The material structure described by SrGdCuS3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. Gd(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form GdS6 octahedra that share corners with two equivalent Gd(1)S6 octahedra, edges with two equivalent Gd(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Gd(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sr(1), two equivalent Gd(1), and one Cu(1) atom to form distorted SSr3Gd2Cu octahedra that share corners with two equivalent S(2)Sr2Gd2Cu2 octahedra, corners with six equivalent S(3)Sr2Gd2Cu square pyramids, edges with four equivalent S(1)Sr3Gd2Cu octahedra, edges with five equivalent S(2)Sr2Gd2Cu2 octahedra,  an edgeedge with one S(3)Sr2Gd2Cu square pyramid, and  a faceface with one S(3)Sr2Gd2Cu square pyramid. The corner-sharing octahedral tilt angles are 30°. In the second S site, S(2) is bonded to two equivalent Sr(1), two equivalent Gd(1), and two equivalent Cu(1) atoms to form distorted SSr2Gd2Cu2 octahedra that share corners with two equivalent S(2)Sr2Gd2Cu2 octahedra, corners with two equivalent S(1)Sr3Gd2Cu octahedra, corners with four equivalent S(3)Sr2Gd2Cu square pyramids, edges with two equivalent S(2)Sr2Gd2Cu2 octahedra, edges with five equivalent S(1)Sr3Gd2Cu octahedra, and edges with three equivalent S(3)Sr2Gd2Cu square pyramids. The corner-sharing octahedral tilt angles range from 6-30°. In the third S site, S(3) is bonded to two equivalent Sr(1), two equivalent Gd(1), and one Cu(1) atom to form distorted SSr2Gd2Cu square pyramids that share corners with four equivalent S(2)Sr2Gd2Cu2 octahedra, corners with six equivalent S(1)Sr3Gd2Cu octahedra,  an edgeedge with one S(1)Sr3Gd2Cu octahedra, edges with three equivalent S(2)Sr2Gd2Cu2 octahedra, edges with two equivalent S(3)Sr2Gd2Cu square pyramids, and  a faceface with one S(1)Sr3Gd2Cu octahedra. The corner-sharing octahedral tilt angles range from 3-85°. is represented by the CIF file [CIF]
data_SrGdCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.960
_cell_length_b   10.362
_cell_length_c   12.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.333
_cell_formula_units_Z   4
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  0.250  0.776  0.502  1.0
  Sr  Sr1  1  0.250  0.276  0.998  1.0
  Sr  Sr2  1  0.750  0.224  0.498  1.0
  Sr  Sr3  1  0.750  0.724  0.002  1.0
  Gd  Gd4  1  0.250  0.514  0.260  1.0
  Gd  Gd5  1  0.250  0.014  0.240  1.0
  Gd  Gd6  1  0.750  0.486  0.740  1.0
  Gd  Gd7  1  0.750  0.986  0.760  1.0
  Cu  Cu8  1  0.250  0.737  0.778  1.0
  Cu  Cu9  1  0.250  0.237  0.722  1.0
  Cu  Cu10  1  0.750  0.263  0.222  1.0
  Cu  Cu11  1  0.750  0.763  0.278  1.0
  S  S12  1  0.250  0.553  0.882  1.0
  S  S13  1  0.250  0.053  0.618  1.0
  S  S14  1  0.750  0.447  0.118  1.0
  S  S15  1  0.750  0.947  0.382  1.0
  S  S16  1  0.250  0.759  0.174  1.0
  S  S17  1  0.250  0.259  0.326  1.0
  S  S18  1  0.750  0.241  0.826  1.0
  S  S19  1  0.750  0.741  0.674  1.0
  S  S20  1  0.250  0.909  0.893  1.0
  S  S21  1  0.250  0.409  0.607  1.0
  S  S22  1  0.750  0.091  0.107  1.0
  S  S23  1  0.750  0.591  0.393  1.0
[/CIF]
