The material structure described by Sc2Cu3TlSe5 crystallizes in the orthorhombic Cmcm space group. Sc(1) is bonded to one Se(1), two equivalent Se(2), and three equivalent Se(3) atoms to form ScSe6 octahedra that share  a cornercorner with one Sc(1)Se6 octahedra, corners with four equivalent Cu(1)Se4 tetrahedra, edges with four equivalent Sc(1)Se6 octahedra, edges with two equivalent Cu(2)Se4 tetrahedra, and edges with three equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Sc(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, edges with three equivalent Sc(1)Se6 octahedra, and  an edgeedge with one Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-60°. In the second Cu site, Cu(2) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(2)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and edges with four equivalent Sc(1)Se6 octahedra. Tl(1) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(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 Se site, Se(2) is bonded in a distorted pentagonal planar geometry to two equivalent Sc(1), one Cu(2), and two equivalent Cu(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to three equivalent Sc(1), two equivalent Cu(1), and one Tl(1) atom. is represented by the CIF file [CIF]
data_Sc2TlCu3Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.446
_cell_length_b   7.446
_cell_length_c   16.385
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.978
_symmetry_Int_Tables_number   1
_cell_volume   468.183
_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  0.692  0.308  0.594  1.0
  Sc  Sc1  1  0.308  0.692  0.406  1.0
  Sc  Sc2  1  0.308  0.692  0.094  1.0
  Sc  Sc3  1  0.692  0.308  0.906  1.0
  Tl  Tl4  1  0.565  0.435  0.250  1.0
  Tl  Tl5  1  0.435  0.565  0.750  1.0
  Cu  Cu6  1  0.917  0.083  0.536  1.0
  Cu  Cu7  1  0.083  0.917  0.464  1.0
  Cu  Cu8  1  0.083  0.917  0.036  1.0
  Cu  Cu9  1  0.917  0.083  0.964  1.0
  Cu  Cu10  1  0.847  0.153  0.250  1.0
  Cu  Cu11  1  0.153  0.847  0.750  1.0
  Se  Se12  1  0.250  0.750  0.250  1.0
  Se  Se13  1  0.750  0.250  0.750  1.0
  Se  Se14  1  0.937  0.063  0.117  1.0
  Se  Se15  1  0.063  0.937  0.883  1.0
  Se  Se16  1  0.063  0.937  0.617  1.0
  Se  Se17  1  0.937  0.063  0.383  1.0
  Se  Se18  1  0.674  0.326  0.071  1.0
  Se  Se19  1  0.326  0.674  0.929  1.0
  Se  Se20  1  0.326  0.674  0.571  1.0
  Se  Se21  1  0.674  0.326  0.429  1.0
[/CIF]
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The material structure described by Sc2Cu3TlSe5 crystallizes in the orthorhombic Cmcm space group. Sc(1) is bonded to one Se(1), two equivalent Se(2), and three equivalent Se(3) atoms to form ScSe6 octahedra that share  a cornercorner with one Sc(1)Se6 octahedra, corners with four equivalent Cu(1)Se4 tetrahedra, edges with four equivalent Sc(1)Se6 octahedra, edges with two equivalent Cu(2)Se4 tetrahedra, and edges with three equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent Sc(1)Se6 octahedra, corners with two equivalent Cu(1)Se4 tetrahedra, corners with two equivalent Cu(2)Se4 tetrahedra, edges with three equivalent Sc(1)Se6 octahedra, and  an edgeedge with one Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-60°. In the second Cu site, Cu(2) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(2)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and edges with four equivalent Sc(1)Se6 octahedra. Tl(1) is bonded in a 4-coordinate geometry to two equivalent Se(1) and two equivalent Se(3) atoms. There are three inequivalent Se sites. In the first Se site, Se(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 Se site, Se(2) is bonded in a distorted pentagonal planar geometry to two equivalent Sc(1), one Cu(2), and two equivalent Cu(1) atoms. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to three equivalent Sc(1), two equivalent Cu(1), and one Tl(1) atom. is represented by the CIF file [CIF]
data_Sc2TlCu3Se5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.446
_cell_length_b   7.446
_cell_length_c   16.385
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   148.978
_symmetry_Int_Tables_number   1
_cell_volume   468.183
_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  0.692  0.308  0.594  1.0
  Sc  Sc1  1  0.308  0.692  0.406  1.0
  Sc  Sc2  1  0.308  0.692  0.094  1.0
  Sc  Sc3  1  0.692  0.308  0.906  1.0
  Tl  Tl4  1  0.565  0.435  0.250  1.0
  Tl  Tl5  1  0.435  0.565  0.750  1.0
  Cu  Cu6  1  0.917  0.083  0.536  1.0
  Cu  Cu7  1  0.083  0.917  0.464  1.0
  Cu  Cu8  1  0.083  0.917  0.036  1.0
  Cu  Cu9  1  0.917  0.083  0.964  1.0
  Cu  Cu10  1  0.847  0.153  0.250  1.0
  Cu  Cu11  1  0.153  0.847  0.750  1.0
  Se  Se12  1  0.250  0.750  0.250  1.0
  Se  Se13  1  0.750  0.250  0.750  1.0
  Se  Se14  1  0.937  0.063  0.117  1.0
  Se  Se15  1  0.063  0.937  0.883  1.0
  Se  Se16  1  0.063  0.937  0.617  1.0
  Se  Se17  1  0.937  0.063  0.383  1.0
  Se  Se18  1  0.674  0.326  0.071  1.0
  Se  Se19  1  0.326  0.674  0.929  1.0
  Se  Se20  1  0.326  0.674  0.571  1.0
  Se  Se21  1  0.674  0.326  0.429  1.0
[/CIF]
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