The material described by BaTbAgS3 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Tb(1) is bonded to one S(4), two equivalent S(2), and three equivalent S(1) atoms to form TbS6 octahedra that share  a cornercorner with one Tb(1)S6 octahedra, corners with two equivalent Ag(1)S4 trigonal pyramids, edges with four equivalent Tb(1)S6 octahedra, and edges with two equivalent Ag(1)S4 trigonal pyramids. The corner-sharing octahedra are not tilted. Ag(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form distorted AgS4 trigonal pyramids that share corners with two equivalent Tb(1)S6 octahedra, corners with five equivalent Ag(1)S4 trigonal pyramids, edges with two equivalent Tb(1)S6 octahedra, and  an edgeedge with one Ag(1)S4 trigonal pyramid. The corner-sharing octahedral tilt angles are 83°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1) and three equivalent Tb(1) atoms to form distorted SBa2Tb3 square pyramids that share corners with two equivalent S(3)Ba4Ag2 octahedra, corners with three equivalent S(4)Tb2Ag4 octahedra, corners with four equivalent S(2)Ba3Tb2Ag octahedra,  an edgeedge with one S(3)Ba4Ag2 octahedra, edges with four equivalent S(2)Ba3Tb2Ag octahedra, and edges with four equivalent S(1)Ba2Tb3 square pyramids. The corner-sharing octahedral tilt angles range from 6-87°. In the second S site, S(2) is bonded to three equivalent Ba(1), two equivalent Tb(1), and one Ag(1) atom to form distorted SBa3Tb2Ag octahedra that share corners with four equivalent S(3)Ba4Ag2 octahedra, corners with four equivalent S(1)Ba2Tb3 square pyramids, edges with two equivalent S(4)Tb2Ag4 octahedra, edges with four equivalent S(2)Ba3Tb2Ag octahedra, edges with four equivalent S(1)Ba2Tb3 square pyramids, and  a faceface with one S(3)Ba4Ag2 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the third S site, S(3) is bonded to four equivalent Ba(1) and two equivalent Ag(1) atoms to form SBa4Ag2 octahedra that share corners with four equivalent S(4)Tb2Ag4 octahedra, corners with eight equivalent S(2)Ba3Tb2Ag octahedra, corners with four equivalent S(1)Ba2Tb3 square pyramids, edges with two equivalent S(3)Ba4Ag2 octahedra, edges with two equivalent S(1)Ba2Tb3 square pyramids, and faces with two equivalent S(2)Ba3Tb2Ag octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the fourth S site, S(4) is bonded to two equivalent Tb(1) and four equivalent Ag(1) atoms to form STb2Ag4 octahedra that share corners with four equivalent S(3)Ba4Ag2 octahedra, corners with six equivalent S(1)Ba2Tb3 square pyramids, edges with two equivalent S(4)Tb2Ag4 octahedra, and edges with four equivalent S(2)Ba3Tb2Ag octahedra. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF card [CIF]
data_BaTbAgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.085
_cell_length_b   9.085
_cell_length_c   8.634
_cell_angle_alpha   77.289
_cell_angle_beta   77.289
_cell_angle_gamma   26.046
_symmetry_Int_Tables_number   1
_cell_volume   304.792
_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  0.135  0.135  0.431  1.0
  Ba  Ba1  1  0.865  0.865  0.569  1.0
  Tb  Tb2  1  0.164  0.164  0.918  1.0
  Tb  Tb3  1  0.836  0.836  0.082  1.0
  Ag  Ag4  1  0.516  0.516  0.791  1.0
  Ag  Ag5  1  0.484  0.484  0.209  1.0
  S  S6  1  0.325  0.325  0.870  1.0
  S  S7  1  0.675  0.675  0.130  1.0
  S  S8  1  0.676  0.676  0.698  1.0
  S  S9  1  0.324  0.324  0.302  1.0
  S  S10  1  0.500  0.500  0.500  1.0
