The compound described by ThCu5In crystallizes in the orthorhombic Pnma space group. Th(1) is bonded in a 19-coordinate geometry to three equivalent Cu(2), three equivalent Cu(3), three equivalent Cu(4), six equivalent Cu(1), and four equivalent In(1) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Th(1), one Cu(2), two equivalent Cu(1), two equivalent Cu(3), two equivalent Cu(4), and two equivalent In(1) atoms to form a mixture of face, corner, and edge-sharing CuTh3In2Cu7 cuboctahedra. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to three equivalent Th(1), two equivalent Cu(1), two equivalent Cu(3), and three equivalent In(1) atoms. In the third Cu site, Cu(3) is bonded to three equivalent Th(1), one Cu(4), two equivalent Cu(2), four equivalent Cu(1), and two equivalent In(1) atoms to form a mixture of face, corner, and edge-sharing CuTh3In2Cu7 cuboctahedra. In the fourth Cu site, Cu(4) is bonded in a 9-coordinate geometry to three equivalent Th(1), one Cu(3), four equivalent Cu(1), and one In(1) atom. In(1) is bonded in a 14-coordinate geometry to four equivalent Th(1), one Cu(4), two equivalent Cu(3), three equivalent Cu(2), and four equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThInCu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.045
_cell_length_b   8.271
_cell_length_c   10.592
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   442.013
_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
  Th  Th0  1  0.750  0.247  0.940  1.0
  Th  Th1  1  0.250  0.753  0.060  1.0
  Th  Th2  1  0.750  0.747  0.560  1.0
  Th  Th3  1  0.250  0.253  0.440  1.0
  In  In4  1  0.750  0.360  0.638  1.0
  In  In5  1  0.250  0.640  0.362  1.0
  In  In6  1  0.750  0.860  0.862  1.0
  In  In7  1  0.250  0.140  0.138  1.0
  Cu  Cu8  1  0.000  0.432  0.187  1.0
  Cu  Cu9  1  0.500  0.568  0.813  1.0
  Cu  Cu10  1  0.500  0.932  0.313  1.0
  Cu  Cu11  1  1.000  0.068  0.687  1.0
  Cu  Cu12  1  1.000  0.568  0.813  1.0
  Cu  Cu13  1  0.500  0.432  0.187  1.0
  Cu  Cu14  1  0.500  0.068  0.687  1.0
  Cu  Cu15  1  0.000  0.932  0.313  1.0
  Cu  Cu16  1  0.750  0.439  0.392  1.0
  Cu  Cu17  1  0.250  0.561  0.608  1.0
  Cu  Cu18  1  0.750  0.939  0.108  1.0
  Cu  Cu19  1  0.250  0.061  0.892  1.0
  Cu  Cu20  1  0.750  0.181  0.255  1.0
  Cu  Cu21  1  0.250  0.819  0.745  1.0
  Cu  Cu22  1  0.750  0.681  0.245  1.0
  Cu  Cu23  1  0.250  0.319  0.755  1.0
  Cu  Cu24  1  0.750  0.084  0.484  1.0
  Cu  Cu25  1  0.250  0.916  0.516  1.0
  Cu  Cu26  1  0.750  0.584  0.016  1.0
  Cu  Cu27  1  0.250  0.416  0.984  1.0
[/CIF]
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The compound described by ThCu5In crystallizes in the orthorhombic Pnma space group. Th(1) is bonded in a 19-coordinate geometry to three equivalent Cu(2), three equivalent Cu(3), three equivalent Cu(4), six equivalent Cu(1), and four equivalent In(1) atoms. There are four inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to three equivalent Th(1), one Cu(2), two equivalent Cu(1), two equivalent Cu(3), two equivalent Cu(4), and two equivalent In(1) atoms to form a mixture of face, corner, and edge-sharing CuTh3In2Cu7 cuboctahedra. In the second Cu site, Cu(2) is bonded in a 10-coordinate geometry to three equivalent Th(1), two equivalent Cu(1), two equivalent Cu(3), and three equivalent In(1) atoms. In the third Cu site, Cu(3) is bonded to three equivalent Th(1), one Cu(4), two equivalent Cu(2), four equivalent Cu(1), and two equivalent In(1) atoms to form a mixture of face, corner, and edge-sharing CuTh3In2Cu7 cuboctahedra. In the fourth Cu site, Cu(4) is bonded in a 9-coordinate geometry to three equivalent Th(1), one Cu(3), four equivalent Cu(1), and one In(1) atom. In(1) is bonded in a 14-coordinate geometry to four equivalent Th(1), one Cu(4), two equivalent Cu(3), three equivalent Cu(2), and four equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ThInCu5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.045
_cell_length_b   8.271
_cell_length_c   10.592
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   442.013
_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
  Th  Th0  1  0.750  0.247  0.940  1.0
  Th  Th1  1  0.250  0.753  0.060  1.0
  Th  Th2  1  0.750  0.747  0.560  1.0
  Th  Th3  1  0.250  0.253  0.440  1.0
  In  In4  1  0.750  0.360  0.638  1.0
  In  In5  1  0.250  0.640  0.362  1.0
  In  In6  1  0.750  0.860  0.862  1.0
  In  In7  1  0.250  0.140  0.138  1.0
  Cu  Cu8  1  0.000  0.432  0.187  1.0
  Cu  Cu9  1  0.500  0.568  0.813  1.0
  Cu  Cu10  1  0.500  0.932  0.313  1.0
  Cu  Cu11  1  1.000  0.068  0.687  1.0
  Cu  Cu12  1  1.000  0.568  0.813  1.0
  Cu  Cu13  1  0.500  0.432  0.187  1.0
  Cu  Cu14  1  0.500  0.068  0.687  1.0
  Cu  Cu15  1  0.000  0.932  0.313  1.0
  Cu  Cu16  1  0.750  0.439  0.392  1.0
  Cu  Cu17  1  0.250  0.561  0.608  1.0
  Cu  Cu18  1  0.750  0.939  0.108  1.0
  Cu  Cu19  1  0.250  0.061  0.892  1.0
  Cu  Cu20  1  0.750  0.181  0.255  1.0
  Cu  Cu21  1  0.250  0.819  0.745  1.0
  Cu  Cu22  1  0.750  0.681  0.245  1.0
  Cu  Cu23  1  0.250  0.319  0.755  1.0
  Cu  Cu24  1  0.750  0.084  0.484  1.0
  Cu  Cu25  1  0.250  0.916  0.516  1.0
  Cu  Cu26  1  0.750  0.584  0.016  1.0
  Cu  Cu27  1  0.250  0.416  0.984  1.0
[/CIF]
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