The compound described by AgCrTiS4 crystallizes in the monoclinic P2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. In the second Ti site, Ti(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and faces with two equivalent Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Cr sites. In the first Cr site, 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 four equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. 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 four equivalent Ag(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and faces with two equivalent Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form distorted AgS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the second Ag site, Ag(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted AgS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Ag(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(1), one Cr(2), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(1), and one Ag(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ti(2), one Cr(1), one Cr(2), one Ag(1), and one Ag(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Cr(2), one Ag(1), and one Ag(2) atom. is represented by the CIF card [CIF]
data_TiCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.922
_cell_length_b   5.981
_cell_length_c   6.569
_cell_angle_alpha   86.364
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.419
_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  0.767  0.500  0.500  1.0
  Ti  Ti1  1  0.483  0.000  0.500  1.0
  Cr  Cr2  1  0.256  0.500  0.500  1.0
  Cr  Cr3  1  0.998  0.000  0.500  1.0
  Ag  Ag4  1  0.991  0.000  0.000  1.0
  Ag  Ag5  1  0.489  0.000  0.000  1.0
  S  S6  1  0.008  0.317  0.709  1.0
  S  S7  1  0.502  0.324  0.710  1.0
  S  S8  1  0.245  0.812  0.713  1.0
  S  S9  1  0.753  0.821  0.713  1.0
  S  S10  1  0.245  0.188  0.287  1.0
  S  S11  1  0.753  0.179  0.287  1.0
  S  S12  1  0.502  0.676  0.290  1.0
  S  S13  1  0.008  0.683  0.291  1.0
[/CIF]
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The compound described by AgCrTiS4 crystallizes in the monoclinic P2 space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-47°. In the second Ti site, Ti(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form TiS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, edges with two equivalent Cr(2)S6 octahedra, and faces with two equivalent Ag(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 50-52°. There are two inequivalent Cr sites. In the first Cr site, 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 four equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. 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 four equivalent Ag(2)S6 octahedra, edges with two equivalent Ti(1)S6 octahedra, edges with two equivalent Ti(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and faces with two equivalent Ag(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-52°. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent S(1), two equivalent S(3), and two equivalent S(4) atoms to form distorted AgS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Ti(2)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, edges with two equivalent Ag(2)S6 octahedra, and faces with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 41-52°. In the second Ag site, Ag(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted AgS6 octahedra that share corners with four equivalent Ti(1)S6 octahedra, corners with four equivalent Cr(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, edges with two equivalent Ag(1)S6 octahedra, and faces with two equivalent Ti(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Cr(1), one Cr(2), and one Ag(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), one Ti(2), one Cr(1), and one Ag(2) atom. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Ti(2), one Cr(1), one Cr(2), one Ag(1), and one Ag(2) atom. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to one Ti(1), one Ti(2), one Cr(2), one Ag(1), and one Ag(2) atom. is represented by the CIF card [CIF]
data_TiCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.922
_cell_length_b   5.981
_cell_length_c   6.569
_cell_angle_alpha   86.364
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   271.419
_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  0.767  0.500  0.500  1.0
  Ti  Ti1  1  0.483  0.000  0.500  1.0
  Cr  Cr2  1  0.256  0.500  0.500  1.0
  Cr  Cr3  1  0.998  0.000  0.500  1.0
  Ag  Ag4  1  0.991  0.000  0.000  1.0
  Ag  Ag5  1  0.489  0.000  0.000  1.0
  S  S6  1  0.008  0.317  0.709  1.0
  S  S7  1  0.502  0.324  0.710  1.0
  S  S8  1  0.245  0.812  0.713  1.0
  S  S9  1  0.753  0.821  0.713  1.0
  S  S10  1  0.245  0.188  0.287  1.0
  S  S11  1  0.753  0.179  0.287  1.0
  S  S12  1  0.502  0.676  0.290  1.0
  S  S13  1  0.008  0.683  0.291  1.0
[/CIF]
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