The material structure described by NbCr3(AgS4)2 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent S(1) atoms to form NbS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) 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(1)S6 octahedra. Ag(1) is bonded to one S(2) and three equivalent S(1) atoms to form AgS4 tetrahedra that share corners with three equivalent Nb(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded to three equivalent Cr(1) and one Ag(1) atom to form corner-sharing SCr3Ag tetrahedra. is represented by the CIF card [CIF]
data_NbCr3(AgS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.205
_cell_length_b   7.205
_cell_length_c   7.205
_cell_angle_alpha   61.501
_cell_angle_beta   61.501
_cell_angle_gamma   61.501
_symmetry_Int_Tables_number   1
_cell_volume   273.353
_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  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Ag  Ag4  1  0.126  0.126  0.126  1.0
  Ag  Ag5  1  0.874  0.874  0.874  1.0
  S  S6  1  0.259  0.712  0.259  1.0
  S  S7  1  0.741  0.741  0.288  1.0
  S  S8  1  0.288  0.741  0.741  1.0
  S  S9  1  0.733  0.733  0.733  1.0
  S  S10  1  0.712  0.259  0.259  1.0
  S  S11  1  0.267  0.267  0.267  1.0
  S  S12  1  0.741  0.288  0.741  1.0
  S  S13  1  0.259  0.259  0.712  1.0
[/CIF]
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The material structure described by NbCr3(AgS4)2 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. Nb(1) is bonded to six equivalent S(1) atoms to form NbS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra and edges with six equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(2) and four equivalent S(1) 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(1)S6 octahedra. Ag(1) is bonded to one S(2) and three equivalent S(1) atoms to form AgS4 tetrahedra that share corners with three equivalent Nb(1)S6 octahedra and corners with nine equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 59-61°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Nb(1), two equivalent Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded to three equivalent Cr(1) and one Ag(1) atom to form corner-sharing SCr3Ag tetrahedra. is represented by the CIF card [CIF]
data_NbCr3(AgS4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.205
_cell_length_b   7.205
_cell_length_c   7.205
_cell_angle_alpha   61.501
_cell_angle_beta   61.501
_cell_angle_gamma   61.501
_symmetry_Int_Tables_number   1
_cell_volume   273.353
_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  0.500  0.500  0.500  1.0
  Cr  Cr1  1  0.500  0.000  0.500  1.0
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Ag  Ag4  1  0.126  0.126  0.126  1.0
  Ag  Ag5  1  0.874  0.874  0.874  1.0
  S  S6  1  0.259  0.712  0.259  1.0
  S  S7  1  0.741  0.741  0.288  1.0
  S  S8  1  0.288  0.741  0.741  1.0
  S  S9  1  0.733  0.733  0.733  1.0
  S  S10  1  0.712  0.259  0.259  1.0
  S  S11  1  0.267  0.267  0.267  1.0
  S  S12  1  0.741  0.288  0.741  1.0
  S  S13  1  0.259  0.259  0.712  1.0
[/CIF]
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