The material structure described by NbCr3(AgS4)2 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Nb(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form NbS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. 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(4) atoms to form CrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. In the second Cr site, Cr(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)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 Nb(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, and corners with six equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. 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(1) atom to form corner-sharing SCr3Ag tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(2), and one Ag(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(2), and one Ag(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(2), and one Ag(1) atom. is represented by the CIF card [CIF]
data_NbCr3(AgS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.220
_cell_length_b   7.220
_cell_length_c   7.282
_cell_angle_alpha   60.763
_cell_angle_beta   60.763
_cell_angle_gamma   60.877
_symmetry_Int_Tables_number   1
_cell_volume   273.240
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.663  0.337  0.500  1.0
  Cr  Cr1  1  0.614  0.386  0.000  1.0
  Cr  Cr2  1  0.612  0.886  0.505  1.0
  Cr  Cr3  1  0.114  0.388  0.495  1.0
  Ag  Ag4  1  0.007  0.729  0.880  1.0
  Ag  Ag5  1  0.271  0.993  0.120  1.0
  S  S6  1  0.382  0.151  0.268  1.0
  S  S7  1  0.847  0.133  0.247  1.0
  S  S8  1  0.372  0.152  0.708  1.0
  S  S9  1  0.386  0.582  0.266  1.0
  S  S10  1  0.849  0.618  0.732  1.0
  S  S11  1  0.867  0.153  0.753  1.0
  S  S12  1  0.848  0.628  0.292  1.0
  S  S13  1  0.418  0.614  0.734  1.0
[/CIF]
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The material structure described by NbCr3(AgS4)2 is Spinel-derived structured and crystallizes in the monoclinic C2 space group. Nb(1) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form NbS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. 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(4) atoms to form CrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, and edges with four equivalent Cr(2)S6 octahedra. In the second Cr site, Cr(2) is bonded to one S(2), one S(4), two equivalent S(1), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Nb(1)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra, and edges with two equivalent Cr(2)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 Nb(1)S6 octahedra, corners with three equivalent Cr(1)S6 octahedra, and corners with six equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-64°. 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(1) atom to form corner-sharing SCr3Ag tetrahedra. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(2), and one Ag(1) atom. In the third S site, S(3) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(2), and one Ag(1) atom. In the fourth S site, S(4) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), one Cr(1), one Cr(2), and one Ag(1) atom. is represented by the CIF card [CIF]
data_NbCr3(AgS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.220
_cell_length_b   7.220
_cell_length_c   7.282
_cell_angle_alpha   60.763
_cell_angle_beta   60.763
_cell_angle_gamma   60.877
_symmetry_Int_Tables_number   1
_cell_volume   273.240
_cell_formula_units_Z   1
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
  Nb  Nb0  1  0.663  0.337  0.500  1.0
  Cr  Cr1  1  0.614  0.386  0.000  1.0
  Cr  Cr2  1  0.612  0.886  0.505  1.0
  Cr  Cr3  1  0.114  0.388  0.495  1.0
  Ag  Ag4  1  0.007  0.729  0.880  1.0
  Ag  Ag5  1  0.271  0.993  0.120  1.0
  S  S6  1  0.382  0.151  0.268  1.0
  S  S7  1  0.847  0.133  0.247  1.0
  S  S8  1  0.372  0.152  0.708  1.0
  S  S9  1  0.386  0.582  0.266  1.0
  S  S10  1  0.849  0.618  0.732  1.0
  S  S11  1  0.867  0.153  0.753  1.0
  S  S12  1  0.848  0.628  0.292  1.0
  S  S13  1  0.418  0.614  0.734  1.0
[/CIF]
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