The structure described by Sr2CuFeO3S 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. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing FeO5 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 to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(1)Sr4Fe2 octahedra, corners with six equivalent O(2)Sr5Fe octahedra, edges with two equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent O(2)Sr5Fe octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-55°. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(2)Sr5Fe octahedra, corners with twelve equivalent O(1)Sr4Fe2 octahedra, edges with eight equivalent O(2)Sr5Fe octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 13-55°. is represented by the CIF card [CIF]
data_Sr2FeCuSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.952
_cell_length_b   3.952
_cell_length_c   15.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.985
_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  0.184  1.0
  Sr  Sr1  1  0.500  0.000  0.816  1.0
  Sr  Sr2  1  0.000  0.500  0.412  1.0
  Sr  Sr3  1  0.500  0.000  0.588  1.0
  Fe  Fe4  1  0.500  0.000  0.310  1.0
  Fe  Fe5  1  0.000  0.500  0.690  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  0.090  1.0
  S  S9  1  0.000  0.500  0.910  1.0
  O  O10  1  0.000  0.000  0.288  1.0
  O  O11  1  0.500  0.500  0.288  1.0
  O  O12  1  0.500  0.500  0.712  1.0
  O  O13  1  0.000  0.000  0.712  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 structure described by Sr2CuFeO3S 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. Fe(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing FeO5 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 to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Fe(1) atoms to form distorted OSr4Fe2 octahedra that share corners with two equivalent O(1)Sr4Fe2 octahedra, corners with six equivalent O(2)Sr5Fe octahedra, edges with two equivalent O(1)Sr4Fe2 octahedra, faces with two equivalent O(2)Sr5Fe octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 19-55°. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Fe(1) atom to form distorted OSr5Fe octahedra that share corners with four equivalent O(2)Sr5Fe octahedra, corners with twelve equivalent O(1)Sr4Fe2 octahedra, edges with eight equivalent O(2)Sr5Fe octahedra, and faces with four equivalent O(1)Sr4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 13-55°. is represented by the CIF card [CIF]
data_Sr2FeCuSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.952
_cell_length_b   3.952
_cell_length_c   15.750
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.985
_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  0.184  1.0
  Sr  Sr1  1  0.500  0.000  0.816  1.0
  Sr  Sr2  1  0.000  0.500  0.412  1.0
  Sr  Sr3  1  0.500  0.000  0.588  1.0
  Fe  Fe4  1  0.500  0.000  0.310  1.0
  Fe  Fe5  1  0.000  0.500  0.690  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  0.090  1.0
  S  S9  1  0.000  0.500  0.910  1.0
  O  O10  1  0.000  0.000  0.288  1.0
  O  O11  1  0.500  0.500  0.288  1.0
  O  O12  1  0.500  0.500  0.712  1.0
  O  O13  1  0.000  0.000  0.712  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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