The crystal structure described by SrNdCuS3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Nd(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NdS6 octahedra that share corners with two equivalent Nd(1)S6 octahedra, edges with two equivalent Nd(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Nd(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted SSr2Nd2Cu2 octahedra that share corners with two equivalent S(1)Sr2Nd2Cu2 octahedra, corners with two equivalent S(2)Sr3Nd2Cu octahedra, corners with four equivalent S(3)Sr2Nd2Cu square pyramids, edges with two equivalent S(1)Sr2Nd2Cu2 octahedra, edges with five equivalent S(2)Sr3Nd2Cu octahedra, and edges with three equivalent S(3)Sr2Nd2Cu square pyramids. The corner-sharing octahedral tilt angles range from 10-26°. In the second S site, S(2) is bonded to three equivalent Sr(1), two equivalent Nd(1), and one Cu(1) atom to form distorted SSr3Nd2Cu octahedra that share corners with two equivalent S(1)Sr2Nd2Cu2 octahedra, corners with six equivalent S(3)Sr2Nd2Cu square pyramids, edges with four equivalent S(2)Sr3Nd2Cu octahedra, edges with five equivalent S(1)Sr2Nd2Cu2 octahedra,  an edgeedge with one S(3)Sr2Nd2Cu square pyramid, and  a faceface with one S(3)Sr2Nd2Cu square pyramid. The corner-sharing octahedral tilt angles are 26°. In the third S site, S(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and one Cu(1) atom to form distorted SSr2Nd2Cu square pyramids that share corners with four equivalent S(1)Sr2Nd2Cu2 octahedra, corners with six equivalent S(2)Sr3Nd2Cu octahedra,  an edgeedge with one S(2)Sr3Nd2Cu octahedra, edges with three equivalent S(1)Sr2Nd2Cu2 octahedra, edges with two equivalent S(3)Sr2Nd2Cu square pyramids, and  a faceface with one S(2)Sr3Nd2Cu octahedra. The corner-sharing octahedral tilt angles range from 6-81°. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNdCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   10.676
_cell_length_c   12.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   557.769
_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  0.212  0.997  1.0
  Sr  Sr1  1  0.250  0.712  0.503  1.0
  Sr  Sr2  1  0.750  0.788  0.003  1.0
  Sr  Sr3  1  0.750  0.288  0.497  1.0
  Nd  Nd4  1  0.250  0.483  0.233  1.0
  Nd  Nd5  1  0.250  0.983  0.267  1.0
  Nd  Nd6  1  0.750  0.517  0.767  1.0
  Nd  Nd7  1  0.750  0.017  0.733  1.0
  Cu  Cu8  1  0.250  0.267  0.722  1.0
  Cu  Cu9  1  0.250  0.767  0.778  1.0
  Cu  Cu10  1  0.750  0.733  0.278  1.0
  Cu  Cu11  1  0.750  0.233  0.222  1.0
  S  S12  1  0.250  0.241  0.326  1.0
  S  S13  1  0.250  0.741  0.174  1.0
  S  S14  1  0.750  0.759  0.674  1.0
  S  S15  1  0.750  0.259  0.826  1.0
  S  S16  1  0.250  0.448  0.620  1.0
  S  S17  1  0.250  0.948  0.880  1.0
  S  S18  1  0.750  0.552  0.380  1.0
  S  S19  1  0.750  0.052  0.120  1.0
  S  S20  1  0.250  0.106  0.601  1.0
  S  S21  1  0.250  0.606  0.899  1.0
  S  S22  1  0.750  0.894  0.399  1.0
  S  S23  1  0.750  0.394  0.101  1.0
[/CIF]
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The crystal structure described by SrNdCuS3 crystallizes in the orthorhombic Pnma space group. Sr(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Nd(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NdS6 octahedra that share corners with two equivalent Nd(1)S6 octahedra, edges with two equivalent Nd(1)S6 octahedra, and edges with four equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. Cu(1) is bonded to one S(2), one S(3), and two equivalent S(1) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(1)S4 tetrahedra and edges with four equivalent Nd(1)S6 octahedra. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Cu(1) atoms to form distorted SSr2Nd2Cu2 octahedra that share corners with two equivalent S(1)Sr2Nd2Cu2 octahedra, corners with two equivalent S(2)Sr3Nd2Cu octahedra, corners with four equivalent S(3)Sr2Nd2Cu square pyramids, edges with two equivalent S(1)Sr2Nd2Cu2 octahedra, edges with five equivalent S(2)Sr3Nd2Cu octahedra, and edges with three equivalent S(3)Sr2Nd2Cu square pyramids. The corner-sharing octahedral tilt angles range from 10-26°. In the second S site, S(2) is bonded to three equivalent Sr(1), two equivalent Nd(1), and one Cu(1) atom to form distorted SSr3Nd2Cu octahedra that share corners with two equivalent S(1)Sr2Nd2Cu2 octahedra, corners with six equivalent S(3)Sr2Nd2Cu square pyramids, edges with four equivalent S(2)Sr3Nd2Cu octahedra, edges with five equivalent S(1)Sr2Nd2Cu2 octahedra,  an edgeedge with one S(3)Sr2Nd2Cu square pyramid, and  a faceface with one S(3)Sr2Nd2Cu square pyramid. The corner-sharing octahedral tilt angles are 26°. In the third S site, S(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and one Cu(1) atom to form distorted SSr2Nd2Cu square pyramids that share corners with four equivalent S(1)Sr2Nd2Cu2 octahedra, corners with six equivalent S(2)Sr3Nd2Cu octahedra,  an edgeedge with one S(2)Sr3Nd2Cu octahedra, edges with three equivalent S(1)Sr2Nd2Cu2 octahedra, edges with two equivalent S(3)Sr2Nd2Cu square pyramids, and  a faceface with one S(2)Sr3Nd2Cu octahedra. The corner-sharing octahedral tilt angles range from 6-81°. is represented by the Crystallographic Information File (CIF) [CIF]
data_SrNdCuS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.021
_cell_length_b   10.676
_cell_length_c   12.994
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   557.769
_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  0.212  0.997  1.0
  Sr  Sr1  1  0.250  0.712  0.503  1.0
  Sr  Sr2  1  0.750  0.788  0.003  1.0
  Sr  Sr3  1  0.750  0.288  0.497  1.0
  Nd  Nd4  1  0.250  0.483  0.233  1.0
  Nd  Nd5  1  0.250  0.983  0.267  1.0
  Nd  Nd6  1  0.750  0.517  0.767  1.0
  Nd  Nd7  1  0.750  0.017  0.733  1.0
  Cu  Cu8  1  0.250  0.267  0.722  1.0
  Cu  Cu9  1  0.250  0.767  0.778  1.0
  Cu  Cu10  1  0.750  0.733  0.278  1.0
  Cu  Cu11  1  0.750  0.233  0.222  1.0
  S  S12  1  0.250  0.241  0.326  1.0
  S  S13  1  0.250  0.741  0.174  1.0
  S  S14  1  0.750  0.759  0.674  1.0
  S  S15  1  0.750  0.259  0.826  1.0
  S  S16  1  0.250  0.448  0.620  1.0
  S  S17  1  0.250  0.948  0.880  1.0
  S  S18  1  0.750  0.552  0.380  1.0
  S  S19  1  0.750  0.052  0.120  1.0
  S  S20  1  0.250  0.106  0.601  1.0
  S  S21  1  0.250  0.606  0.899  1.0
  S  S22  1  0.750  0.894  0.399  1.0
  S  S23  1  0.750  0.394  0.101  1.0
[/CIF]
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