The compound described by NiCu2SnSe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. Ni(1) is bonded to four equivalent Se(1) atoms to form NiSe4 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. 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 Ni(1)Se4 tetrahedra, corners with four equivalent Cu(2)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 Ni(1)Se4 tetrahedra, corners with four equivalent Cu(1)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 Ni(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent Cu(2)Se4 tetrahedra. Se(1) is bonded to one Ni(1), one Cu(1), one Cu(2), and one Sn(1) atom to form corner-sharing SeCu2NiSn tetrahedra. is represented by the CIF card [CIF]
data_Cu2NiSnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.929
_cell_length_b   6.929
_cell_length_c   6.929
_cell_angle_alpha   131.960
_cell_angle_beta   131.960
_cell_angle_gamma   70.292
_symmetry_Int_Tables_number   1
_cell_volume   180.269
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.250  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Sn  Sn3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.125  0.159  0.512  1.0
  Se  Se5  1  0.841  0.352  0.965  1.0
  Se  Se6  1  0.648  0.613  0.488  1.0
  Se  Se7  1  0.387  0.875  0.035  1.0
[/CIF]
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The compound described by NiCu2SnSe4 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. Ni(1) is bonded to four equivalent Se(1) atoms to form NiSe4 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. 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 Ni(1)Se4 tetrahedra, corners with four equivalent Cu(2)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 Ni(1)Se4 tetrahedra, corners with four equivalent Cu(1)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 Ni(1)Se4 tetrahedra, corners with four equivalent Cu(1)Se4 tetrahedra, and corners with four equivalent Cu(2)Se4 tetrahedra. Se(1) is bonded to one Ni(1), one Cu(1), one Cu(2), and one Sn(1) atom to form corner-sharing SeCu2NiSn tetrahedra. is represented by the CIF card [CIF]
data_Cu2NiSnSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.929
_cell_length_b   6.929
_cell_length_c   6.929
_cell_angle_alpha   131.960
_cell_angle_beta   131.960
_cell_angle_gamma   70.292
_symmetry_Int_Tables_number   1
_cell_volume   180.269
_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
  Cu  Cu0  1  0.000  0.000  0.000  1.0
  Cu  Cu1  1  0.750  0.250  0.500  1.0
  Ni  Ni2  1  0.500  0.500  0.000  1.0
  Sn  Sn3  1  0.250  0.750  0.500  1.0
  Se  Se4  1  0.125  0.159  0.512  1.0
  Se  Se5  1  0.841  0.352  0.965  1.0
  Se  Se6  1  0.648  0.613  0.488  1.0
  Se  Se7  1  0.387  0.875  0.035  1.0
[/CIF]
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