The compound described by Cs2TeS3 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Te(2), one S(1), one S(4), one S(6), two equivalent S(2), and two equivalent S(3) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(6), and two equivalent S(5) atoms. In the third Cs site, Cs(3) is bonded to one S(1), one S(2), one S(3), one S(5), one S(6), and two equivalent S(4) atoms to form distorted edge-sharing CsS7 pentagonal bipyramids. In the fourth Cs site, Cs(4) is bonded in a 7-coordinate geometry to one S(2), one S(3), one S(4), one S(6), two equivalent S(1), and two equivalent S(5) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. In the second Te site, Te(2) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one S(4), one S(5), and one S(6) atom. There are six inequivalent S sites. In the first S site, S(3) is bonded in a 6-coordinate geometry to one Cs(2), one Cs(3), one Cs(4), two equivalent Cs(1), and one Te(1) atom. In the second S site, S(4) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(4), two equivalent Cs(3), and one Te(2) atom. In the third S site, S(5) is bonded in a 6-coordinate geometry to one Cs(3), two equivalent Cs(2), two equivalent Cs(4), and one Te(2) atom. In the fourth S site, S(6) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Cs(4), and one Te(2) atom. In the fifth S site, S(1) is bonded to one Cs(1), one Cs(2), one Cs(3), two equivalent Cs(4), and one Te(1) atom to form a mixture of distorted corner and face-sharing SCs5Te octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the sixth S site, S(2) is bonded to one Cs(2), one Cs(3), one Cs(4), two equivalent Cs(1), and one Te(1) atom to form a mixture of distorted corner, face, and edge-sharing SCs5Te octahedra. The corner-sharing octahedral tilt angles are 44°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2TeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.043
_cell_length_b   10.285
_cell_length_c   17.645
_cell_angle_alpha   55.498
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1950.632
_cell_formula_units_Z   8
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
  Cs  Cs0  1  0.912  0.697  0.877  1.0
  Cs  Cs1  1  0.588  0.697  0.377  1.0
  Cs  Cs2  1  0.088  0.303  0.123  1.0
  Cs  Cs3  1  0.412  0.303  0.623  1.0
  Cs  Cs4  1  0.728  0.878  0.084  1.0
  Cs  Cs5  1  0.772  0.878  0.584  1.0
  Cs  Cs6  1  0.272  0.122  0.916  1.0
  Cs  Cs7  1  0.228  0.122  0.416  1.0
  Cs  Cs8  1  0.851  0.381  0.599  1.0
  Cs  Cs9  1  0.649  0.381  0.099  1.0
  Cs  Cs10  1  0.149  0.619  0.401  1.0
  Cs  Cs11  1  0.351  0.619  0.901  1.0
  Cs  Cs12  1  0.634  0.332  0.849  1.0
  Cs  Cs13  1  0.866  0.332  0.349  1.0
  Cs  Cs14  1  0.366  0.668  0.151  1.0
  Cs  Cs15  1  0.134  0.668  0.651  1.0
  Te  Te16  1  0.964  0.295  0.885  1.0
  Te  Te17  1  0.536  0.295  0.385  1.0
  Te  Te18  1  0.036  0.705  0.115  1.0
  Te  Te19  1  0.464  0.705  0.615  1.0
  Te  Te20  1  0.610  0.949  0.804  1.0
  Te  Te21  1  0.890  0.949  0.304  1.0
  Te  Te22  1  0.390  0.051  0.196  1.0
  Te  Te23  1  0.110  0.051  0.696  1.0
  S  S24  1  0.882  0.503  0.751  1.0
  S  S25  1  0.618  0.503  0.251  1.0
  S  S26  1  0.118  0.497  0.249  1.0
  S  S27  1  0.382  0.497  0.749  1.0
  S  S28  1  0.889  0.578  0.106  1.0
  S  S29  1  0.611  0.578  0.606  1.0
  S  S30  1  0.111  0.422  0.894  1.0
  S  S31  1  0.389  0.422  0.394  1.0
  S  S32  1  0.642  0.251  0.507  1.0
  S  S33  1  0.858  0.251  0.007  1.0
  S  S34  1  0.358  0.749  0.493  1.0
  S  S35  1  0.142  0.749  0.993  1.0
  S  S36  1  0.640  0.698  0.834  1.0
  S  S37  1  0.860  0.698  0.334  1.0
  S  S38  1  0.360  0.302  0.166  1.0
  S  S39  1  0.140  0.302  0.666  1.0
  S  S40  1  0.510  0.900  0.930  1.0
  S  S41  1  0.990  0.900  0.430  1.0
  S  S42  1  0.490  0.100  0.070  1.0
  S  S43  1  0.010  0.100  0.570  1.0
  S  S44  1  0.768  0.037  0.825  1.0
  S  S45  1  0.732  0.037  0.325  1.0
  S  S46  1  0.232  0.963  0.175  1.0
  S  S47  1  0.268  0.963  0.675  1.0
[/CIF]
.
