The structure described by BaY2S4 crystallizes in the orthorhombic Pnma space group. Ba(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. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the second Y site, Y(2) is bonded to one S(4), two equivalent S(1), and three equivalent S(3) atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. 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), one Y(1), and two equivalent Y(2) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing SBa2Y3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1) and three equivalent Y(2) atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1), one Y(2), and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(YS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   12.302
_cell_length_c   14.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   725.944
_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  0.250  0.758  0.838  1.0
  Ba  Ba1  1  0.750  0.242  0.162  1.0
  Ba  Ba2  1  0.250  0.258  0.662  1.0
  Ba  Ba3  1  0.750  0.742  0.338  1.0
  Y  Y4  1  0.250  0.921  0.102  1.0
  Y  Y5  1  0.750  0.079  0.898  1.0
  Y  Y6  1  0.250  0.421  0.398  1.0
  Y  Y7  1  0.750  0.579  0.602  1.0
  Y  Y8  1  0.250  0.933  0.609  1.0
  Y  Y9  1  0.750  0.067  0.391  1.0
  Y  Y10  1  0.250  0.433  0.891  1.0
  Y  Y11  1  0.750  0.567  0.109  1.0
  S  S12  1  0.750  0.793  0.663  1.0
  S  S13  1  0.250  0.207  0.337  1.0
  S  S14  1  0.750  0.293  0.837  1.0
  S  S15  1  0.250  0.707  0.163  1.0
  S  S16  1  0.750  0.876  0.977  1.0
  S  S17  1  0.250  0.124  0.023  1.0
  S  S18  1  0.750  0.376  0.523  1.0
  S  S19  1  0.250  0.624  0.477  1.0
  S  S20  1  0.250  0.919  0.423  1.0
  S  S21  1  0.750  0.081  0.577  1.0
  S  S22  1  0.250  0.419  0.077  1.0
  S  S23  1  0.750  0.581  0.923  1.0
  S  S24  1  0.250  0.522  0.717  1.0
  S  S25  1  0.750  0.478  0.283  1.0
  S  S26  1  0.250  0.022  0.783  1.0
  S  S27  1  0.750  0.978  0.217  1.0
[/CIF]
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The structure described by BaY2S4 crystallizes in the orthorhombic Pnma space group. Ba(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. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the second Y site, Y(2) is bonded to one S(4), two equivalent S(1), and three equivalent S(3) atoms to form a mixture of corner and edge-sharing YS6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. 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), one Y(1), and two equivalent Y(2) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Y(1) atoms to form a mixture of corner and edge-sharing SBa2Y3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1) and three equivalent Y(2) atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1), one Y(2), and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Y3 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba(YS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.052
_cell_length_b   12.302
_cell_length_c   14.563
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   725.944
_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  0.250  0.758  0.838  1.0
  Ba  Ba1  1  0.750  0.242  0.162  1.0
  Ba  Ba2  1  0.250  0.258  0.662  1.0
  Ba  Ba3  1  0.750  0.742  0.338  1.0
  Y  Y4  1  0.250  0.921  0.102  1.0
  Y  Y5  1  0.750  0.079  0.898  1.0
  Y  Y6  1  0.250  0.421  0.398  1.0
  Y  Y7  1  0.750  0.579  0.602  1.0
  Y  Y8  1  0.250  0.933  0.609  1.0
  Y  Y9  1  0.750  0.067  0.391  1.0
  Y  Y10  1  0.250  0.433  0.891  1.0
  Y  Y11  1  0.750  0.567  0.109  1.0
  S  S12  1  0.750  0.793  0.663  1.0
  S  S13  1  0.250  0.207  0.337  1.0
  S  S14  1  0.750  0.293  0.837  1.0
  S  S15  1  0.250  0.707  0.163  1.0
  S  S16  1  0.750  0.876  0.977  1.0
  S  S17  1  0.250  0.124  0.023  1.0
  S  S18  1  0.750  0.376  0.523  1.0
  S  S19  1  0.250  0.624  0.477  1.0
  S  S20  1  0.250  0.919  0.423  1.0
  S  S21  1  0.750  0.081  0.577  1.0
  S  S22  1  0.250  0.419  0.077  1.0
  S  S23  1  0.750  0.581  0.923  1.0
  S  S24  1  0.250  0.522  0.717  1.0
  S  S25  1  0.750  0.478  0.283  1.0
  S  S26  1  0.250  0.022  0.783  1.0
  S  S27  1  0.750  0.978  0.217  1.0
[/CIF]
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