The material described by ZrCrAgS4 is Spinel-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) 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 Zr(1)S6 octahedra. Ag(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with six equivalent Zr(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-71°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded to one Zr(1), two equivalent Cr(1), and one Ag(1) atom to form a mixture of edge and corner-sharing SZrCr2Ag trigonal pyramids. is represented by the CIF file [CIF]
data_ZrCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.386
_cell_length_b   7.386
_cell_length_c   7.386
_cell_angle_alpha   91.980
_cell_angle_beta   118.221
_cell_angle_gamma   119.509
_symmetry_Int_Tables_number   1
_cell_volume   289.612
_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
  Ag  Ag0  1  0.000  0.019  0.019  1.0
  Ag  Ag1  1  0.500  0.731  0.231  1.0
  Cr  Cr2  1  0.749  0.375  0.624  1.0
  Cr  Cr3  1  0.251  0.875  0.626  1.0
  S  S4  1  0.763  0.151  0.385  1.0
  S  S5  1  0.208  0.624  0.832  1.0
  S  S6  1  0.237  0.622  0.388  1.0
  S  S7  1  0.792  0.624  0.416  1.0
  S  S8  1  0.734  0.599  0.862  1.0
  S  S9  1  0.708  0.126  0.834  1.0
  S  S10  1  0.266  0.128  0.865  1.0
  S  S11  1  0.292  0.126  0.418  1.0
  Zr  Zr12  1  0.247  0.372  0.625  1.0
  Zr  Zr13  1  0.753  0.378  0.125  1.0
[/CIF]
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The material described by ZrCrAgS4 is Spinel-derived structured and crystallizes in the orthorhombic I2_12_12_1 space group. Zr(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form ZrS6 octahedra that share corners with six equivalent Ag(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent Cr(1)S6 octahedra. Cr(1) is bonded to two equivalent S(1) and four equivalent S(2) 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 Zr(1)S6 octahedra. Ag(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with six equivalent Zr(1)S6 octahedra and corners with six equivalent Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-71°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Ag(1) atom. In the second S site, S(2) is bonded to one Zr(1), two equivalent Cr(1), and one Ag(1) atom to form a mixture of edge and corner-sharing SZrCr2Ag trigonal pyramids. is represented by the CIF file [CIF]
data_ZrCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.386
_cell_length_b   7.386
_cell_length_c   7.386
_cell_angle_alpha   91.980
_cell_angle_beta   118.221
_cell_angle_gamma   119.509
_symmetry_Int_Tables_number   1
_cell_volume   289.612
_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
  Ag  Ag0  1  0.000  0.019  0.019  1.0
  Ag  Ag1  1  0.500  0.731  0.231  1.0
  Cr  Cr2  1  0.749  0.375  0.624  1.0
  Cr  Cr3  1  0.251  0.875  0.626  1.0
  S  S4  1  0.763  0.151  0.385  1.0
  S  S5  1  0.208  0.624  0.832  1.0
  S  S6  1  0.237  0.622  0.388  1.0
  S  S7  1  0.792  0.624  0.416  1.0
  S  S8  1  0.734  0.599  0.862  1.0
  S  S9  1  0.708  0.126  0.834  1.0
  S  S10  1  0.266  0.128  0.865  1.0
  S  S11  1  0.292  0.126  0.418  1.0
  Zr  Zr12  1  0.247  0.372  0.625  1.0
  Zr  Zr13  1  0.753  0.378  0.125  1.0
[/CIF]
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