The structure described by Sr2CuCrO3S 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. Cr(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing CrO5 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 Cr(1) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(1)Sr4Cr2 octahedra, corners with six equivalent O(2)Sr5Cr octahedra, edges with two equivalent O(1)Sr4Cr2 octahedra, faces with two equivalent O(2)Sr5Cr octahedra, and faces with four equivalent O(1)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Cr(1) atom to form distorted OSr5Cr octahedra that share corners with four equivalent O(2)Sr5Cr octahedra, corners with twelve equivalent O(1)Sr4Cr2 octahedra, edges with eight equivalent O(2)Sr5Cr octahedra, and faces with four equivalent O(1)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. is represented by the CIF file [CIF]
data_Sr2CrCuSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.945
_cell_length_b   3.945
_cell_length_c   15.622
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.088
_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  0.186  1.0
  Sr  Sr1  1  0.500  0.000  0.814  1.0
  Sr  Sr2  1  0.000  0.500  0.413  1.0
  Sr  Sr3  1  0.500  0.000  0.587  1.0
  Cr  Cr4  1  0.500  0.000  0.308  1.0
  Cr  Cr5  1  0.000  0.500  0.692  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  0.091  1.0
  S  S9  1  0.000  0.500  0.909  1.0
  O  O10  1  0.000  0.000  0.290  1.0
  O  O11  1  0.500  0.500  0.290  1.0
  O  O12  1  0.500  0.500  0.710  1.0
  O  O13  1  0.000  0.000  0.710  1.0
  O  O14  1  0.500  0.000  0.431  1.0
  O  O15  1  0.000  0.500  0.569  1.0
[/CIF]
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The structure described by Sr2CuCrO3S 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. Cr(1) is bonded to one O(2) and four equivalent O(1) atoms to form corner-sharing CrO5 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 Cr(1) atoms to form distorted OSr4Cr2 octahedra that share corners with two equivalent O(1)Sr4Cr2 octahedra, corners with six equivalent O(2)Sr5Cr octahedra, edges with two equivalent O(1)Sr4Cr2 octahedra, faces with two equivalent O(2)Sr5Cr octahedra, and faces with four equivalent O(1)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 17-55°. In the second O site, O(2) is bonded to five equivalent Sr(2) and one Cr(1) atom to form distorted OSr5Cr octahedra that share corners with four equivalent O(2)Sr5Cr octahedra, corners with twelve equivalent O(1)Sr4Cr2 octahedra, edges with eight equivalent O(2)Sr5Cr octahedra, and faces with four equivalent O(1)Sr4Cr2 octahedra. The corner-sharing octahedral tilt angles range from 12-55°. is represented by the CIF file [CIF]
data_Sr2CrCuSO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.945
_cell_length_b   3.945
_cell_length_c   15.622
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   243.088
_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  0.186  1.0
  Sr  Sr1  1  0.500  0.000  0.814  1.0
  Sr  Sr2  1  0.000  0.500  0.413  1.0
  Sr  Sr3  1  0.500  0.000  0.587  1.0
  Cr  Cr4  1  0.500  0.000  0.308  1.0
  Cr  Cr5  1  0.000  0.500  0.692  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  0.091  1.0
  S  S9  1  0.000  0.500  0.909  1.0
  O  O10  1  0.000  0.000  0.290  1.0
  O  O11  1  0.500  0.500  0.290  1.0
  O  O12  1  0.500  0.500  0.710  1.0
  O  O13  1  0.000  0.000  0.710  1.0
  O  O14  1  0.500  0.000  0.431  1.0
  O  O15  1  0.000  0.500  0.569  1.0
[/CIF]
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