The crystal structure described by Hf5FeTe3 crystallizes in the orthorhombic Pnma space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Fe(1), two equivalent Te(1), and two equivalent Te(2) atoms. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one Te(3) atom. In the third Hf site, Hf(3) is bonded to two equivalent Fe(1), one Te(2), and two equivalent Te(3) atoms to form a mixture of distorted corner and edge-sharing HfFe2Te3 square pyramids. In the fourth Hf site, Hf(4) is bonded in a 4-coordinate geometry to one Te(1), one Te(2), and two equivalent Te(3) atoms. In the fifth Hf site, Hf(5) is bonded to two equivalent Fe(1), one Te(1), and two equivalent Te(2) atoms to form a mixture of distorted corner and edge-sharing HfFe2Te3 square pyramids. Fe(1) is bonded in a 7-coordinate geometry to one Hf(1), two equivalent Hf(2), two equivalent Hf(3), and two equivalent Hf(5) atoms. There are three inequivalent Te sites. In the first Te site, Te(3) is bonded in a 5-coordinate geometry to one Hf(2), two equivalent Hf(3), and two equivalent Hf(4) atoms. In the second Te site, Te(1) is bonded in a 4-coordinate geometry to one Hf(4), one Hf(5), and two equivalent Hf(1) atoms. In the third Te site, Te(2) is bonded in a 6-coordinate geometry to one Hf(3), one Hf(4), two equivalent Hf(1), and two equivalent Hf(5) atoms. is represented by the CIF card [CIF]
data_Hf5FeTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.672
_cell_length_b   13.315
_cell_length_c   18.011
_cell_angle_alpha   90.004
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   880.687
_cell_formula_units_Z   4
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
  Hf  Hf0  1  0.250  0.641  0.244  1.0
  Hf  Hf1  1  0.750  0.359  0.756  1.0
  Hf  Hf2  1  0.750  0.141  0.256  1.0
  Hf  Hf3  1  0.250  0.859  0.744  1.0
  Hf  Hf4  1  0.250  0.569  0.957  1.0
  Hf  Hf5  1  0.750  0.431  0.043  1.0
  Hf  Hf6  1  0.750  0.069  0.543  1.0
  Hf  Hf7  1  0.250  0.931  0.457  1.0
  Hf  Hf8  1  0.750  0.847  0.588  1.0
  Hf  Hf9  1  0.250  0.153  0.412  1.0
  Hf  Hf10  1  0.250  0.347  0.912  1.0
  Hf  Hf11  1  0.750  0.653  0.088  1.0
  Hf  Hf12  1  0.250  0.224  0.622  1.0
  Hf  Hf13  1  0.750  0.776  0.378  1.0
  Hf  Hf14  1  0.750  0.725  0.878  1.0
  Hf  Hf15  1  0.250  0.276  0.122  1.0
  Hf  Hf16  1  0.250  0.561  0.788  1.0
  Hf  Hf17  1  0.750  0.439  0.212  1.0
  Hf  Hf18  1  0.750  0.061  0.712  1.0
  Hf  Hf19  1  0.250  0.939  0.288  1.0
  Fe  Fe20  1  0.250  0.523  0.131  1.0
  Fe  Fe21  1  0.750  0.477  0.869  1.0
  Fe  Fe22  1  0.750  0.024  0.369  1.0
  Fe  Fe23  1  0.250  0.976  0.631  1.0
  Te  Te24  1  0.250  0.442  0.649  1.0
  Te  Te25  1  0.750  0.558  0.351  1.0
  Te  Te26  1  0.750  0.942  0.851  1.0
  Te  Te27  1  0.250  0.058  0.149  1.0
  Te  Te28  1  0.750  0.695  0.707  1.0
  Te  Te29  1  0.250  0.305  0.293  1.0
  Te  Te30  1  0.250  0.195  0.793  1.0
  Te  Te31  1  0.750  0.805  0.207  1.0
  Te  Te32  1  0.250  0.786  0.001  1.0
  Te  Te33  1  0.750  0.214  0.999  1.0
  Te  Te34  1  0.750  0.286  0.499  1.0
  Te  Te35  1  0.250  0.714  0.501  1.0
[/CIF]
