The compound described by Ba2YAg5S6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. Y(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form YS6 octahedra that share corners with two equivalent Ag(2)S4 trigonal pyramids, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent Ag(1)S4 tetrahedra. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted AgS4 tetrahedra that share corners with two equivalent Ag(1)S4 tetrahedra, corners with five equivalent Ag(2)S4 trigonal pyramids, and edges with two equivalent Y(1)S6 octahedra. In the second Ag site, Ag(2) is bonded to one S(3) and three equivalent S(2) atoms to form distorted AgS4 trigonal pyramids that share  a cornercorner with one Y(1)S6 octahedra, corners with five equivalent Ag(1)S4 tetrahedra, corners with two equivalent Ag(2)S4 trigonal pyramids, and edges with two equivalent Ag(2)S4 trigonal pyramids. The corner-sharing octahedral tilt angles are 6°. In the third Ag site, Ag(3) is bonded in a linear geometry to two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1), two equivalent Y(1), and one Ag(1) atom to form distorted SBa3Y2Ag octahedra that share corners with two equivalent S(3)Ba2YAg3 octahedra, corners with two equivalent S(1)Ba3Y2Ag octahedra, edges with five equivalent S(3)Ba2YAg3 octahedra, and edges with five equivalent S(1)Ba3Y2Ag octahedra. The corner-sharing octahedral tilt angles range from 0-26°. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Ba(1), one Ag(1), one Ag(3), and three equivalent Ag(2) atoms. In the third S site, S(3) is bonded to two equivalent Ba(1), one Y(1), one Ag(2), and two equivalent Ag(1) atoms to form SBa2YAg3 octahedra that share  a cornercorner with one S(3)Ba2YAg3 octahedra, corners with two equivalent S(1)Ba3Y2Ag octahedra, edges with two equivalent S(3)Ba2YAg3 octahedra, and edges with five equivalent S(1)Ba3Y2Ag octahedra. The corner-sharing octahedral tilt angles range from 0-26°. is represented by the CIF file [CIF]
data_Ba2YAg5S6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.231
_cell_length_b   7.349
_cell_length_c   11.269
_cell_angle_alpha   94.815
_cell_angle_beta   90.000
_cell_angle_gamma   106.728
_symmetry_Int_Tables_number   1
_cell_volume   334.276
_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
  Ba  Ba0  1  0.251  0.503  0.704  1.0
  Ba  Ba1  1  0.749  0.497  0.296  1.0
  Y  Y2  1  0.500  0.000  0.500  1.0
  Ag  Ag3  1  0.019  0.037  0.256  1.0
  Ag  Ag4  1  0.981  0.963  0.744  1.0
  Ag  Ag5  1  0.352  0.703  0.038  1.0
  Ag  Ag6  1  0.648  0.297  0.962  1.0
  Ag  Ag7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.125  0.251  0.454  1.0
  S  S9  1  0.875  0.749  0.546  1.0
  S  S10  1  0.158  0.316  0.102  1.0
  S  S11  1  0.842  0.684  0.898  1.0
  S  S12  1  0.413  0.827  0.265  1.0
  S  S13  1  0.587  0.173  0.735  1.0
[/CIF]
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The compound described by Ba2YAg5S6 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. Y(1) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form YS6 octahedra that share corners with two equivalent Ag(2)S4 trigonal pyramids, edges with two equivalent Y(1)S6 octahedra, and edges with four equivalent Ag(1)S4 tetrahedra. There are three inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to one S(1), one S(2), and two equivalent S(3) atoms to form distorted AgS4 tetrahedra that share corners with two equivalent Ag(1)S4 tetrahedra, corners with five equivalent Ag(2)S4 trigonal pyramids, and edges with two equivalent Y(1)S6 octahedra. In the second Ag site, Ag(2) is bonded to one S(3) and three equivalent S(2) atoms to form distorted AgS4 trigonal pyramids that share  a cornercorner with one Y(1)S6 octahedra, corners with five equivalent Ag(1)S4 tetrahedra, corners with two equivalent Ag(2)S4 trigonal pyramids, and edges with two equivalent Ag(2)S4 trigonal pyramids. The corner-sharing octahedral tilt angles are 6°. In the third Ag site, Ag(3) is bonded in a linear geometry to two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Ba(1), two equivalent Y(1), and one Ag(1) atom to form distorted SBa3Y2Ag octahedra that share corners with two equivalent S(3)Ba2YAg3 octahedra, corners with two equivalent S(1)Ba3Y2Ag octahedra, edges with five equivalent S(3)Ba2YAg3 octahedra, and edges with five equivalent S(1)Ba3Y2Ag octahedra. The corner-sharing octahedral tilt angles range from 0-26°. In the second S site, S(2) is bonded in a 7-coordinate geometry to two equivalent Ba(1), one Ag(1), one Ag(3), and three equivalent Ag(2) atoms. In the third S site, S(3) is bonded to two equivalent Ba(1), one Y(1), one Ag(2), and two equivalent Ag(1) atoms to form SBa2YAg3 octahedra that share  a cornercorner with one S(3)Ba2YAg3 octahedra, corners with two equivalent S(1)Ba3Y2Ag octahedra, edges with two equivalent S(3)Ba2YAg3 octahedra, and edges with five equivalent S(1)Ba3Y2Ag octahedra. The corner-sharing octahedral tilt angles range from 0-26°. is represented by the CIF file [CIF]
data_Ba2YAg5S6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.231
_cell_length_b   7.349
_cell_length_c   11.269
_cell_angle_alpha   94.815
_cell_angle_beta   90.000
_cell_angle_gamma   106.728
_symmetry_Int_Tables_number   1
_cell_volume   334.276
_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
  Ba  Ba0  1  0.251  0.503  0.704  1.0
  Ba  Ba1  1  0.749  0.497  0.296  1.0
  Y  Y2  1  0.500  0.000  0.500  1.0
  Ag  Ag3  1  0.019  0.037  0.256  1.0
  Ag  Ag4  1  0.981  0.963  0.744  1.0
  Ag  Ag5  1  0.352  0.703  0.038  1.0
  Ag  Ag6  1  0.648  0.297  0.962  1.0
  Ag  Ag7  1  0.000  0.000  0.000  1.0
  S  S8  1  0.125  0.251  0.454  1.0
  S  S9  1  0.875  0.749  0.546  1.0
  S  S10  1  0.158  0.316  0.102  1.0
  S  S11  1  0.842  0.684  0.898  1.0
  S  S12  1  0.413  0.827  0.265  1.0
  S  S13  1  0.587  0.173  0.735  1.0
[/CIF]
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