The material structure described by Sc2Cu3TlS5 crystallizes in the orthorhombic Cmcm space group. Sc(1) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form ScS6 octahedra that share  a cornercorner with one Sc(1)S6 octahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with four equivalent Sc(1)S6 octahedra, edges with two equivalent Cu(2)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Sc(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with three equivalent Sc(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-57°. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Sc(1)S6 octahedra. Tl(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Sc(1), two equivalent Cu(2), and two equivalent Tl(1) atoms. In the second S site, S(2) is bonded to three equivalent Sc(1), two equivalent Cu(1), and one Tl(1) atom to form a mixture of distorted corner and edge-sharing SSc3TlCu2 square pyramids. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to two equivalent Sc(1), one Cu(2), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2TlCu3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.124
_cell_length_b   7.124
_cell_length_c   15.755
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.067
_symmetry_Int_Tables_number   1
_cell_volume   411.056
_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
  Sc  Sc0  1  0.693  0.307  0.594  1.0
  Sc  Sc1  1  0.307  0.693  0.406  1.0
  Sc  Sc2  1  0.307  0.693  0.094  1.0
  Sc  Sc3  1  0.693  0.307  0.906  1.0
  Tl  Tl4  1  0.569  0.431  0.250  1.0
  Tl  Tl5  1  0.431  0.569  0.750  1.0
  Cu  Cu6  1  0.917  0.083  0.544  1.0
  Cu  Cu7  1  0.083  0.917  0.456  1.0
  Cu  Cu8  1  0.083  0.917  0.044  1.0
  Cu  Cu9  1  0.917  0.083  0.956  1.0
  Cu  Cu10  1  0.855  0.145  0.250  1.0
  Cu  Cu11  1  0.145  0.855  0.750  1.0
  S  S12  1  0.258  0.742  0.250  1.0
  S  S13  1  0.742  0.258  0.750  1.0
  S  S14  1  0.673  0.327  0.069  1.0
  S  S15  1  0.327  0.673  0.931  1.0
  S  S16  1  0.327  0.673  0.569  1.0
  S  S17  1  0.673  0.327  0.431  1.0
  S  S18  1  0.934  0.066  0.113  1.0
  S  S19  1  0.066  0.934  0.887  1.0
  S  S20  1  0.066  0.934  0.613  1.0
  S  S21  1  0.934  0.066  0.387  1.0
[/CIF]
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The material structure described by Sc2Cu3TlS5 crystallizes in the orthorhombic Cmcm space group. Sc(1) is bonded to one S(1), two equivalent S(3), and three equivalent S(2) atoms to form ScS6 octahedra that share  a cornercorner with one Sc(1)S6 octahedra, corners with four equivalent Cu(1)S4 tetrahedra, edges with four equivalent Sc(1)S6 octahedra, edges with two equivalent Cu(2)S4 tetrahedra, and edges with three equivalent Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form distorted CuS4 tetrahedra that share corners with four equivalent Sc(1)S6 octahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with two equivalent Cu(2)S4 tetrahedra, edges with three equivalent Sc(1)S6 octahedra, and  an edgeedge with one Cu(1)S4 tetrahedra. The corner-sharing octahedral tilt angles range from 11-57°. In the second Cu site, Cu(2) is bonded to two equivalent S(1) and two equivalent S(3) atoms to form CuS4 tetrahedra that share corners with two equivalent Cu(2)S4 tetrahedra, corners with four equivalent Cu(1)S4 tetrahedra, and edges with four equivalent Sc(1)S6 octahedra. Tl(1) is bonded in a 4-coordinate geometry to two equivalent S(1) and two equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to two equivalent Sc(1), two equivalent Cu(2), and two equivalent Tl(1) atoms. In the second S site, S(2) is bonded to three equivalent Sc(1), two equivalent Cu(1), and one Tl(1) atom to form a mixture of distorted corner and edge-sharing SSc3TlCu2 square pyramids. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to two equivalent Sc(1), one Cu(2), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2TlCu3S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.124
_cell_length_b   7.124
_cell_length_c   15.755
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.067
_symmetry_Int_Tables_number   1
_cell_volume   411.056
_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
  Sc  Sc0  1  0.693  0.307  0.594  1.0
  Sc  Sc1  1  0.307  0.693  0.406  1.0
  Sc  Sc2  1  0.307  0.693  0.094  1.0
  Sc  Sc3  1  0.693  0.307  0.906  1.0
  Tl  Tl4  1  0.569  0.431  0.250  1.0
  Tl  Tl5  1  0.431  0.569  0.750  1.0
  Cu  Cu6  1  0.917  0.083  0.544  1.0
  Cu  Cu7  1  0.083  0.917  0.456  1.0
  Cu  Cu8  1  0.083  0.917  0.044  1.0
  Cu  Cu9  1  0.917  0.083  0.956  1.0
  Cu  Cu10  1  0.855  0.145  0.250  1.0
  Cu  Cu11  1  0.145  0.855  0.750  1.0
  S  S12  1  0.258  0.742  0.250  1.0
  S  S13  1  0.742  0.258  0.750  1.0
  S  S14  1  0.673  0.327  0.069  1.0
  S  S15  1  0.327  0.673  0.931  1.0
  S  S16  1  0.327  0.673  0.569  1.0
  S  S17  1  0.673  0.327  0.431  1.0
  S  S18  1  0.934  0.066  0.113  1.0
  S  S19  1  0.066  0.934  0.887  1.0
  S  S20  1  0.066  0.934  0.613  1.0
  S  S21  1  0.934  0.066  0.387  1.0
[/CIF]
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