The compound described by AgCrTiS4 is Spinel-derived structured and crystallizes in the orthorhombic Ima2 space group. Ti(1) is bonded to one S(1), one S(3), and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Ag(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Cr(1), and one Ag(1) atom. In the third S site, S(3) is bonded to one Ti(1), two equivalent Cr(1), and one Ag(1) atom to form corner-sharing STiCr2Ag tetrahedra. is represented by the CIF card [CIF]
data_TiCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.265
_cell_length_b   7.265
_cell_length_c   7.265
_cell_angle_alpha   120.165
_cell_angle_beta   119.112
_cell_angle_gamma   90.629
_symmetry_Int_Tables_number   1
_cell_volume   272.569
_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
  Ti  Ti0  1  0.993  0.719  0.226  1.0
  Ti  Ti1  1  0.007  0.233  0.726  1.0
  Cr  Cr2  1  0.500  0.256  0.756  1.0
  Cr  Cr3  1  0.000  0.256  0.256  1.0
  Ag  Ag4  1  0.372  0.886  0.014  1.0
  Ag  Ag5  1  0.628  0.642  0.514  1.0
  S  S6  1  0.759  0.485  0.226  1.0
  S  S7  1  0.760  0.482  0.767  1.0
  S  S8  1  0.215  0.482  0.222  1.0
  S  S9  1  0.766  0.056  0.790  1.0
  S  S10  1  0.234  0.024  0.290  1.0
  S  S11  1  0.241  0.467  0.726  1.0
  S  S12  1  0.785  0.007  0.267  1.0
  S  S13  1  0.240  0.007  0.722  1.0
[/CIF]
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The compound described by AgCrTiS4 is Spinel-derived structured and crystallizes in the orthorhombic Ima2 space group. Ti(1) is bonded to one S(1), one S(3), and four equivalent S(2) atoms to form TiS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Ti(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. Ag(1) is bonded to one S(1), one S(3), and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with six equivalent Ti(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-65°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ti(1), one Cr(1), and one Ag(1) atom. In the third S site, S(3) is bonded to one Ti(1), two equivalent Cr(1), and one Ag(1) atom to form corner-sharing STiCr2Ag tetrahedra. is represented by the CIF card [CIF]
data_TiCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.265
_cell_length_b   7.265
_cell_length_c   7.265
_cell_angle_alpha   120.165
_cell_angle_beta   119.112
_cell_angle_gamma   90.629
_symmetry_Int_Tables_number   1
_cell_volume   272.569
_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
  Ti  Ti0  1  0.993  0.719  0.226  1.0
  Ti  Ti1  1  0.007  0.233  0.726  1.0
  Cr  Cr2  1  0.500  0.256  0.756  1.0
  Cr  Cr3  1  0.000  0.256  0.256  1.0
  Ag  Ag4  1  0.372  0.886  0.014  1.0
  Ag  Ag5  1  0.628  0.642  0.514  1.0
  S  S6  1  0.759  0.485  0.226  1.0
  S  S7  1  0.760  0.482  0.767  1.0
  S  S8  1  0.215  0.482  0.222  1.0
  S  S9  1  0.766  0.056  0.790  1.0
  S  S10  1  0.234  0.024  0.290  1.0
  S  S11  1  0.241  0.467  0.726  1.0
  S  S12  1  0.785  0.007  0.267  1.0
  S  S13  1  0.240  0.007  0.722  1.0
[/CIF]
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