5) atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Th(1) and two equivalent Th(2) atoms to form distorted STh4 tetrahedra that share corners with four equivalent S(2)Ba2Th3 square pyramids, corners with two equivalent S(1)Th4 tetrahedra, corners with two equivalent S(3)Ba2Th3 trigonal bipyramids, corners with two equivalent S(4)Ba2Th3 trigonal bipyramids,  an edgeedge with one S(2)Ba2Th3 square pyramid,  an edgeedge with one S(1)Th4 tetrahedra, edges with two equivalent S(3)Ba2Th3 trigonal bipyramids, and edges with two equivalent S(4)Ba2Th3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1), one Th(2), and two equivalent Th(1) atoms to form distorted SBa2Th3 square pyramids that share corners with four equivalent S(1)Th4 tetrahedra, corners with four equivalent S(4)Ba2Th3 trigonal bipyramids, corners with five equivalent S(3)Ba2Th3 trigonal bipyramids, edges with two equivalent S(2)Ba2Th3 square pyramids,  an edgeedge with one S(1)Th4 tetrahedra,  an edgeedge with one S(4)Ba2Th3 trigonal bipyramid, edges with two equivalent S(3)Ba2Th3 trigonal bipyramids, and  a faceface with one S(4)Ba2Th3 trigonal bipyramid. In the third S site, S(3) is bonded to two equivalent Ba(1), one Th(2), and two equivalent Th(1) atoms to form distorted SBa2Th3 trigonal bipyramids that share corners with five equivalent S(2)Ba2Th3 square pyramids, corners with two equivalent S(1)Th4 tetrahedra,  a cornercorner with one S(4)Ba2Th3 trigonal bipyramid, corners with four equivalent S(3)Ba2Th3 trigonal bipyramids, edges with two equivalent S(2)Ba2Th3 square pyramids, edges with two equivalent S(1)Th4 tetrahedra, and edges with four equivalent S(4)Ba2Th3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1), one Th(2), and two equivalent Th(1) atoms to form distorted SBa2Th3 trigonal bipyramids that share corners with four equivalent S(2)Ba2Th3 square pyramids, corners with two equivalent S(1)Th4 tetrahedra,  a cornercorner with one S(3)Ba2Th3 trigonal bipyramid, corners with four equivalent S(4)Ba2Th3 trigonal bipyramids,  an edgeedge with one S(2)Ba2Th3 square pyramid, edges with two equivalent S(1)Th4 tetrahedra, edges with four equivalent S(3)Ba2Th3 trigonal bipyramids, and  a faceface with one S(2)Ba2Th3 square pyramid. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Th(2) atoms. is represented by the CIF card [CIF]
data_BaTh2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.695
_cell_length_b   8.673
_cell_length_c   12.192
_cell_angle_alpha   89.607
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   813.588
_cell_formula_units_Z   4
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  0.051  0.490  0.332  1.0
  Ba  Ba1  1  0.551  0.510  0.168  1.0
  Ba  Ba2  1  0.949  0.510  0.668  1.0
  Ba  Ba3  1  0.449  0.490  0.832  1.0
  Th  Th4  1  0.020  0.998  0.321  1.0
  Th  Th5  1  0.520  0.002  0.179  1.0
  Th  Th6  1  0.980  0.002  0.679  1.0
  Th  Th7  1  0.480  0.998  0.821  1.0
  Th  Th8  1  0.068  0.753  0.008  1.0
  Th  Th9  1  0.568  0.247  0.492  1.0
  Th  Th10  1  0.932  0.247  0.992  1.0
  Th  Th11  1  0.432  0.753  0.508  1.0
  S  S12  1  0.660  0.960  0.398  1.0
  S  S13  1  0.160  0.040  0.102  1.0
  S  S14  1  0.340  0.040  0.602  1.0
  S  S15  1  0.840  0.960  0.898  1.0
  S  S16  1  0.450  0.791  0.002  1.0
  S  S17  1  0.950  0.209  0.498  1.0
  S  S18  1  0.550  0.209  0.998  1.0
  S  S19  1  0.050  0.791  0.502  1.0
  S  S20  1  0.834  0.785  0.187  1.0
  S  S21  1  0.334  0.215  0.313  1.0
  S  S22  1  0.166  0.215  0.813  1.0
  S  S23  1  0.666  0.785  0.687  1.0
  S  S24  1  0.309  0.774  0.285  1.0
  S  S25  1  0.809  0.226  0.215  1.0
  S  S26  1  0.691  0.226  0.715  1.0
  S  S27  1  0.191  0.774  0.785  1.0
  S  S28  1  0.175  0.465  0.077  1.0
  S  S29  1  0.675  0.535  0.423  1.0
  S  S30  1  0.825  0.535  0.923  1.0
  S  S31  1  0.325  0.465  0.577  1.0
[/CIF]
