The material structure described by ZrCrAgS4 crystallizes in the monoclinic P2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Zr(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 47-51°. In the second Zr site, Zr(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Zr(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 45-53°. 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 Zr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. 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 Zr(1)S6 octahedra, edges with two equivalent Zr(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 45-52°. 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 Zr(1)S6 octahedra, corners with four equivalent Zr(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 40-53°. 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 Zr(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 Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Zr(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 Zr(1), one Zr(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 Zr(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 Zr(1), one Zr(2), one Cr(2), one Ag(1), and one Ag(2) atom. is represented by the CIF card [CIF]
data_ZrCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.145
_cell_length_b   6.122
_cell_length_c   6.565
_cell_angle_alpha   92.216
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.965
_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
  Zr  Zr0  1  0.765  0.500  0.500  1.0
  Zr  Zr1  1  0.484  0.000  0.500  1.0
  Cr  Cr2  1  0.248  0.500  0.500  1.0
  Cr  Cr3  1  0.002  1.000  0.500  1.0
  Ag  Ag4  1  0.006  0.000  1.000  1.0
  Ag  Ag5  1  0.493  1.000  1.000  1.0
  S  S6  1  0.015  0.316  0.287  1.0
  S  S7  1  0.491  0.338  0.280  1.0
  S  S8  1  0.236  0.813  0.282  1.0
  S  S9  1  0.759  0.836  0.278  1.0
  S  S10  1  0.236  0.187  0.718  1.0
  S  S11  1  0.759  0.164  0.722  1.0
  S  S12  1  0.491  0.662  0.720  1.0
  S  S13  1  0.015  0.684  0.713  1.0
[/CIF]
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The material structure described by ZrCrAgS4 crystallizes in the monoclinic P2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, corners with four equivalent Ag(2)S6 octahedra, edges with two equivalent Zr(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 47-51°. In the second Zr site, Zr(2) is bonded to two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms to form ZrS6 octahedra that share corners with four equivalent Ag(1)S6 octahedra, edges with two equivalent Zr(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 45-53°. 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 Zr(1)S6 octahedra, edges with two equivalent Zr(2)S6 octahedra, and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 40-47°. 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 Zr(1)S6 octahedra, edges with two equivalent Zr(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 45-52°. 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 Zr(1)S6 octahedra, corners with four equivalent Zr(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 40-53°. 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 Zr(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 Zr(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 45-52°. There are four inequivalent S sites. In the first S site, S(1) is bonded in a rectangular see-saw-like geometry to one Zr(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 Zr(1), one Zr(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 Zr(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 Zr(1), one Zr(2), one Cr(2), one Ag(1), and one Ag(2) atom. is represented by the CIF card [CIF]
data_ZrCrAgS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.145
_cell_length_b   6.122
_cell_length_c   6.565
_cell_angle_alpha   92.216
_cell_angle_beta   89.999
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.965
_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
  Zr  Zr0  1  0.765  0.500  0.500  1.0
  Zr  Zr1  1  0.484  0.000  0.500  1.0
  Cr  Cr2  1  0.248  0.500  0.500  1.0
  Cr  Cr3  1  0.002  1.000  0.500  1.0
  Ag  Ag4  1  0.006  0.000  1.000  1.0
  Ag  Ag5  1  0.493  1.000  1.000  1.0
  S  S6  1  0.015  0.316  0.287  1.0
  S  S7  1  0.491  0.338  0.280  1.0
  S  S8  1  0.236  0.813  0.282  1.0
  S  S9  1  0.759  0.836  0.278  1.0
  S  S10  1  0.236  0.187  0.718  1.0
  S  S11  1  0.759  0.164  0.722  1.0
  S  S12  1  0.491  0.662  0.720  1.0
  S  S13  1  0.015  0.684  0.713  1.0
[/CIF]
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