The crystal structure described by BaErAgS3 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. Er(1) is bonded to one S(4), two equivalent S(2), and three equivalent S(1) atoms to form ErS6 octahedra that share  a cornercorner with one Er(1)S6 octahedra, corners with two equivalent Ag(1)S4 trigonal pyramids, edges with four equivalent Er(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 Er(1)S6 octahedra, corners with five equivalent Ag(1)S4 trigonal pyramids, edges with two equivalent Er(1)S6 octahedra, and  an edgeedge with one Ag(1)S4 trigonal pyramid. The corner-sharing octahedral tilt angles are 84°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and three equivalent Er(1) atoms. In the second S site, S(2) is bonded to three equivalent Ba(1), two equivalent Er(1), and one Ag(1) atom to form distorted SBa3Er2Ag octahedra that share corners with four equivalent S(3)Ba4Ag2 octahedra, edges with two equivalent S(4)Er2Ag4 octahedra, edges with four equivalent S(2)Ba3Er2Ag octahedra, and  a faceface with one S(3)Ba4Ag2 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. 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)Er2Ag4 octahedra, corners with eight equivalent S(2)Ba3Er2Ag octahedra, edges with two equivalent S(3)Ba4Ag2 octahedra, and faces with two equivalent S(2)Ba3Er2Ag octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the fourth S site, S(4) is bonded to two equivalent Er(1) and four equivalent Ag(1) atoms to form SEr2Ag4 octahedra that share corners with four equivalent S(3)Ba4Ag2 octahedra, edges with two equivalent S(4)Er2Ag4 octahedra, and edges with four equivalent S(2)Ba3Er2Ag octahedra. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF file [CIF]
data_BaErAgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.058
_cell_length_b   8.603
_cell_length_c   8.999
_cell_angle_alpha   102.669
_cell_angle_beta   103.032
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.235
_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  0.864  0.431  0.728  1.0
  Ba  Ba1  1  0.136  0.569  0.272  1.0
  Er  Er2  1  0.164  0.080  0.328  1.0
  Er  Er3  1  0.836  0.920  0.672  1.0
  Ag  Ag4  1  0.515  0.209  0.029  1.0
  Ag  Ag5  1  0.485  0.791  0.971  1.0
  S  S6  1  0.325  0.129  0.651  1.0
  S  S7  1  0.675  0.871  0.349  1.0
  S  S8  1  0.324  0.701  0.648  1.0
  S  S9  1  0.676  0.299  0.352  1.0
  S  S10  1  0.500  0.500  0.000  1.0
  S  S11  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by BaErAgS3 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. Er(1) is bonded to one S(4), two equivalent S(2), and three equivalent S(1) atoms to form ErS6 octahedra that share  a cornercorner with one Er(1)S6 octahedra, corners with two equivalent Ag(1)S4 trigonal pyramids, edges with four equivalent Er(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 Er(1)S6 octahedra, corners with five equivalent Ag(1)S4 trigonal pyramids, edges with two equivalent Er(1)S6 octahedra, and  an edgeedge with one Ag(1)S4 trigonal pyramid. The corner-sharing octahedral tilt angles are 84°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Ba(1) and three equivalent Er(1) atoms. In the second S site, S(2) is bonded to three equivalent Ba(1), two equivalent Er(1), and one Ag(1) atom to form distorted SBa3Er2Ag octahedra that share corners with four equivalent S(3)Ba4Ag2 octahedra, edges with two equivalent S(4)Er2Ag4 octahedra, edges with four equivalent S(2)Ba3Er2Ag octahedra, and  a faceface with one S(3)Ba4Ag2 octahedra. The corner-sharing octahedral tilt angles range from 41-57°. 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)Er2Ag4 octahedra, corners with eight equivalent S(2)Ba3Er2Ag octahedra, edges with two equivalent S(3)Ba4Ag2 octahedra, and faces with two equivalent S(2)Ba3Er2Ag octahedra. The corner-sharing octahedral tilt angles range from 41-57°. In the fourth S site, S(4) is bonded to two equivalent Er(1) and four equivalent Ag(1) atoms to form SEr2Ag4 octahedra that share corners with four equivalent S(3)Ba4Ag2 octahedra, edges with two equivalent S(4)Er2Ag4 octahedra, and edges with four equivalent S(2)Ba3Er2Ag octahedra. The corner-sharing octahedral tilt angles are 51°. is represented by the CIF file [CIF]
data_BaErAgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.058
_cell_length_b   8.603
_cell_length_c   8.999
_cell_angle_alpha   102.669
_cell_angle_beta   103.032
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   298.235
_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  0.864  0.431  0.728  1.0
  Ba  Ba1  1  0.136  0.569  0.272  1.0
  Er  Er2  1  0.164  0.080  0.328  1.0
  Er  Er3  1  0.836  0.920  0.672  1.0
  Ag  Ag4  1  0.515  0.209  0.029  1.0
  Ag  Ag5  1  0.485  0.791  0.971  1.0
  S  S6  1  0.325  0.129  0.651  1.0
  S  S7  1  0.675  0.871  0.349  1.0
  S  S8  1  0.324  0.701  0.648  1.0
  S  S9  1  0.676  0.299  0.352  1.0
  S  S10  1  0.500  0.500  0.000  1.0
  S  S11  1  0.000  0.000  0.000  1.0
[/CIF]
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