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The material described by BaTh2S5 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 9-coordinate geometry to two equivalent S(2), two equivalent S(3), two equivalent S(4), and three equivalent S(5) atoms. There are two inequivalent Th sites. In the first Th site, Th(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. In the second Th site, Th(2) is bonded to one S(2), one S(3), one S(4), two equivalent S(1), and two equivalent S(5) atoms to form distorted edge-sharing ThS7 pentagonal bipyramids. There are five inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Th(1) and two equivalent Th(2) atoms to form distorted STh4 tetrahedra that share corners with four equivalent S(2)Ba2Th3 square pyramids, corners with two equivalent S(1)Th4 tetrahedra, corners with two equivalent S(3)Ba2Th3 trigonal bipyramids, corners with two equivalent S(4)Ba2Th3 trigonal bipyramids,  an edgeedge with one S(2)Ba2Th3 square pyramid,  an edgeedge with one S(1)Th4 tetrahedra, edges with two equivalent S(3)Ba2Th3 trigonal bipyramids, and edges with two equivalent S(4)Ba2Th3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ba(1), one Th(2), and two equivalent Th(1) atoms to form distorted SBa2Th3 square pyramids that share corners with four equivalent S(1)Th4 tetrahedra, corners with four equivalent S(4)Ba2Th3 trigonal bipyramids, corners with five equivalent S(3)Ba2Th3 trigonal bipyramids, edges with two equivalent S(2)Ba2Th3 square pyramids,  an edgeedge with one S(1)Th4 tetrahedra,  an edgeedge with one S(4)Ba2Th3 trigonal bipyramid, edges with two equivalent S(3)Ba2Th3 trigonal bipyramids, and  a faceface with one S(4)Ba2Th3 trigonal bipyramid. In the third S site, S(3) is bonded to two equivalent Ba(1), one Th(2), and two equivalent Th(1) atoms to form distorted SBa2Th3 trigonal bipyramids that share corners with five equivalent S(2)Ba2Th3 square pyramids, corners with two equivalent S(1)Th4 tetrahedra,  a cornercorner with one S(4)Ba2Th3 trigonal bipyramid, corners with four equivalent S(3)Ba2Th3 trigonal bipyramids, edges with two equivalent S(2)Ba2Th3 square pyramids, edges with two equivalent S(1)Th4 tetrahedra, and edges with four equivalent S(4)Ba2Th3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1), one Th(2), and two equivalent Th(1) atoms to form distorted SBa2Th3 trigonal bipyramids that share corners with four equivalent S(2)Ba2Th3 square pyramids, corners with two equivalent S(1)Th4 tetrahedra,  a cornercorner with one S(3)Ba2Th3 trigonal bipyramid, corners with four equivalent S(4)Ba2Th3 trigonal bipyramids,  an edgeedge with one S(2)Ba2Th3 square pyramid, edges with two equivalent S(1)Th4 tetrahedra, edges with four equivalent S(3)Ba2Th3 trigonal bipyramids, and  a faceface with one S(2)Ba2Th3 square pyramid. In the fifth S site, S(5) is bonded in a 5-coordinate geometry to three equivalent Ba(1) and two equivalent Th(2) atoms. is represented by the CIF card [CIF]
data_BaTh2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.695
_cell_length_b   8.673
_cell_length_c   12.192
_cell_angle_alpha   89.607
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   813.588
_cell_formula_units_Z   4
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  0.051  0.490  0.332  1.0
  Ba  Ba1  1  0.551  0.510  0.168  1.0
  Ba  Ba2  1  0.949  0.510  0.668  1.0
  Ba  Ba3  1  0.449  0.490  0.832  1.0
  Th  Th4  1  0.020  0.998  0.321  1.0
  Th  Th5  1  0.520  0.002  0.179  1.0
  Th  Th6  1  0.980  0.002  0.679  1.0
  Th  Th7  1  0.480  0.998  0.821  1.0
  Th  Th8  1  0.068  0.753  0.008  1.0
  Th  Th9  1  0.568  0.247  0.492  1.0
  Th  Th10  1  0.932  0.247  0.992  1.0
  Th  Th11  1  0.432  0.753  0.508  1.0
  S  S12  1  0.660  0.960  0.398  1.0
  S  S13  1  0.160  0.040  0.102  1.0
  S  S14  1  0.340  0.040  0.602  1.0
  S  S15  1  0.840  0.960  0.898  1.0
  S  S16  1  0.450  0.791  0.002  1.0
  S  S17  1  0.950  0.209  0.498  1.0
  S  S18  1  0.550  0.209  0.998  1.0
  S  S19  1  0.050  0.791  0.502  1.0
  S  S20  1  0.834  0.785  0.187  1.0
  S  S21  1  0.334  0.215  0.313  1.0
  S  S22  1  0.166  0.215  0.813  1.0
  S  S23  1  0.666  0.785  0.687  1.0
  S  S24  1  0.309  0.774  0.285  1.0
  S  S25  1  0.809  0.226  0.215  1.0
  S  S26  1  0.691  0.226  0.715  1.0
  S  S27  1  0.191  0.774  0.785  1.0
  S  S28  1  0.175  0.465  0.077  1.0
  S  S29  1  0.675  0.535  0.423  1.0
  S  S30  1  0.825  0.535  0.923  1.0
  S  S31  1  0.325  0.465  0.577  1.0
[/CIF]
.