The material described by CuCrZrS4 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. Cr(1) is bonded in a rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(3) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Zr(1), one Cr(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SZr2CrCu trigonal pyramids. In the second S site, S(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one Cu(1) atom. In the third S site, S(3) is bonded in a distorted water-like geometry to two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.942
_cell_length_b   7.196
_cell_length_c   12.411
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   619.973
_cell_formula_units_Z   4
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  0.074  0.250  0.023  1.0
  Zr  Zr1  1  0.926  0.750  0.977  1.0
  Zr  Zr2  1  0.426  0.750  0.523  1.0
  Zr  Zr3  1  0.574  0.250  0.477  1.0
  Cr  Cr4  1  0.004  0.750  0.230  1.0
  Cr  Cr5  1  0.996  0.250  0.770  1.0
  Cr  Cr6  1  0.496  0.250  0.730  1.0
  Cr  Cr7  1  0.504  0.750  0.270  1.0
  Cu  Cu8  1  0.177  0.250  0.379  1.0
  Cu  Cu9  1  0.823  0.750  0.621  1.0
  Cu  Cu10  1  0.323  0.750  0.879  1.0
  Cu  Cu11  1  0.677  0.250  0.121  1.0
  S  S12  1  0.126  0.498  0.872  1.0
  S  S13  1  0.874  0.502  0.128  1.0
  S  S14  1  0.374  0.502  0.372  1.0
  S  S15  1  0.626  0.498  0.628  1.0
  S  S16  1  0.626  0.002  0.628  1.0
  S  S17  1  0.374  0.998  0.372  1.0
  S  S18  1  0.874  0.998  0.128  1.0
  S  S19  1  0.126  0.002  0.872  1.0
  S  S20  1  0.867  0.250  0.392  1.0
  S  S21  1  0.133  0.750  0.608  1.0
  S  S22  1  0.633  0.750  0.892  1.0
  S  S23  1  0.367  0.250  0.108  1.0
  S  S24  1  0.287  0.750  0.135  1.0
  S  S25  1  0.713  0.250  0.865  1.0
  S  S26  1  0.213  0.250  0.635  1.0
  S  S27  1  0.787  0.750  0.365  1.0
[/CIF]
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The material described by CuCrZrS4 crystallizes in the orthorhombic Pnma space group. Zr(1) is bonded in a 5-coordinate geometry to one S(2) and four equivalent S(1) atoms. Cr(1) is bonded in a rectangular see-saw-like geometry to two equivalent S(1) and two equivalent S(3) atoms. Cu(1) is bonded in a distorted trigonal planar geometry to one S(2) and two equivalent S(1) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Zr(1), one Cr(1), and one Cu(1) atom to form a mixture of distorted corner and edge-sharing SZr2CrCu trigonal pyramids. In the second S site, S(2) is bonded in a bent 150 degrees geometry to one Zr(1) and one Cu(1) atom. In the third S site, S(3) is bonded in a distorted water-like geometry to two equivalent Cr(1) atoms. is represented by the CIF file [CIF]
data_ZrCrCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.942
_cell_length_b   7.196
_cell_length_c   12.411
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   619.973
_cell_formula_units_Z   4
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  0.074  0.250  0.023  1.0
  Zr  Zr1  1  0.926  0.750  0.977  1.0
  Zr  Zr2  1  0.426  0.750  0.523  1.0
  Zr  Zr3  1  0.574  0.250  0.477  1.0
  Cr  Cr4  1  0.004  0.750  0.230  1.0
  Cr  Cr5  1  0.996  0.250  0.770  1.0
  Cr  Cr6  1  0.496  0.250  0.730  1.0
  Cr  Cr7  1  0.504  0.750  0.270  1.0
  Cu  Cu8  1  0.177  0.250  0.379  1.0
  Cu  Cu9  1  0.823  0.750  0.621  1.0
  Cu  Cu10  1  0.323  0.750  0.879  1.0
  Cu  Cu11  1  0.677  0.250  0.121  1.0
  S  S12  1  0.126  0.498  0.872  1.0
  S  S13  1  0.874  0.502  0.128  1.0
  S  S14  1  0.374  0.502  0.372  1.0
  S  S15  1  0.626  0.498  0.628  1.0
  S  S16  1  0.626  0.002  0.628  1.0
  S  S17  1  0.374  0.998  0.372  1.0
  S  S18  1  0.874  0.998  0.128  1.0
  S  S19  1  0.126  0.002  0.872  1.0
  S  S20  1  0.867  0.250  0.392  1.0
  S  S21  1  0.133  0.750  0.608  1.0
  S  S22  1  0.633  0.750  0.892  1.0
  S  S23  1  0.367  0.250  0.108  1.0
  S  S24  1  0.287  0.750  0.135  1.0
  S  S25  1  0.713  0.250  0.865  1.0
  S  S26  1  0.213  0.250  0.635  1.0
  S  S27  1  0.787  0.750  0.365  1.0
[/CIF]
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