The compound described by CuCrZrSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Zr(1)Se6 octahedra, and edges with four equivalent Cr(1)Se6 octahedra. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CrSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Cr(1)Se6 octahedra, and edges with four equivalent Zr(1)Se6 octahedra. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with six equivalent Zr(1)Se6 octahedra and corners with six equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Cr(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_ZrCrCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.604
_cell_length_b   7.604
_cell_length_c   7.604
_cell_angle_alpha   120.618
_cell_angle_beta   119.261
_cell_angle_gamma   90.108
_symmetry_Int_Tables_number   1
_cell_volume   311.168
_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
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.626  0.876  0.750  1.0
  Cu  Cu5  1  0.374  0.124  0.250  1.0
  Se  Se6  1  0.241  0.741  0.501  1.0
  Se  Se7  1  0.740  0.741  0.999  1.0
  Se  Se8  1  0.749  0.729  0.480  1.0
  Se  Se9  1  0.749  0.268  0.020  1.0
  Se  Se10  1  0.759  0.259  0.499  1.0
  Se  Se11  1  0.260  0.259  0.001  1.0
  Se  Se12  1  0.251  0.271  0.520  1.0
  Se  Se13  1  0.251  0.732  0.980  1.0
[/CIF]
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The compound described by CuCrZrSe4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. Zr(1) is bonded to two equivalent Se(2) and four equivalent Se(1) atoms to form ZrSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Zr(1)Se6 octahedra, and edges with four equivalent Cr(1)Se6 octahedra. Cr(1) is bonded to two equivalent Se(1) and four equivalent Se(2) atoms to form CrSe6 octahedra that share corners with six equivalent Cu(1)Se4 tetrahedra, edges with two equivalent Cr(1)Se6 octahedra, and edges with four equivalent Zr(1)Se6 octahedra. Cu(1) is bonded to two equivalent Se(1) and two equivalent Se(2) atoms to form CuSe4 tetrahedra that share corners with six equivalent Zr(1)Se6 octahedra and corners with six equivalent Cr(1)Se6 octahedra. The corner-sharing octahedral tilt angles range from 53-60°. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a rectangular see-saw-like geometry to two equivalent Zr(1), one Cr(1), and one Cu(1) atom. In the second Se site, Se(2) is bonded in a rectangular see-saw-like geometry to one Zr(1), two equivalent Cr(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_ZrCrCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.604
_cell_length_b   7.604
_cell_length_c   7.604
_cell_angle_alpha   120.618
_cell_angle_beta   119.261
_cell_angle_gamma   90.108
_symmetry_Int_Tables_number   1
_cell_volume   311.168
_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
  Cr  Cr2  1  0.500  0.500  0.000  1.0
  Cr  Cr3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.626  0.876  0.750  1.0
  Cu  Cu5  1  0.374  0.124  0.250  1.0
  Se  Se6  1  0.241  0.741  0.501  1.0
  Se  Se7  1  0.740  0.741  0.999  1.0
  Se  Se8  1  0.749  0.729  0.480  1.0
  Se  Se9  1  0.749  0.268  0.020  1.0
  Se  Se10  1  0.759  0.259  0.499  1.0
  Se  Se11  1  0.260  0.259  0.001  1.0
  Se  Se12  1  0.251  0.271  0.520  1.0
  Se  Se13  1  0.251  0.732  0.980  1.0
[/CIF]
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