  S  S11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by BaTbAgS3 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Tb(1) is bonded to one S(4), two equivalent S(2), and three equivalent S(1) atoms to form TbS6 octahedra that share  a cornercorner with one Tb(1)S6 octahedra, corners with two equivalent Ag(1)S4 trigonal pyramids, edges with four equivalent Tb(1)S6 octahedra, and edges with two equivalent Ag(1)S4 trigonal pyramids. The corner-sharing octahedra are not tilted. Ag(1) is bonded to one S(2), one S(3), and two equivalent S(4) atoms to form distorted AgS4 trigonal pyramids that share corners with two equivalent Tb(1)S6 octahedra, corners with five equivalent Ag(1)S4 trigonal pyramids, edges with two equivalent Tb(1)S6 octahedra, and  an edgeedge with one Ag(1)S4 trigonal pyramid. The corner-sharing octahedral tilt angles are 83°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ba(1) and three equivalent Tb(1) atoms to form distorted SBa2Tb3 square pyramids that share corners with two equivalent S(3)Ba4Ag2 octahedra, corners with three equivalent S(4)Tb2Ag4 octahedra, corners with four equivalent S(2)Ba3Tb2Ag octahedra,  an edgeedge with one S(3)Ba4Ag2 octahedra, edges with four equivalent S(2)Ba3Tb2Ag octahedra, and edges with four equivalent S(1)Ba2Tb3 square pyramids. The corner-sharing octahedral tilt angles range from 6-87°. In the second S site, S(2) is bonded to three equivalent Ba(1), two equivalent Tb(1), and one Ag(1) atom to form distorted SBa3Tb2Ag octahedra that share corners with four equivalent S(3)Ba4Ag2 octahedra, corners with four equivalent S(1)Ba2Tb3 square pyramids, edges with two equivalent S(4)Tb2Ag4 octahedra, edges with four equivalent S(2)Ba3Tb2Ag octahedra, edges with four equivalent S(1)Ba2Tb3 square pyramids, and  a faceface with one S(3)Ba4Ag2 octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the third S site, S(3) is bonded to four equivalent Ba(1) and two equivalent Ag(1) atoms to form SBa4Ag2 octahedra that share corners with four equivalent S(4)Tb2Ag4 octahedra, corners with eight equivalent S(2)Ba3Tb2Ag octahedra, corners with four equivalent S(1)Ba2Tb3 square pyramids, edges with two equivalent S(3)Ba4Ag2 octahedra, edges with two equivalent S(1)Ba2Tb3 square pyramids, and faces with two equivalent S(2)Ba3Tb2Ag octahedra. The corner-sharing octahedral tilt angles range from 42-56°. In the fourth S site, S(4) is bonded to two equivalent Tb(1) and four equivalent Ag(1) atoms to form STb2Ag4 octahedra that share corners with four equivalent S(3)Ba4Ag2 octahedra, corners with six equivalent S(1)Ba2Tb3 square pyramids, edges with two equivalent S(4)Tb2Ag4 octahedra, and edges with four equivalent S(2)Ba3Tb2Ag octahedra. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF card [CIF]
data_BaTbAgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.085
_cell_length_b   9.085
_cell_length_c   8.634
_cell_angle_alpha   77.289
_cell_angle_beta   77.289
_cell_angle_gamma   26.046
_symmetry_Int_Tables_number   1
_cell_volume   304.792
_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  0.135  0.135  0.431  1.0
  Ba  Ba1  1  0.865  0.865  0.569  1.0
  Tb  Tb2  1  0.164  0.164  0.918  1.0
  Tb  Tb3  1  0.836  0.836  0.082  1.0
  Ag  Ag4  1  0.516  0.516  0.791  1.0
  Ag  Ag5  1  0.484  0.484  0.209  1.0
  S  S6  1  0.325  0.325  0.870  1.0
  S  S7  1  0.675  0.675  0.130  1.0
  S  S8  1  0.676  0.676  0.698  1.0
  S  S9  1  0.324  0.324  0.302  1.0
  S  S10  1  0.500  0.500  0.500  1.0
  S  S11  1  0.000  0.000  0.000  1.0
[/CIF]
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