The compound described by Sr2CuMnO3S crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent S(1) and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Mn(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing MnO5 square pyramids. Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Cu(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF file [CIF]
data_Sr2MnCuSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.913
_cell_length_b   3.913
_cell_length_c   16.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.514
_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  0.000  0.500  0.187  1.0
  Sr  Sr1  1  0.500  0.000  0.813  1.0
  Sr  Sr2  1  0.000  0.500  0.417  1.0
  Sr  Sr3  1  0.500  0.000  0.583  1.0
  Mn  Mn4  1  0.500  0.000  0.306  1.0
  Mn  Mn5  1  0.000  0.500  0.694  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  S  S8  1  0.500  0.000  0.086  1.0
  S  S9  1  0.000  0.500  0.914  1.0
  O  O10  1  0.000  0.000  0.285  1.0
  O  O11  1  0.500  0.500  0.285  1.0
  O  O12  1  0.500  0.500  0.715  1.0
  O  O13  1  0.000  0.000  0.715  1.0
  O  O14  1  0.500  0.000  0.432  1.0
  O  O15  1  0.000  0.500  0.568  1.0
[/CIF]
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The compound described by Sr2CuMnO3S crystallizes in the tetragonal P4/nmm space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a 4-coordinate geometry to four equivalent S(1) and four equivalent O(1) atoms. In the second Sr site, Sr(2) is bonded in a 9-coordinate geometry to four equivalent O(1) and five equivalent O(2) atoms. Mn(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing MnO5 square pyramids. Cu(1) is bonded to four equivalent S(1) atoms to form a mixture of corner and edge-sharing CuS4 tetrahedra. S(1) is bonded in a 8-coordinate geometry to four equivalent Sr(1) and four equivalent Cu(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Mn(1) atoms. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Mn(1) atom to form a mixture of distorted corner and edge-sharing OSr5Mn octahedra. The corner-sharing octahedral tilt angles are 10°. is represented by the CIF file [CIF]
data_Sr2MnCuSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.913
_cell_length_b   3.913
_cell_length_c   16.103
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   246.514
_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  0.000  0.500  0.187  1.0
  Sr  Sr1  1  0.500  0.000  0.813  1.0
  Sr  Sr2  1  0.000  0.500  0.417  1.0
  Sr  Sr3  1  0.500  0.000  0.583  1.0
  Mn  Mn4  1  0.500  0.000  0.306  1.0
  Mn  Mn5  1  0.000  0.500  0.694  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.500  0.500  0.000  1.0
  S  S8  1  0.500  0.000  0.086  1.0
  S  S9  1  0.000  0.500  0.914  1.0
  O  O10  1  0.000  0.000  0.285  1.0
  O  O11  1  0.500  0.500  0.285  1.0
  O  O12  1  0.500  0.500  0.715  1.0
  O  O13  1  0.000  0.000  0.715  1.0
  O  O14  1  0.500  0.000  0.432  1.0
  O  O15  1  0.000  0.500  0.568  1.0
[/CIF]
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