The material described by NaCuHf2Se5 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(3) atoms. Hf(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form distorted HfSe6 octahedra that share  a cornercorner with one Hf(1)Se6 octahedra, edges with four equivalent Hf(1)Se6 octahedra, and edges with two equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. Cu(1) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra and edges with four equivalent Hf(1)Se6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to three equivalent Hf(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Na(1), two equivalent Hf(1), and two equivalent Cu(1) atoms to form distorted edge-sharing SeNa2Hf2Cu2 octahedra. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Hf(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NaHf2CuSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.227
_cell_length_b   7.227
_cell_length_c   16.292
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.567
_symmetry_Int_Tables_number   1
_cell_volume   431.039
_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
  Na  Na0  1  0.034  0.966  0.250  1.0
  Na  Na1  1  0.966  0.034  0.750  1.0
  Hf  Hf2  1  0.209  0.791  0.902  1.0
  Hf  Hf3  1  0.791  0.209  0.402  1.0
  Hf  Hf4  1  0.209  0.791  0.598  1.0
  Hf  Hf5  1  0.791  0.209  0.098  1.0
  Cu  Cu6  1  0.323  0.677  0.250  1.0
  Cu  Cu7  1  0.677  0.323  0.750  1.0
  Se  Se8  1  0.160  0.840  0.439  1.0
  Se  Se9  1  0.840  0.160  0.939  1.0
  Se  Se10  1  0.291  0.709  0.750  1.0
  Se  Se11  1  0.422  0.578  0.372  1.0
  Se  Se12  1  0.160  0.840  0.061  1.0
  Se  Se13  1  0.578  0.422  0.872  1.0
  Se  Se14  1  0.578  0.422  0.628  1.0
  Se  Se15  1  0.422  0.578  0.128  1.0
  Se  Se16  1  0.840  0.160  0.561  1.0
  Se  Se17  1  0.709  0.291  0.250  1.0
[/CIF]
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The material described by NaCuHf2Se5 crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 6-coordinate geometry to two equivalent Se(2) and four equivalent Se(3) atoms. Hf(1) is bonded to one Se(2), two equivalent Se(3), and three equivalent Se(1) atoms to form distorted HfSe6 octahedra that share  a cornercorner with one Hf(1)Se6 octahedra, edges with four equivalent Hf(1)Se6 octahedra, and edges with two equivalent Cu(1)Se4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. Cu(1) is bonded to two equivalent Se(2) and two equivalent Se(3) atoms to form CuSe4 tetrahedra that share corners with two equivalent Cu(1)Se4 tetrahedra and edges with four equivalent Hf(1)Se6 octahedra. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 3-coordinate geometry to three equivalent Hf(1) atoms. In the second Se site, Se(2) is bonded to two equivalent Na(1), two equivalent Hf(1), and two equivalent Cu(1) atoms to form distorted edge-sharing SeNa2Hf2Cu2 octahedra. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to two equivalent Na(1), two equivalent Hf(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_NaHf2CuSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.227
_cell_length_b   7.227
_cell_length_c   16.292
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.567
_symmetry_Int_Tables_number   1
_cell_volume   431.039
_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
  Na  Na0  1  0.034  0.966  0.250  1.0
  Na  Na1  1  0.966  0.034  0.750  1.0
  Hf  Hf2  1  0.209  0.791  0.902  1.0
  Hf  Hf3  1  0.791  0.209  0.402  1.0
  Hf  Hf4  1  0.209  0.791  0.598  1.0
  Hf  Hf5  1  0.791  0.209  0.098  1.0
  Cu  Cu6  1  0.323  0.677  0.250  1.0
  Cu  Cu7  1  0.677  0.323  0.750  1.0
  Se  Se8  1  0.160  0.840  0.439  1.0
  Se  Se9  1  0.840  0.160  0.939  1.0
  Se  Se10  1  0.291  0.709  0.750  1.0
  Se  Se11  1  0.422  0.578  0.372  1.0
  Se  Se12  1  0.160  0.840  0.061  1.0
  Se  Se13  1  0.578  0.422  0.872  1.0
  Se  Se14  1  0.578  0.422  0.628  1.0
  Se  Se15  1  0.422  0.578  0.128  1.0
  Se  Se16  1  0.840  0.160  0.561  1.0
  Se  Se17  1  0.709  0.291  0.250  1.0
[/CIF]
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