The crystal structure described by ZrCuInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma 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 Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Zr(1)S6 octahedra and corners with six equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. 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 Cu(1), and one In(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Cu(1), and two equivalent In(1) atoms. is represented by the CIF file [CIF]
data_ZrInCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.506
_cell_length_b   7.506
_cell_length_c   7.506
_cell_angle_alpha   121.355
_cell_angle_beta   120.258
_cell_angle_gamma   88.612
_symmetry_Int_Tables_number   1
_cell_volume   295.209
_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  0.000  0.500  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  In  In2  1  0.500  0.500  0.000  1.0
  In  In3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.374  0.124  0.250  1.0
  Cu  Cu5  1  0.626  0.876  0.750  1.0
  S  S6  1  0.246  0.755  0.491  1.0
  S  S7  1  0.764  0.755  0.009  1.0
  S  S8  1  0.757  0.754  0.497  1.0
  S  S9  1  0.757  0.260  0.003  1.0
  S  S10  1  0.754  0.245  0.509  1.0
  S  S11  1  0.236  0.245  0.991  1.0
  S  S12  1  0.243  0.246  0.503  1.0
  S  S13  1  0.243  0.740  0.997  1.0
[/CIF]
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The crystal structure described by ZrCuInS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma 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 Cu(1)S4 tetrahedra, edges with two equivalent Zr(1)S6 octahedra, and edges with four equivalent In(1)S6 octahedra. Cu(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form CuS4 tetrahedra that share corners with six equivalent Zr(1)S6 octahedra and corners with six equivalent In(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 53-57°. In(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form InS6 octahedra that share corners with six equivalent Cu(1)S4 tetrahedra, edges with two equivalent In(1)S6 octahedra, and edges with four equivalent Zr(1)S6 octahedra. 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 Cu(1), and one In(1) atom. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), one Cu(1), and two equivalent In(1) atoms. is represented by the CIF file [CIF]
data_ZrInCuS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.506
_cell_length_b   7.506
_cell_length_c   7.506
_cell_angle_alpha   121.355
_cell_angle_beta   120.258
_cell_angle_gamma   88.612
_symmetry_Int_Tables_number   1
_cell_volume   295.209
_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  0.000  0.500  0.000  1.0
  Zr  Zr1  1  0.000  0.000  0.500  1.0
  In  In2  1  0.500  0.500  0.000  1.0
  In  In3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.374  0.124  0.250  1.0
  Cu  Cu5  1  0.626  0.876  0.750  1.0
  S  S6  1  0.246  0.755  0.491  1.0
  S  S7  1  0.764  0.755  0.009  1.0
  S  S8  1  0.757  0.754  0.497  1.0
  S  S9  1  0.757  0.260  0.003  1.0
  S  S10  1  0.754  0.245  0.509  1.0
  S  S11  1  0.236  0.245  0.991  1.0
  S  S12  1  0.243  0.246  0.503  1.0
  S  S13  1  0.243  0.740  0.997  1.0
[/CIF]
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