The crystal structure described by Cu2ZnSnSe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(2)Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, and corners with four equivalent Sn(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, and corners with four equivalent Sn(1)Se4 tetrahedra. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent Sn(1)Se4 tetrahedra. Sn(1) is bonded to four equivalent Se(1) atoms to form SnSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent Zn(1)Se4 tetrahedra. Se(1) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form corner-sharing SeZnCu2Sn tetrahedra. is represented by the CIF card [CIF]
data_ZnCu2SnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.043
_cell_length_b   7.043
_cell_length_c   7.043
_cell_angle_alpha   131.624
_cell_angle_beta   131.624
_cell_angle_gamma   70.824
_symmetry_Int_Tables_number   1
_cell_volume   191.180
_cell_formula_units_Z   1
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
  Zn  Zn0  1  0.750  0.250  0.500  1.0
  Cu  Cu1  1  0.250  0.750  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Sn  Sn3  1  0.500  0.500  0.000  1.0
  Se  Se4  1  0.630  0.637  0.526  1.0
  Se  Se5  1  0.110  0.104  0.474  1.0
  Se  Se6  1  0.896  0.370  0.007  1.0
  Se  Se7  1  0.363  0.890  0.993  1.0
[/CIF]
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The crystal structure described by Cu2ZnSnSe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(2)Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, and corners with four equivalent Sn(1)Se4 tetrahedra. In the second Cu site, Cu(2) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Zn(1)Se4 tetrahedra, and corners with four equivalent Sn(1)Se4 tetrahedra. Zn(1) is bonded to four equivalent Se(1) atoms to form ZnSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent Sn(1)Se4 tetrahedra. Sn(1) is bonded to four equivalent Se(1) atoms to form SnSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra, corners with four equivalent Cu(2)Se4 tetrahedra, and corners with four equivalent Zn(1)Se4 tetrahedra. Se(1) is bonded to one Cu(1), one Cu(2), one Zn(1), and one Sn(1) atom to form corner-sharing SeZnCu2Sn tetrahedra. is represented by the CIF card [CIF]
data_ZnCu2SnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.043
_cell_length_b   7.043
_cell_length_c   7.043
_cell_angle_alpha   131.624
_cell_angle_beta   131.624
_cell_angle_gamma   70.824
_symmetry_Int_Tables_number   1
_cell_volume   191.180
_cell_formula_units_Z   1
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
  Zn  Zn0  1  0.750  0.250  0.500  1.0
  Cu  Cu1  1  0.250  0.750  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Sn  Sn3  1  0.500  0.500  0.000  1.0
  Se  Se4  1  0.630  0.637  0.526  1.0
  Se  Se5  1  0.110  0.104  0.474  1.0
  Se  Se6  1  0.896  0.370  0.007  1.0
  Se  Se7  1  0.363  0.890  0.993  1.0
[/CIF]
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