The compound described by AgCuIn2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. Ag(1) is bonded to four equivalent Se(1) atoms to form AgSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. Se(1) is bonded to one Ag(1), one Cu(1), one In(1), and one In(2) atom to form corner-sharing SeIn2CuAg tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_In2CuAgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.331
_cell_length_b   7.331
_cell_length_c   7.331
_cell_angle_alpha   131.309
_cell_angle_beta   131.309
_cell_angle_gamma   71.323
_symmetry_Int_Tables_number   1
_cell_volume   217.573
_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  0.750  0.250  0.500  1.0
  In  In1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Ag  Ag3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.117  0.118  0.471  1.0
  Se  Se5  1  0.647  0.646  0.529  1.0
  Se  Se6  1  0.354  0.883  0.001  1.0
  Se  Se7  1  0.882  0.353  0.999  1.0
[/CIF]
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The compound described by AgCuIn2Se4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. Ag(1) is bonded to four equivalent Se(1) atoms to form AgSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra, corners with four equivalent In(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. There are two inequivalent In sites. In the first In site, In(1) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent In(2)Se4 tetrahedra. In the second In site, In(2) is bonded to four equivalent Se(1) atoms to form InSe4 tetrahedra that share corners with four equivalent Ag(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent In(1)Se4 tetrahedra. Se(1) is bonded to one Ag(1), one Cu(1), one In(1), and one In(2) atom to form corner-sharing SeIn2CuAg tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_In2CuAgSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.331
_cell_length_b   7.331
_cell_length_c   7.331
_cell_angle_alpha   131.309
_cell_angle_beta   131.309
_cell_angle_gamma   71.323
_symmetry_Int_Tables_number   1
_cell_volume   217.573
_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  0.750  0.250  0.500  1.0
  In  In1  1  0.500  0.500  0.000  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Ag  Ag3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.117  0.118  0.471  1.0
  Se  Se5  1  0.647  0.646  0.529  1.0
  Se  Se6  1  0.354  0.883  0.001  1.0
  Se  Se7  1  0.882  0.353  0.999  1.0
[/CIF]
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