The structure described by KCuFeSe2 crystallizes in the tetragonal I-4m2 space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. Fe(1) is bonded to four equivalent Se(1) atoms to form FeSe4 tetrahedra that share corners with four equivalent Fe(1)Se4 tetrahedra and edges with four equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and edges with four equivalent Fe(1)Se4 tetrahedra. Se(1) is bonded in a 8-coordinate geometry to four equivalent K(1), two equivalent Fe(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KFeCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.250
_cell_length_b   7.250
_cell_length_c   7.250
_cell_angle_alpha   148.184
_cell_angle_beta   148.184
_cell_angle_gamma   45.613
_symmetry_Int_Tables_number   1
_cell_volume   105.565
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Se  Se3  1  0.647  0.647  0.000  1.0
  Se  Se4  1  0.353  0.353  0.000  1.0
[/CIF]
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The structure described by KCuFeSe2 crystallizes in the tetragonal I-4m2 space group. K(1) is bonded in a body-centered cubic geometry to eight equivalent Se(1) atoms. Fe(1) is bonded to four equivalent Se(1) atoms to form FeSe4 tetrahedra that share corners with four equivalent Fe(1)Se4 tetrahedra and edges with four equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form CuSe4 tetrahedra that share corners with four equivalent Cu(1)Se4 tetrahedra and edges with four equivalent Fe(1)Se4 tetrahedra. Se(1) is bonded in a 8-coordinate geometry to four equivalent K(1), two equivalent Fe(1), and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_KFeCuSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.250
_cell_length_b   7.250
_cell_length_c   7.250
_cell_angle_alpha   148.184
_cell_angle_beta   148.184
_cell_angle_gamma   45.613
_symmetry_Int_Tables_number   1
_cell_volume   105.565
_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
  K  K0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.250  0.750  0.500  1.0
  Se  Se3  1  0.647  0.647  0.000  1.0
  Se  Se4  1  0.353  0.353  0.000  1.0
[/CIF]
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