The compound described by YBa2Cu3O6S crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent S(1), two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent O(3) atoms. S(1) is bonded to four equivalent Ba(1) and two equivalent Cu(2) atoms to form distorted SBa4Cu2 octahedra that share corners with two equivalent S(1)Ba4Cu2 octahedra, corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with eight equivalent O(3)Ba4Cu2 octahedra, edges with two equivalent S(1)Ba4Cu2 octahedra, edges with two equivalent O(2)Ba2Y2Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two equivalent S(1)Ba4Cu2 octahedra, corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with four equivalent O(3)Ba4Cu2 octahedra,  an edgeedge with one S(1)Ba4Cu2 octahedra, edges with three equivalent O(2)Ba2Y2Cu2 octahedra, and faces with two equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent S(1)Ba4Cu2 octahedra, corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with five equivalent O(3)Ba4Cu2 octahedra, edges with four equivalent O(3)Ba4Cu2 octahedra, faces with two equivalent S(1)Ba4Cu2 octahedra, and faces with two equivalent O(2)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YCu3SO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.797
_cell_length_b   4.172
_cell_length_c   12.118
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.968
_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  0.500  0.500  0.202  1.0
  Ba  Ba1  1  0.500  0.500  0.798  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.358  1.0
  Cu  Cu4  1  0.000  0.000  0.642  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.500  0.000  0.383  1.0
  O  O8  1  0.500  0.000  0.617  1.0
  O  O9  1  0.000  0.500  0.380  1.0
  O  O10  1  0.000  0.500  0.620  1.0
  O  O11  1  0.000  0.000  0.160  1.0
  O  O12  1  0.000  0.000  0.840  1.0
[/CIF]
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The compound described by YBa2Cu3O6S crystallizes in the orthorhombic Pmmm space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent S(1), two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. Y(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted corner-sharing CuO5 square pyramids. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent O(3) atoms. S(1) is bonded to four equivalent Ba(1) and two equivalent Cu(2) atoms to form distorted SBa4Cu2 octahedra that share corners with two equivalent S(1)Ba4Cu2 octahedra, corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with eight equivalent O(3)Ba4Cu2 octahedra, edges with two equivalent S(1)Ba4Cu2 octahedra, edges with two equivalent O(2)Ba2Y2Cu2 octahedra, and faces with four equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded to two equivalent Ba(1), two equivalent Y(1), and two equivalent Cu(1) atoms to form distorted OBa2Y2Cu2 octahedra that share corners with two equivalent S(1)Ba4Cu2 octahedra, corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with four equivalent O(3)Ba4Cu2 octahedra,  an edgeedge with one S(1)Ba4Cu2 octahedra, edges with three equivalent O(2)Ba2Y2Cu2 octahedra, and faces with two equivalent O(3)Ba4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to four equivalent Ba(1), one Cu(1), and one Cu(2) atom to form distorted OBa4Cu2 octahedra that share corners with four equivalent S(1)Ba4Cu2 octahedra, corners with four equivalent O(2)Ba2Y2Cu2 octahedra, corners with five equivalent O(3)Ba4Cu2 octahedra, edges with four equivalent O(3)Ba4Cu2 octahedra, faces with two equivalent S(1)Ba4Cu2 octahedra, and faces with two equivalent O(2)Ba2Y2Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-74°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2YCu3SO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.797
_cell_length_b   4.172
_cell_length_c   12.118
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   191.968
_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  0.500  0.500  0.202  1.0
  Ba  Ba1  1  0.500  0.500  0.798  1.0
  Y  Y2  1  0.500  0.500  0.500  1.0
  Cu  Cu3  1  0.000  0.000  0.358  1.0
  Cu  Cu4  1  0.000  0.000  0.642  1.0
  Cu  Cu5  1  0.000  0.000  0.000  1.0
  S  S6  1  0.000  0.500  0.000  1.0
  O  O7  1  0.500  0.000  0.383  1.0
  O  O8  1  0.500  0.000  0.617  1.0
  O  O9  1  0.000  0.500  0.380  1.0
  O  O10  1  0.000  0.500  0.620  1.0
  O  O11  1  0.000  0.000  0.160  1.0
  O  O12  1  0.000  0.000  0.840  1.0
[/CIF]
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