The material described by BaSr3Co2Cu4(SO)4 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent S(3) and four equivalent O(1) atoms. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent S(4) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent O(2) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to four equivalent S(2) and four equivalent O(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. In the second Co site, Co(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and two equivalent S(4) atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(2) and four equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to four equivalent Sr(3) and four equivalent Cu(2) atoms. In the third S site, S(3) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Cu(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sr(3), and two equivalent Co(1) atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Co2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Co(2) atoms to form a mixture of edge, face, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSr3Co2Cu4(SO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.942
_cell_length_b   3.942
_cell_length_c   18.955
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.500
_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  0.097  1.0
  Sr  Sr1  1  0.000  0.000  0.594  1.0
  Sr  Sr2  1  0.000  0.000  0.408  1.0
  Sr  Sr3  1  0.500  0.500  0.904  1.0
  Co  Co4  1  0.000  0.000  0.994  1.0
  Co  Co5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.254  1.0
  Cu  Cu7  1  0.000  0.500  0.750  1.0
  Cu  Cu8  1  0.000  0.500  0.254  1.0
  Cu  Cu9  1  0.500  0.000  0.750  1.0
  S  S10  1  0.500  0.500  0.328  1.0
  S  S11  1  0.000  0.000  0.824  1.0
  S  S12  1  0.000  0.000  0.182  1.0
  S  S13  1  0.500  0.500  0.675  1.0
  O  O14  1  0.000  0.500  0.993  1.0
  O  O15  1  0.500  0.000  0.500  1.0
  O  O16  1  0.500  0.000  0.993  1.0
  O  O17  1  0.000  0.500  0.500  1.0
[/CIF]
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The material described by BaSr3Co2Cu4(SO)4 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a 8-coordinate geometry to four equivalent S(3) and four equivalent O(1) atoms. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 8-coordinate geometry to four equivalent S(4) and four equivalent O(2) atoms. In the second Sr site, Sr(2) is bonded in a 8-coordinate geometry to four equivalent S(1) and four equivalent O(2) atoms. In the third Sr site, Sr(3) is bonded in a 8-coordinate geometry to four equivalent S(2) and four equivalent O(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. In the second Co site, Co(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to two equivalent S(2) and two equivalent S(4) atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(2) and four equivalent Cu(1) atoms. In the second S site, S(2) is bonded in a 8-coordinate geometry to four equivalent Sr(3) and four equivalent Cu(2) atoms. In the third S site, S(3) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Cu(1) atoms. In the fourth S site, S(4) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Cu(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sr(3), and two equivalent Co(1) atoms to form a mixture of distorted edge, face, and corner-sharing OBa2Sr2Co2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Co(2) atoms to form a mixture of edge, face, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSr3Co2Cu4(SO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.942
_cell_length_b   3.942
_cell_length_c   18.955
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.500
_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  0.097  1.0
  Sr  Sr1  1  0.000  0.000  0.594  1.0
  Sr  Sr2  1  0.000  0.000  0.408  1.0
  Sr  Sr3  1  0.500  0.500  0.904  1.0
  Co  Co4  1  0.000  0.000  0.994  1.0
  Co  Co5  1  0.500  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.254  1.0
  Cu  Cu7  1  0.000  0.500  0.750  1.0
  Cu  Cu8  1  0.000  0.500  0.254  1.0
  Cu  Cu9  1  0.500  0.000  0.750  1.0
  S  S10  1  0.500  0.500  0.328  1.0
  S  S11  1  0.000  0.000  0.824  1.0
  S  S12  1  0.000  0.000  0.182  1.0
  S  S13  1  0.500  0.500  0.675  1.0
  O  O14  1  0.000  0.500  0.993  1.0
  O  O15  1  0.500  0.000  0.500  1.0
  O  O16  1  0.500  0.000  0.993  1.0
  O  O17  1  0.000  0.500  0.500  1.0
[/CIF]
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