The crystal structure described by Ba(DyS2)2 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 Dy sites. In the first Dy site, Dy(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the second Dy site, Dy(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing DyS6 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 Dy(2), and two equivalent Dy(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Dy(2) atoms to form a mixture of corner and edge-sharing SBa2Dy3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), one Dy(1), and two equivalent Dy(2) atoms to form a mixture of distorted corner and edge-sharing SBa2Dy3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and three equivalent Dy(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Dy3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba(DyS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.042
_cell_length_b   12.299
_cell_length_c   14.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   722.597
_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  0.759  0.338  1.0
  Ba  Ba1  1  0.250  0.259  0.162  1.0
  Ba  Ba2  1  0.750  0.241  0.662  1.0
  Ba  Ba3  1  0.750  0.741  0.838  1.0
  Dy  Dy4  1  0.250  0.434  0.391  1.0
  Dy  Dy5  1  0.250  0.934  0.109  1.0
  Dy  Dy6  1  0.750  0.566  0.609  1.0
  Dy  Dy7  1  0.750  0.066  0.891  1.0
  Dy  Dy8  1  0.250  0.420  0.898  1.0
  Dy  Dy9  1  0.250  0.920  0.602  1.0
  Dy  Dy10  1  0.750  0.580  0.102  1.0
  Dy  Dy11  1  0.750  0.080  0.398  1.0
  S  S12  1  0.250  0.206  0.838  1.0
  S  S13  1  0.250  0.706  0.662  1.0
  S  S14  1  0.750  0.794  0.162  1.0
  S  S15  1  0.750  0.294  0.338  1.0
  S  S16  1  0.250  0.123  0.524  1.0
  S  S17  1  0.250  0.623  0.976  1.0
  S  S18  1  0.750  0.877  0.476  1.0
  S  S19  1  0.750  0.377  0.024  1.0
  S  S20  1  0.250  0.524  0.217  1.0
  S  S21  1  0.250  0.024  0.283  1.0
  S  S22  1  0.750  0.476  0.783  1.0
  S  S23  1  0.750  0.976  0.717  1.0
  S  S24  1  0.250  0.418  0.576  1.0
  S  S25  1  0.250  0.918  0.924  1.0
  S  S26  1  0.750  0.582  0.424  1.0
  S  S27  1  0.750  0.082  0.076  1.0
[/CIF]
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The crystal structure described by Ba(DyS2)2 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 Dy sites. In the first Dy site, Dy(1) is bonded to one S(3), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of corner and edge-sharing DyS6 octahedra. The corner-sharing octahedral tilt angles range from 48-60°. In the second Dy site, Dy(2) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form a mixture of corner and edge-sharing DyS6 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 Dy(2), and two equivalent Dy(1) atoms. In the second S site, S(2) is bonded to two equivalent Ba(1) and three equivalent Dy(2) atoms to form a mixture of corner and edge-sharing SBa2Dy3 square pyramids. In the third S site, S(3) is bonded to two equivalent Ba(1), one Dy(1), and two equivalent Dy(2) atoms to form a mixture of distorted corner and edge-sharing SBa2Dy3 trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Ba(1) and three equivalent Dy(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Dy3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ba(DyS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.042
_cell_length_b   12.299
_cell_length_c   14.534
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   722.597
_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  0.759  0.338  1.0
  Ba  Ba1  1  0.250  0.259  0.162  1.0
  Ba  Ba2  1  0.750  0.241  0.662  1.0
  Ba  Ba3  1  0.750  0.741  0.838  1.0
  Dy  Dy4  1  0.250  0.434  0.391  1.0
  Dy  Dy5  1  0.250  0.934  0.109  1.0
  Dy  Dy6  1  0.750  0.566  0.609  1.0
  Dy  Dy7  1  0.750  0.066  0.891  1.0
  Dy  Dy8  1  0.250  0.420  0.898  1.0
  Dy  Dy9  1  0.250  0.920  0.602  1.0
  Dy  Dy10  1  0.750  0.580  0.102  1.0
  Dy  Dy11  1  0.750  0.080  0.398  1.0
  S  S12  1  0.250  0.206  0.838  1.0
  S  S13  1  0.250  0.706  0.662  1.0
  S  S14  1  0.750  0.794  0.162  1.0
  S  S15  1  0.750  0.294  0.338  1.0
  S  S16  1  0.250  0.123  0.524  1.0
  S  S17  1  0.250  0.623  0.976  1.0
  S  S18  1  0.750  0.877  0.476  1.0
  S  S19  1  0.750  0.377  0.024  1.0
  S  S20  1  0.250  0.524  0.217  1.0
  S  S21  1  0.250  0.024  0.283  1.0
  S  S22  1  0.750  0.476  0.783  1.0
  S  S23  1  0.750  0.976  0.717  1.0
  S  S24  1  0.250  0.418  0.576  1.0
  S  S25  1  0.250  0.918  0.924  1.0
  S  S26  1  0.750  0.582  0.424  1.0
  S  S27  1  0.750  0.082  0.076  1.0
[/CIF]
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