The material described by AgCrTiS4 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Ti(1) is bonded to one S(3), one S(4), two equivalent S(1), and two 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, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) 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(2), one S(3), and one S(4) atom to form AgS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(2)S6 octahedra, and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-66°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Cr(2), and one Ag(1) atom. In the second S site, S(2) is bonded to two equivalent Ti(1), one Cr(1), and one Ag(1) atom to form distorted STi2CrAg trigonal pyramids that share corners with three equivalent S(3)TiCr2Ag tetrahedra, corners with three equivalent S(2)Ti2CrAg trigonal pyramids, and  an edgeedge with one S(3)TiCr2Ag tetrahedra. In the third S site, S(3) is bonded to one Ti(1), one Cr(1), one Cr(2), and one Ag(1) atom to form STiCr2Ag tetrahedra that share corners with two equivalent S(3)TiCr2Ag tetrahedra, corners with three equivalent S(2)Ti2CrAg trigonal pyramids, and  an edgeedge with one S(2)Ti2CrAg trigonal pyramid. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(1), one Cr(2), and one Ag(1) atom. is represented by the CIF file [CIF]
data_TiCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.263
_cell_length_b   7.263
_cell_length_c   7.366
_cell_angle_alpha   59.626
_cell_angle_beta   59.626
_cell_angle_gamma   60.002
_symmetry_Int_Tables_number   1
_cell_volume   273.219
_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  0.519  0.967  0.013  1.0
  Ti  Ti1  1  0.033  0.481  0.987  1.0
  Cr  Cr2  1  0.495  0.505  0.000  1.0
  Cr  Cr3  1  0.494  0.506  0.500  1.0
  Ag  Ag4  1  0.864  0.893  0.373  1.0
  Ag  Ag5  1  0.107  0.136  0.627  1.0
  S  S6  1  0.744  0.731  0.242  1.0
  S  S7  1  0.266  0.258  0.214  1.0
  S  S8  1  0.694  0.274  0.766  1.0
  S  S9  1  0.265  0.717  0.759  1.0
  S  S10  1  0.283  0.735  0.241  1.0
  S  S11  1  0.726  0.306  0.234  1.0
  S  S12  1  0.269  0.256  0.758  1.0
  S  S13  1  0.742  0.734  0.786  1.0
[/CIF]
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The material described by AgCrTiS4 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Ti(1) is bonded to one S(3), one S(4), two equivalent S(1), and two 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, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Ti(1)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) 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(2), one S(3), and one S(4) atom to form AgS4 tetrahedra that share corners with three equivalent Cr(1)S6 octahedra, corners with three equivalent Cr(2)S6 octahedra, and corners with six equivalent Ti(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-66°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti(1), one Cr(2), and one Ag(1) atom. In the second S site, S(2) is bonded to two equivalent Ti(1), one Cr(1), and one Ag(1) atom to form distorted STi2CrAg trigonal pyramids that share corners with three equivalent S(3)TiCr2Ag tetrahedra, corners with three equivalent S(2)Ti2CrAg trigonal pyramids, and  an edgeedge with one S(3)TiCr2Ag tetrahedra. In the third S site, S(3) is bonded to one Ti(1), one Cr(1), one Cr(2), and one Ag(1) atom to form STiCr2Ag tetrahedra that share corners with two equivalent S(3)TiCr2Ag tetrahedra, corners with three equivalent S(2)Ti2CrAg trigonal pyramids, and  an edgeedge with one S(2)Ti2CrAg trigonal pyramid. In the fourth S site, S(4) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(1), one Cr(2), and one Ag(1) atom. is represented by the CIF file [CIF]
data_TiCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.263
_cell_length_b   7.263
_cell_length_c   7.366
_cell_angle_alpha   59.626
_cell_angle_beta   59.626
_cell_angle_gamma   60.002
_symmetry_Int_Tables_number   1
_cell_volume   273.219
_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  0.519  0.967  0.013  1.0
  Ti  Ti1  1  0.033  0.481  0.987  1.0
  Cr  Cr2  1  0.495  0.505  0.000  1.0
  Cr  Cr3  1  0.494  0.506  0.500  1.0
  Ag  Ag4  1  0.864  0.893  0.373  1.0
  Ag  Ag5  1  0.107  0.136  0.627  1.0
  S  S6  1  0.744  0.731  0.242  1.0
  S  S7  1  0.266  0.258  0.214  1.0
  S  S8  1  0.694  0.274  0.766  1.0
  S  S9  1  0.265  0.717  0.759  1.0
  S  S10  1  0.283  0.735  0.241  1.0
  S  S11  1  0.726  0.306  0.234  1.0
  S  S12  1  0.269  0.256  0.758  1.0
  S  S13  1  0.742  0.734  0.786  1.0
[/CIF]
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