The material structure described by K2NbCuSe4 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Nb(1) is bonded to four equivalent Se(1) atoms to form NbSe4 tetrahedra that share edges with two equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share edges with two equivalent Nb(1)Se4 tetrahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent K(1), one Nb(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_K2NbCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.003
_cell_length_b   12.527
_cell_length_c   7.472
_cell_angle_alpha   84.887
_cell_angle_beta   63.009
_cell_angle_gamma   32.105
_symmetry_Int_Tables_number   1
_cell_volume   485.227
_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
  K  K0  1  0.820  0.820  0.180  1.0
  K  K1  1  0.180  0.180  0.820  1.0
  K  K2  1  0.430  0.430  0.070  1.0
  K  K3  1  0.070  0.070  0.430  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  Nb  Nb5  1  0.250  0.250  0.250  1.0
  Cu  Cu6  1  0.750  0.750  0.750  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  Se  Se8  1  0.164  0.450  0.541  1.0
  Se  Se9  1  0.450  0.164  0.845  1.0
  Se  Se10  1  0.086  0.800  0.709  1.0
  Se  Se11  1  0.405  0.709  0.800  1.0
  Se  Se12  1  0.709  0.405  0.086  1.0
  Se  Se13  1  0.800  0.086  0.405  1.0
  Se  Se14  1  0.541  0.845  0.164  1.0
  Se  Se15  1  0.845  0.541  0.450  1.0
[/CIF]
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The material structure described by K2NbCuSe4 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. Nb(1) is bonded to four equivalent Se(1) atoms to form NbSe4 tetrahedra that share edges with two equivalent Cu(1)Se4 tetrahedra. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share edges with two equivalent Nb(1)Se4 tetrahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent K(1), one Nb(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_K2NbCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.003
_cell_length_b   12.527
_cell_length_c   7.472
_cell_angle_alpha   84.887
_cell_angle_beta   63.009
_cell_angle_gamma   32.105
_symmetry_Int_Tables_number   1
_cell_volume   485.227
_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
  K  K0  1  0.820  0.820  0.180  1.0
  K  K1  1  0.180  0.180  0.820  1.0
  K  K2  1  0.430  0.430  0.070  1.0
  K  K3  1  0.070  0.070  0.430  1.0
  Nb  Nb4  1  0.000  0.000  0.000  1.0
  Nb  Nb5  1  0.250  0.250  0.250  1.0
  Cu  Cu6  1  0.750  0.750  0.750  1.0
  Cu  Cu7  1  0.500  0.500  0.500  1.0
  Se  Se8  1  0.164  0.450  0.541  1.0
  Se  Se9  1  0.450  0.164  0.845  1.0
  Se  Se10  1  0.086  0.800  0.709  1.0
  Se  Se11  1  0.405  0.709  0.800  1.0
  Se  Se12  1  0.709  0.405  0.086  1.0
  Se  Se13  1  0.800  0.086  0.405  1.0
  Se  Se14  1  0.541  0.845  0.164  1.0
  Se  Se15  1  0.845  0.541  0.450  1.0
[/CIF]
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