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The material structure described by SrGdCuS3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(3), and three equivalent S(1) atoms. Gd(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form GdS6 octahedra that share corners with two equivalent Gd(1)S6 octahedra, edges with two equivalent Gd(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. Cu(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Gd(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Sr(1), two equivalent Gd(1), and one Cu(1) atom to form distorted SSr3Gd2Cu octahedra that share corners with two equivalent S(2)Sr2Gd2Cu2 octahedra, corners with six equivalent S(3)Sr2Gd2Cu square pyramids, edges with four equivalent S(1)Sr3Gd2Cu octahedra, edges with five equivalent S(2)Sr2Gd2Cu2 octahedra,  an edgeedge with one S(3)Sr2Gd2Cu square pyramid, and  a faceface with one S(3)Sr2Gd2Cu square pyramid. The corner-sharing octahedral tilt angles are 30°. In the second S site, S(2) is bonded to two equivalent Sr(1), two equivalent Gd(1), and two equivalent Cu(1) atoms to form distorted SSr2Gd2Cu2 octahedra that share corners with two equivalent S(2)Sr2Gd2Cu2 octahedra, corners with two equivalent S(1)Sr3Gd2Cu octahedra, corners with four equivalent S(3)Sr2Gd2Cu square pyramids, edges with two equivalent S(2)Sr2Gd2Cu2 octahedra, edges with five equivalent S(1)Sr3Gd2Cu octahedra, and edges with three equivalent S(3)Sr2Gd2Cu square pyramids. The corner-sharing octahedral tilt angles range from 6-30°. In the third S site, S(3) is bonded to two equivalent Sr(1), two equivalent Gd(1), and one Cu(1) atom to form distorted SSr2Gd2Cu square pyramids that share corners with four equivalent S(2)Sr2Gd2Cu2 octahedra, corners with six equivalent S(1)Sr3Gd2Cu octahedra,  an edgeedge with one S(1)Sr3Gd2Cu octahedra, edges with three equivalent S(2)Sr2Gd2Cu2 octahedra, edges with two equivalent S(3)Sr2Gd2Cu square pyramids, and  a faceface with one S(1)Sr3Gd2Cu octahedra. The corner-sharing octahedral tilt angles range from 3-85°. is represented by the CIF file [CIF]
data_SrGdCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.960
_cell_length_b   10.362
_cell_length_c   12.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   532.333
_cell_formula_units_Z   4
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  0.250  0.776  0.502  1.0
  Sr  Sr1  1  0.250  0.276  0.998  1.0
  Sr  Sr2  1  0.750  0.224  0.498  1.0
  Sr  Sr3  1  0.750  0.724  0.002  1.0
  Gd  Gd4  1  0.250  0.514  0.260  1.0
  Gd  Gd5  1  0.250  0.014  0.240  1.0
  Gd  Gd6  1  0.750  0.486  0.740  1.0
  Gd  Gd7  1  0.750  0.986  0.760  1.0
  Cu  Cu8  1  0.250  0.737  0.778  1.0
  Cu  Cu9  1  0.250  0.237  0.722  1.0
  Cu  Cu10  1  0.750  0.263  0.222  1.0
  Cu  Cu11  1  0.750  0.763  0.278  1.0
  S  S12  1  0.250  0.553  0.882  1.0
  S  S13  1  0.250  0.053  0.618  1.0
  S  S14  1  0.750  0.447  0.118  1.0
  S  S15  1  0.750  0.947  0.382  1.0
  S  S16  1  0.250  0.759  0.174  1.0
  S  S17  1  0.250  0.259  0.326  1.0
  S  S18  1  0.750  0.241  0.826  1.0
  S  S19  1  0.750  0.741  0.674  1.0
  S  S20  1  0.250  0.909  0.893  1.0
  S  S21  1  0.250  0.409  0.607  1.0
  S  S22  1  0.750  0.091  0.107  1.0
  S  S23  1  0.750  0.591  0.393  1.0
[/CIF]
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