The material structure described by TaCr3(AgS4)2 is Spinel-derived structured and crystallizes in the orthorhombic P222_1 space group. Ta(1) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form TaS6 octahedra that share corners with two equivalent Ag(2)S4 tetrahedra, corners with four equivalent Ag(1)S4 tetrahedra, edges with two equivalent Ta(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with three equivalent Ag(1)S4 tetrahedra, corners with three equivalent Ag(2)S4 tetrahedra, edges with two equivalent Ta(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with two equivalent Ag(1)S4 tetrahedra, corners with four equivalent Ag(2)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form AgS4 tetrahedra that share corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Ta(1)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Ag site, Ag(2) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form AgS4 tetrahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Ag(2) atom to form a mixture of distorted corner and edge-sharing SCr3Ag tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ta(1), one Cr(1), and one Ag(1) atom. In the third S site, S(3) is bonded to one Cr(2), two equivalent Cr(1), and one Ag(1) atom to form a mixture of distorted corner and edge-sharing SCr3Ag tetrahedra. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(1), and one Ag(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaCr3(AgS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.244
_cell_length_b   7.413
_cell_length_c   10.153
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.260
_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
  Ta  Ta0  1  0.000  0.469  0.500  1.0
  Ta  Ta1  1  0.500  0.531  0.500  1.0
  Cr  Cr2  1  0.256  0.754  0.249  1.0
  Cr  Cr3  1  0.744  0.754  0.751  1.0
  Cr  Cr4  1  0.244  0.246  0.249  1.0
  Cr  Cr5  1  0.756  0.246  0.751  1.0
  Cr  Cr6  1  0.000  0.996  0.000  1.0
  Cr  Cr7  1  0.500  0.004  0.000  1.0
  Ag  Ag8  1  0.750  0.000  0.364  1.0
  Ag  Ag9  1  0.750  0.500  0.109  1.0
  Ag  Ag10  1  0.250  0.000  0.636  1.0
  Ag  Ag11  1  0.250  0.500  0.891  1.0
  S  S12  1  0.746  0.784  0.984  1.0
  S  S13  1  0.240  0.730  0.493  1.0
  S  S14  1  0.740  0.270  0.507  1.0
  S  S15  1  0.246  0.216  0.016  1.0
  S  S16  1  0.036  0.996  0.237  1.0
  S  S17  1  0.973  0.504  0.740  1.0
  S  S18  1  0.536  0.004  0.763  1.0
  S  S19  1  0.473  0.496  0.260  1.0
  S  S20  1  0.260  0.270  0.493  1.0
  S  S21  1  0.754  0.216  0.984  1.0
  S  S22  1  0.254  0.784  0.016  1.0
  S  S23  1  0.760  0.730  0.507  1.0
  S  S24  1  0.527  0.496  0.740  1.0
  S  S25  1  0.464  0.004  0.237  1.0
  S  S26  1  0.027  0.504  0.260  1.0
  S  S27  1  0.964  0.996  0.763  1.0
[/CIF]
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The material structure described by TaCr3(AgS4)2 is Spinel-derived structured and crystallizes in the orthorhombic P222_1 space group. Ta(1) is bonded to two equivalent S(4) and four equivalent S(2) atoms to form TaS6 octahedra that share corners with two equivalent Ag(2)S4 tetrahedra, corners with four equivalent Ag(1)S4 tetrahedra, edges with two equivalent Ta(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form CrS6 octahedra that share corners with three equivalent Ag(1)S4 tetrahedra, corners with three equivalent Ag(2)S4 tetrahedra, edges with two equivalent Ta(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. In the second Cr site, Cr(2) is bonded to two equivalent S(3) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with two equivalent Ag(1)S4 tetrahedra, corners with four equivalent Ag(2)S4 tetrahedra, edges with two equivalent Cr(2)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded to two equivalent S(2) and two equivalent S(3) atoms to form AgS4 tetrahedra that share corners with two equivalent Cr(2)S6 octahedra, corners with four equivalent Ta(1)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. In the second Ag site, Ag(2) is bonded to two equivalent S(1) and two equivalent S(4) atoms to form AgS4 tetrahedra that share corners with two equivalent Ta(1)S6 octahedra, corners with four equivalent Cr(2)S6 octahedra, and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 57-64°. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Cr(1), two equivalent Cr(2), and one Ag(2) atom to form a mixture of distorted corner and edge-sharing SCr3Ag tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to two equivalent Ta(1), one Cr(1), and one Ag(1) atom. In the third S site, S(3) is bonded to one Cr(2), two equivalent Cr(1), and one Ag(1) atom to form a mixture of distorted corner and edge-sharing SCr3Ag tetrahedra. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Ta(1), two equivalent Cr(1), and one Ag(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaCr3(AgS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.244
_cell_length_b   7.413
_cell_length_c   10.153
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   545.260
_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
  Ta  Ta0  1  0.000  0.469  0.500  1.0
  Ta  Ta1  1  0.500  0.531  0.500  1.0
  Cr  Cr2  1  0.256  0.754  0.249  1.0
  Cr  Cr3  1  0.744  0.754  0.751  1.0
  Cr  Cr4  1  0.244  0.246  0.249  1.0
  Cr  Cr5  1  0.756  0.246  0.751  1.0
  Cr  Cr6  1  0.000  0.996  0.000  1.0
  Cr  Cr7  1  0.500  0.004  0.000  1.0
  Ag  Ag8  1  0.750  0.000  0.364  1.0
  Ag  Ag9  1  0.750  0.500  0.109  1.0
  Ag  Ag10  1  0.250  0.000  0.636  1.0
  Ag  Ag11  1  0.250  0.500  0.891  1.0
  S  S12  1  0.746  0.784  0.984  1.0
  S  S13  1  0.240  0.730  0.493  1.0
  S  S14  1  0.740  0.270  0.507  1.0
  S  S15  1  0.246  0.216  0.016  1.0
  S  S16  1  0.036  0.996  0.237  1.0
  S  S17  1  0.973  0.504  0.740  1.0
  S  S18  1  0.536  0.004  0.763  1.0
  S  S19  1  0.473  0.496  0.260  1.0
  S  S20  1  0.260  0.270  0.493  1.0
  S  S21  1  0.754  0.216  0.984  1.0
  S  S22  1  0.254  0.784  0.016  1.0
  S  S23  1  0.760  0.730  0.507  1.0
  S  S24  1  0.527  0.496  0.740  1.0
  S  S25  1  0.464  0.004  0.237  1.0
  S  S26  1  0.027  0.504  0.260  1.0
  S  S27  1  0.964  0.996  0.763  1.0
[/CIF]
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