The material structure described by AgInSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Ag(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with six equivalent In(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ag(1), one In(1), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded to one Ag(1), two equivalent In(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SIn2AgSn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_InAgSnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.734
_cell_length_b   7.734
_cell_length_c   7.734
_cell_angle_alpha   120.133
_cell_angle_beta   119.790
_cell_angle_gamma   90.067
_symmetry_Int_Tables_number   1
_cell_volume   327.258
_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
  In  In0  1  0.000  0.500  0.500  1.0
  In  In1  1  0.500  0.500  0.000  1.0
  Ag  Ag2  1  0.128  0.878  0.250  1.0
  Ag  Ag3  1  0.872  0.122  0.750  1.0
  Sn  Sn4  1  0.500  0.000  0.000  1.0
  Sn  Sn5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.274  0.255  0.019  1.0
  S  S7  1  0.735  0.255  0.481  1.0
  S  S8  1  0.737  0.719  0.483  1.0
  S  S9  1  0.737  0.254  0.017  1.0
  S  S10  1  0.726  0.745  0.981  1.0
  S  S11  1  0.265  0.745  0.519  1.0
  S  S12  1  0.263  0.281  0.517  1.0
  S  S13  1  0.263  0.746  0.983  1.0
[/CIF]
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The material structure described by AgInSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Ag(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with six equivalent In(1)S6 octahedra and corners with six equivalent Sn(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-59°. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Sn(1)S6 octahedra. Sn(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form SnS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Sn(1)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Ag(1), one In(1), and two equivalent Sn(1) atoms. In the second S site, S(2) is bonded to one Ag(1), two equivalent In(1), and one Sn(1) atom to form a mixture of distorted corner and edge-sharing SIn2AgSn trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_InAgSnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.734
_cell_length_b   7.734
_cell_length_c   7.734
_cell_angle_alpha   120.133
_cell_angle_beta   119.790
_cell_angle_gamma   90.067
_symmetry_Int_Tables_number   1
_cell_volume   327.258
_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
  In  In0  1  0.000  0.500  0.500  1.0
  In  In1  1  0.500  0.500  0.000  1.0
  Ag  Ag2  1  0.128  0.878  0.250  1.0
  Ag  Ag3  1  0.872  0.122  0.750  1.0
  Sn  Sn4  1  0.500  0.000  0.000  1.0
  Sn  Sn5  1  0.500  0.500  0.500  1.0
  S  S6  1  0.274  0.255  0.019  1.0
  S  S7  1  0.735  0.255  0.481  1.0
  S  S8  1  0.737  0.719  0.483  1.0
  S  S9  1  0.737  0.254  0.017  1.0
  S  S10  1  0.726  0.745  0.981  1.0
  S  S11  1  0.265  0.745  0.519  1.0
  S  S12  1  0.263  0.281  0.517  1.0
  S  S13  1  0.263  0.746  0.983  1.0
[/CIF]
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