The compound described by Sr4Mn2Cu3(SO)4 crystallizes in the orthorhombic Ibam space group. Sr(1) is bonded in a 4-coordinate geometry to four equivalent S(1), one O(2), one O(3), and two equivalent O(1) atoms. Mn(1) is bonded in a rectangular see-saw-like geometry to two equivalent S(1), one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1), one Mn(1), one Cu(2), and two equivalent Cu(1) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4Mn2Cu3(SO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.738
_cell_length_b   10.738
_cell_length_c   10.738
_cell_angle_alpha   149.076
_cell_angle_beta   115.503
_cell_angle_gamma   73.238
_symmetry_Int_Tables_number   1
_cell_volume   565.437
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.024  0.643  0.868  1.0
  Sr  Sr1  1  0.976  0.357  0.132  1.0
  Sr  Sr2  1  0.524  0.656  0.380  1.0
  Sr  Sr3  1  0.224  0.844  0.868  1.0
  Sr  Sr4  1  0.776  0.156  0.132  1.0
  Sr  Sr5  1  0.724  0.857  0.380  1.0
  Sr  Sr6  1  0.476  0.344  0.620  1.0
  Sr  Sr7  1  0.276  0.143  0.620  1.0
  Mn  Mn8  1  0.626  0.255  0.880  1.0
  Mn  Mn9  1  0.874  0.755  0.629  1.0
  Mn  Mn10  1  0.126  0.245  0.371  1.0
  Mn  Mn11  1  0.374  0.745  0.120  1.0
  Cu  Cu12  1  0.995  0.250  0.745  1.0
  Cu  Cu13  1  0.250  0.250  0.000  1.0
  Cu  Cu14  1  0.495  0.750  0.745  1.0
  Cu  Cu15  1  0.505  0.250  0.255  1.0
  Cu  Cu16  1  0.750  0.750  0.000  1.0
  Cu  Cu17  1  0.005  0.750  0.255  1.0
  S  S18  1  0.955  0.069  0.369  1.0
  S  S19  1  0.455  0.086  0.886  1.0
  S  S20  1  0.545  0.914  0.114  1.0
  S  S21  1  0.201  0.569  0.114  1.0
  S  S22  1  0.799  0.431  0.886  1.0
  S  S23  1  0.045  0.931  0.631  1.0
  S  S24  1  0.701  0.586  0.631  1.0
  S  S25  1  0.299  0.414  0.369  1.0
  O  O26  1  0.250  0.493  0.743  1.0
  O  O27  1  0.750  0.507  0.257  1.0
  O  O28  1  0.250  0.993  0.243  1.0
  O  O29  1  0.750  0.007  0.757  1.0
  O  O30  1  0.000  0.500  0.500  1.0
  O  O31  1  0.500  0.000  0.500  1.0
  O  O32  1  0.500  0.500  0.000  1.0
  O  O33  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Sr4Mn2Cu3(SO)4 crystallizes in the orthorhombic Ibam space group. Sr(1) is bonded in a 4-coordinate geometry to four equivalent S(1), one O(2), one O(3), and two equivalent O(1) atoms. Mn(1) is bonded in a rectangular see-saw-like geometry to two equivalent S(1), one O(2), one O(3), and two equivalent O(1) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent S(1) atoms to form a mixture of distorted edge and corner-sharing CuS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1), one Mn(1), one Cu(2), and two equivalent Cu(1) atoms. There are three inequivalent O sites. In the first O site, O(3) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O(1) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(2) is bonded to four equivalent Sr(1) and two equivalent Mn(1) atoms to form a mixture of edge, corner, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sr4Mn2Cu3(SO)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.738
_cell_length_b   10.738
_cell_length_c   10.738
_cell_angle_alpha   149.076
_cell_angle_beta   115.503
_cell_angle_gamma   73.238
_symmetry_Int_Tables_number   1
_cell_volume   565.437
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.024  0.643  0.868  1.0
  Sr  Sr1  1  0.976  0.357  0.132  1.0
  Sr  Sr2  1  0.524  0.656  0.380  1.0
  Sr  Sr3  1  0.224  0.844  0.868  1.0
  Sr  Sr4  1  0.776  0.156  0.132  1.0
  Sr  Sr5  1  0.724  0.857  0.380  1.0
  Sr  Sr6  1  0.476  0.344  0.620  1.0
  Sr  Sr7  1  0.276  0.143  0.620  1.0
  Mn  Mn8  1  0.626  0.255  0.880  1.0
  Mn  Mn9  1  0.874  0.755  0.629  1.0
  Mn  Mn10  1  0.126  0.245  0.371  1.0
  Mn  Mn11  1  0.374  0.745  0.120  1.0
  Cu  Cu12  1  0.995  0.250  0.745  1.0
  Cu  Cu13  1  0.250  0.250  0.000  1.0
  Cu  Cu14  1  0.495  0.750  0.745  1.0
  Cu  Cu15  1  0.505  0.250  0.255  1.0
  Cu  Cu16  1  0.750  0.750  0.000  1.0
  Cu  Cu17  1  0.005  0.750  0.255  1.0
  S  S18  1  0.955  0.069  0.369  1.0
  S  S19  1  0.455  0.086  0.886  1.0
  S  S20  1  0.545  0.914  0.114  1.0
  S  S21  1  0.201  0.569  0.114  1.0
  S  S22  1  0.799  0.431  0.886  1.0
  S  S23  1  0.045  0.931  0.631  1.0
  S  S24  1  0.701  0.586  0.631  1.0
  S  S25  1  0.299  0.414  0.369  1.0
  O  O26  1  0.250  0.493  0.743  1.0
  O  O27  1  0.750  0.507  0.257  1.0
  O  O28  1  0.250  0.993  0.243  1.0
  O  O29  1  0.750  0.007  0.757  1.0
  O  O30  1  0.000  0.500  0.500  1.0
  O  O31  1  0.500  0.000  0.500  1.0
  O  O32  1  0.500  0.500  0.000  1.0
  O  O33  1  0.000  0.000  0.000  1.0
[/CIF]
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