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The crystal structure described by Hf5FeTe3 crystallizes in the orthorhombic Pnma space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to one Fe(1), two equivalent Te(1), and two equivalent Te(2) atoms. In the second Hf site, Hf(2) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one Te(3) atom. In the third Hf site, Hf(3) is bonded to two equivalent Fe(1), one Te(2), and two equivalent Te(3) atoms to form a mixture of distorted corner and edge-sharing HfFe2Te3 square pyramids. In the fourth Hf site, Hf(4) is bonded in a 4-coordinate geometry to one Te(1), one Te(2), and two equivalent Te(3) atoms. In the fifth Hf site, Hf(5) is bonded to two equivalent Fe(1), one Te(1), and two equivalent Te(2) atoms to form a mixture of distorted corner and edge-sharing HfFe2Te3 square pyramids. Fe(1) is bonded in a 7-coordinate geometry to one Hf(1), two equivalent Hf(2), two equivalent Hf(3), and two equivalent Hf(5) atoms. There are three inequivalent Te sites. In the first Te site, Te(3) is bonded in a 5-coordinate geometry to one Hf(2), two equivalent Hf(3), and two equivalent Hf(4) atoms. In the second Te site, Te(1) is bonded in a 4-coordinate geometry to one Hf(4), one Hf(5), and two equivalent Hf(1) atoms. In the third Te site, Te(2) is bonded in a 6-coordinate geometry to one Hf(3), one Hf(4), two equivalent Hf(1), and two equivalent Hf(5) atoms. is represented by the CIF card [CIF]
data_Hf5FeTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.672
_cell_length_b   13.315
_cell_length_c   18.011
_cell_angle_alpha   90.004
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   880.687
_cell_formula_units_Z   4
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
  Hf  Hf0  1  0.250  0.641  0.244  1.0
  Hf  Hf1  1  0.750  0.359  0.756  1.0
  Hf  Hf2  1  0.750  0.141  0.256  1.0
  Hf  Hf3  1  0.250  0.859  0.744  1.0
  Hf  Hf4  1  0.250  0.569  0.957  1.0
  Hf  Hf5  1  0.750  0.431  0.043  1.0
  Hf  Hf6  1  0.750  0.069  0.543  1.0
  Hf  Hf7  1  0.250  0.931  0.457  1.0
  Hf  Hf8  1  0.750  0.847  0.588  1.0
  Hf  Hf9  1  0.250  0.153  0.412  1.0
  Hf  Hf10  1  0.250  0.347  0.912  1.0
  Hf  Hf11  1  0.750  0.653  0.088  1.0
  Hf  Hf12  1  0.250  0.224  0.622  1.0
  Hf  Hf13  1  0.750  0.776  0.378  1.0
  Hf  Hf14  1  0.750  0.725  0.878  1.0
  Hf  Hf15  1  0.250  0.276  0.122  1.0
  Hf  Hf16  1  0.250  0.561  0.788  1.0
  Hf  Hf17  1  0.750  0.439  0.212  1.0
  Hf  Hf18  1  0.750  0.061  0.712  1.0
  Hf  Hf19  1  0.250  0.939  0.288  1.0
  Fe  Fe20  1  0.250  0.523  0.131  1.0
  Fe  Fe21  1  0.750  0.477  0.869  1.0
  Fe  Fe22  1  0.750  0.024  0.369  1.0
  Fe  Fe23  1  0.250  0.976  0.631  1.0
  Te  Te24  1  0.250  0.442  0.649  1.0
  Te  Te25  1  0.750  0.558  0.351  1.0
  Te  Te26  1  0.750  0.942  0.851  1.0
  Te  Te27  1  0.250  0.058  0.149  1.0
  Te  Te28  1  0.750  0.695  0.707  1.0
  Te  Te29  1  0.250  0.305  0.293  1.0
  Te  Te30  1  0.250  0.195  0.793  1.0
  Te  Te31  1  0.750  0.805  0.207  1.0
  Te  Te32  1  0.250  0.786  0.001  1.0
  Te  Te33  1  0.750  0.214  0.999  1.0
  Te  Te34  1  0.750  0.286  0.499  1.0
  Te  Te35  1  0.250  0.714  0.501  1.0
[/CIF]
.