The material structure described by AgCuIn10S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. Ag(1) is bonded to four equivalent S(1) atoms to form AgS4 tetrahedra that share corners with four equivalent In(1)S6 octahedra and corners with eight equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles are 55°. Cu(1) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent In(2)S6 octahedra and corners with eight equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are three inequivalent In sites. In the first In site, In(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form InS6 octahedra that share  a cornercorner with one Ag(1)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with three equivalent In(3)S4 tetrahedra, edges with two equivalent In(2)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. In the second In site, In(2) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form InS6 octahedra that share  a cornercorner with one Cu(1)S4 tetrahedra, corners with two equivalent Ag(1)S4 tetrahedra, corners with three equivalent In(3)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent In(2)S6 octahedra. In the third In site, In(3) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ag(1), one In(1), and two equivalent In(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1), one In(2), and two equivalent In(1) atoms. In the third S site, S(3) is bonded to one In(3) and three equivalent In(2) atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fourth S site, S(4) is bonded to one In(3) and three equivalent In(1) atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. is represented by the CIF card [CIF]
data_In10CuAgS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.725
_cell_length_b   7.725
_cell_length_c   10.920
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   651.609
_cell_formula_units_Z   1
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
  In  In0  1  0.236  0.500  0.130  1.0
  In  In1  1  0.739  0.000  0.633  1.0
  In  In2  1  0.261  0.000  0.633  1.0
  In  In3  1  0.764  0.500  0.130  1.0
  In  In4  1  0.000  0.261  0.367  1.0
  In  In5  1  0.500  0.764  0.870  1.0
  In  In6  1  0.500  0.236  0.870  1.0
  In  In7  1  0.000  0.739  0.367  1.0
  In  In8  1  0.500  0.000  0.250  1.0
  In  In9  1  0.000  0.500  0.750  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Ag  Ag11  1  0.500  0.500  0.500  1.0
  S  S12  1  0.766  0.500  0.366  1.0
  S  S13  1  0.253  0.000  0.874  1.0
  S  S14  1  0.234  0.500  0.366  1.0
  S  S15  1  0.747  0.000  0.874  1.0
  S  S16  1  0.500  0.234  0.634  1.0
  S  S17  1  0.000  0.747  0.126  1.0
  S  S18  1  0.500  0.766  0.634  1.0
  S  S19  1  0.000  0.253  0.126  1.0
  S  S20  1  0.232  0.000  0.385  1.0
  S  S21  1  0.731  0.500  0.884  1.0
  S  S22  1  0.768  0.000  0.385  1.0
  S  S23  1  0.269  0.500  0.884  1.0
  S  S24  1  0.500  0.269  0.116  1.0
  S  S25  1  0.000  0.768  0.615  1.0
  S  S26  1  0.500  0.731  0.116  1.0
  S  S27  1  0.000  0.232  0.615  1.0
[/CIF]
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The material structure described by AgCuIn10S16 is Spinel-derived structured and crystallizes in the tetragonal P-4m2 space group. Ag(1) is bonded to four equivalent S(1) atoms to form AgS4 tetrahedra that share corners with four equivalent In(1)S6 octahedra and corners with eight equivalent In(2)S6 octahedra. The corner-sharing octahedral tilt angles are 55°. Cu(1) is bonded to four equivalent S(2) atoms to form CuS4 tetrahedra that share corners with four equivalent In(2)S6 octahedra and corners with eight equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-54°. There are three inequivalent In sites. In the first In site, In(1) is bonded to one S(1), two equivalent S(2), and three equivalent S(4) atoms to form InS6 octahedra that share  a cornercorner with one Ag(1)S4 tetrahedra, corners with two equivalent Cu(1)S4 tetrahedra, corners with three equivalent In(3)S4 tetrahedra, edges with two equivalent In(2)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. In the second In site, In(2) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form InS6 octahedra that share  a cornercorner with one Cu(1)S4 tetrahedra, corners with two equivalent Ag(1)S4 tetrahedra, corners with three equivalent In(3)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent In(2)S6 octahedra. In the third In site, In(3) is bonded to two equivalent S(3) and two equivalent S(4) atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles range from 59-60°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ag(1), one In(1), and two equivalent In(2) atoms. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Cu(1), one In(2), and two equivalent In(1) atoms. In the third S site, S(3) is bonded to one In(3) and three equivalent In(2) atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. In the fourth S site, S(4) is bonded to one In(3) and three equivalent In(1) atoms to form a mixture of distorted edge and corner-sharing SIn4 tetrahedra. is represented by the CIF card [CIF]
data_In10CuAgS16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.725
_cell_length_b   7.725
_cell_length_c   10.920
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   651.609
_cell_formula_units_Z   1
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
  In  In0  1  0.236  0.500  0.130  1.0
  In  In1  1  0.739  0.000  0.633  1.0
  In  In2  1  0.261  0.000  0.633  1.0
  In  In3  1  0.764  0.500  0.130  1.0
  In  In4  1  0.000  0.261  0.367  1.0
  In  In5  1  0.500  0.764  0.870  1.0
  In  In6  1  0.500  0.236  0.870  1.0
  In  In7  1  0.000  0.739  0.367  1.0
  In  In8  1  0.500  0.000  0.250  1.0
  In  In9  1  0.000  0.500  0.750  1.0
  Cu  Cu10  1  0.000  0.000  0.000  1.0
  Ag  Ag11  1  0.500  0.500  0.500  1.0
  S  S12  1  0.766  0.500  0.366  1.0
  S  S13  1  0.253  0.000  0.874  1.0
  S  S14  1  0.234  0.500  0.366  1.0
  S  S15  1  0.747  0.000  0.874  1.0
  S  S16  1  0.500  0.234  0.634  1.0
  S  S17  1  0.000  0.747  0.126  1.0
  S  S18  1  0.500  0.766  0.634  1.0
  S  S19  1  0.000  0.253  0.126  1.0
  S  S20  1  0.232  0.000  0.385  1.0
  S  S21  1  0.731  0.500  0.884  1.0
  S  S22  1  0.768  0.000  0.385  1.0
  S  S23  1  0.269  0.500  0.884  1.0
  S  S24  1  0.500  0.269  0.116  1.0
  S  S25  1  0.000  0.768  0.615  1.0
  S  S26  1  0.500  0.731  0.116  1.0
  S  S27  1  0.000  0.232  0.615  1.0
[/CIF]
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