The compound described by Cs2TeS3 crystallizes in the monoclinic P2_1/c space group. There are four inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 8-coordinate geometry to one Te(2), one S(1), one S(4), one S(6), two equivalent S(2), and two equivalent S(3) atoms. In the second Cs site, Cs(2) is bonded in a 7-coordinate geometry to one S(1), one S(2), one S(3), one S(4), one S(6), and two equivalent S(5) atoms. In the third Cs site, Cs(3) is bonded to one S(1), one S(2), one S(3), one S(5), one S(6), and two equivalent S(4) atoms to form distorted edge-sharing CsS7 pentagonal bipyramids. In the fourth Cs site, Cs(4) is bonded in a 7-coordinate geometry to one S(2), one S(3), one S(4), one S(6), two equivalent S(1), and two equivalent S(5) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in a trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. In the second Te site, Te(2) is bonded in a distorted trigonal non-coplanar geometry to one Cs(1), one S(4), one S(5), and one S(6) atom. There are six inequivalent S sites. In the first S site, S(3) is bonded in a 6-coordinate geometry to one Cs(2), one Cs(3), one Cs(4), two equivalent Cs(1), and one Te(1) atom. In the second S site, S(4) is bonded in a 6-coordinate geometry to one Cs(1), one Cs(2), one Cs(4), two equivalent Cs(3), and one Te(2) atom. In the third S site, S(5) is bonded in a 6-coordinate geometry to one Cs(3), two equivalent Cs(2), two equivalent Cs(4), and one Te(2) atom. In the fourth S site, S(6) is bonded in a 5-coordinate geometry to one Cs(1), one Cs(2), one Cs(3), one Cs(4), and one Te(2) atom. In the fifth S site, S(1) is bonded to one Cs(1), one Cs(2), one Cs(3), two equivalent Cs(4), and one Te(1) atom to form a mixture of distorted corner and face-sharing SCs5Te octahedra. The corner-sharing octahedral tilt angles range from 44-53°. In the sixth S site, S(2) is bonded to one Cs(2), one Cs(3), one Cs(4), two equivalent Cs(1), and one Te(1) atom to form a mixture of distorted corner, face, and edge-sharing SCs5Te octahedra. The corner-sharing octahedral tilt angles are 44°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2TeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.043
_cell_length_b   10.285
_cell_length_c   17.645
_cell_angle_alpha   55.498
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1950.632
_cell_formula_units_Z   8
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
  Cs  Cs0  1  0.912  0.697  0.877  1.0
  Cs  Cs1  1  0.588  0.697  0.377  1.0
  Cs  Cs2  1  0.088  0.303  0.123  1.0
  Cs  Cs3  1  0.412  0.303  0.623  1.0
  Cs  Cs4  1  0.728  0.878  0.084  1.0
  Cs  Cs5  1  0.772  0.878  0.584  1.0
  Cs  Cs6  1  0.272  0.122  0.916  1.0
  Cs  Cs7  1  0.228  0.122  0.416  1.0
  Cs  Cs8  1  0.851  0.381  0.599  1.0
  Cs  Cs9  1  0.649  0.381  0.099  1.0
  Cs  Cs10  1  0.149  0.619  0.401  1.0
  Cs  Cs11  1  0.351  0.619  0.901  1.0
  Cs  Cs12  1  0.634  0.332  0.849  1.0
  Cs  Cs13  1  0.866  0.332  0.349  1.0
  Cs  Cs14  1  0.366  0.668  0.151  1.0
  Cs  Cs15  1  0.134  0.668  0.651  1.0
  Te  Te16  1  0.964  0.295  0.885  1.0
  Te  Te17  1  0.536  0.295  0.385  1.0
  Te  Te18  1  0.036  0.705  0.115  1.0
  Te  Te19  1  0.464  0.705  0.615  1.0
  Te  Te20  1  0.610  0.949  0.804  1.0
  Te  Te21  1  0.890  0.949  0.304  1.0
  Te  Te22  1  0.390  0.051  0.196  1.0
  Te  Te23  1  0.110  0.051  0.696  1.0
  S  S24  1  0.882  0.503  0.751  1.0
  S  S25  1  0.618  0.503  0.251  1.0
  S  S26  1  0.118  0.497  0.249  1.0
  S  S27  1  0.382  0.497  0.749  1.0
  S  S28  1  0.889  0.578  0.106  1.0
  S  S29  1  0.611  0.578  0.606  1.0
  S  S30  1  0.111  0.422  0.894  1.0
  S  S31  1  0.389  0.422  0.394  1.0
  S  S32  1  0.642  0.251  0.507  1.0
  S  S33  1  0.858  0.251  0.007  1.0
  S  S34  1  0.358  0.749  0.493  1.0
  S  S35  1  0.142  0.749  0.993  1.0
  S  S36  1  0.640  0.698  0.834  1.0
  S  S37  1  0.860  0.698  0.334  1.0
  S  S38  1  0.360  0.302  0.166  1.0
  S  S39  1  0.140  0.302  0.666  1.0
  S  S40  1  0.510  0.900  0.930  1.0
  S  S41  1  0.990  0.900  0.430  1.0
  S  S42  1  0.490  0.100  0.070  1.0
  S  S43  1  0.010  0.100  0.570  1.0
  S  S44  1  0.768  0.037  0.825  1.0
  S  S45  1  0.732  0.037  0.325  1.0
  S  S46  1  0.232  0.963  0.175  1.0
  S  S47  1  0.268  0.963  0.675  1.0
[/CIF]
.