The material described by K2VCuSe4 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. V(1) is bonded to four equivalent Se(1) atoms to form VSe4 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 V(1)Se4 tetrahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent K(1), one V(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_K2VCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.731
_cell_length_b   12.270
_cell_length_c   7.345
_cell_angle_alpha   84.924
_cell_angle_beta   62.880
_cell_angle_gamma   32.195
_symmetry_Int_Tables_number   1
_cell_volume   457.201
_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  0.680  0.680  0.320  1.0
  K  K1  1  0.320  0.320  0.680  1.0
  K  K2  1  0.570  0.570  0.930  1.0
  K  K3  1  0.930  0.930  0.570  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.750  0.750  0.750  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.250  0.250  0.250  1.0
  Se  Se8  1  0.361  0.027  0.940  1.0
  Se  Se9  1  0.673  0.940  0.027  1.0
  Se  Se10  1  0.940  0.673  0.361  1.0
  Se  Se11  1  0.027  0.361  0.673  1.0
  Se  Se12  1  0.889  0.223  0.310  1.0
  Se  Se13  1  0.577  0.310  0.223  1.0
  Se  Se14  1  0.310  0.577  0.889  1.0
  Se  Se15  1  0.223  0.889  0.577  1.0
[/CIF]
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The material described by K2VCuSe4 crystallizes in the orthorhombic Fddd space group. K(1) is bonded in a 8-coordinate geometry to eight equivalent Se(1) atoms. V(1) is bonded to four equivalent Se(1) atoms to form VSe4 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 V(1)Se4 tetrahedra. Se(1) is bonded in a 6-coordinate geometry to four equivalent K(1), one V(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_K2VCuSe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.731
_cell_length_b   12.270
_cell_length_c   7.345
_cell_angle_alpha   84.924
_cell_angle_beta   62.880
_cell_angle_gamma   32.195
_symmetry_Int_Tables_number   1
_cell_volume   457.201
_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  0.680  0.680  0.320  1.0
  K  K1  1  0.320  0.320  0.680  1.0
  K  K2  1  0.570  0.570  0.930  1.0
  K  K3  1  0.930  0.930  0.570  1.0
  V  V4  1  0.500  0.500  0.500  1.0
  V  V5  1  0.750  0.750  0.750  1.0
  Cu  Cu6  1  0.000  0.000  0.000  1.0
  Cu  Cu7  1  0.250  0.250  0.250  1.0
  Se  Se8  1  0.361  0.027  0.940  1.0
  Se  Se9  1  0.673  0.940  0.027  1.0
  Se  Se10  1  0.940  0.673  0.361  1.0
  Se  Se11  1  0.027  0.361  0.673  1.0
  Se  Se12  1  0.889  0.223  0.310  1.0
  Se  Se13  1  0.577  0.310  0.223  1.0
  Se  Se14  1  0.310  0.577  0.889  1.0
  Se  Se15  1  0.223  0.889  0.577  1.0
[/CIF]
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