The compound described by Hf8FeTe6 crystallizes in the orthorhombic Pmmn space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1), one Te(2), and two equivalent Te(1) atoms. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Te(2) atoms. In the third Hf site, Hf(3) is bonded to two equivalent Te(1) and three equivalent Te(3) atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. In the fourth Hf site, Hf(4) is bonded in a 4-coordinate geometry to one Fe(1), one Te(1), one Te(3), and two equivalent Te(2) atoms. In the fifth Hf site, Hf(5) is bonded in a 5-coordinate geometry to one Fe(1) and four equivalent Te(2) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Hf(5), two equivalent Hf(2), two equivalent Hf(4), and four equivalent Hf(1) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Hf(4), two equivalent Hf(1), and two equivalent Hf(3) atoms. In the second Te site, Te(2) is bonded to one Hf(1), one Hf(2), two equivalent Hf(4), and two equivalent Hf(5) atoms to form a mixture of distorted edge, face, and corner-sharing TeHf6 pentagonal pyramids. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Hf(4) and three equivalent Hf(3) atoms. is represented by the CIF file [CIF]
data_Hf8FeTe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.750
_cell_length_b   7.663
_cell_length_c   25.926
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   744.975
_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
  Hf  Hf0  1  0.500  0.741  0.434  1.0
  Hf  Hf1  1  0.000  0.259  0.066  1.0
  Hf  Hf2  1  0.500  0.074  0.500  1.0
  Hf  Hf3  1  0.000  0.058  0.802  1.0
  Hf  Hf4  1  0.000  0.259  0.934  1.0
  Hf  Hf5  1  0.500  0.942  0.698  1.0
  Hf  Hf6  1  0.500  0.941  0.901  1.0
  Hf  Hf7  1  0.000  0.059  0.599  1.0
  Hf  Hf8  1  0.000  0.059  0.401  1.0
  Hf  Hf9  1  0.500  0.942  0.302  1.0
  Hf  Hf10  1  0.000  0.455  0.500  1.0
  Hf  Hf11  1  0.000  0.926  0.000  1.0
  Hf  Hf12  1  0.500  0.545  0.000  1.0
  Hf  Hf13  1  0.000  0.058  0.198  1.0
  Hf  Hf14  1  0.500  0.941  0.099  1.0
  Hf  Hf15  1  0.500  0.741  0.566  1.0
  Fe  Fe16  1  0.000  0.797  0.500  1.0
  Fe  Fe17  1  0.500  0.203  0.000  1.0
  Te  Te18  1  0.000  0.705  0.345  1.0
  Te  Te19  1  0.000  0.647  0.081  1.0
  Te  Te20  1  0.500  0.353  0.419  1.0
  Te  Te21  1  0.000  0.647  0.919  1.0
  Te  Te22  1  0.500  0.295  0.155  1.0
  Te  Te23  1  0.500  0.295  0.845  1.0
  Te  Te24  1  0.500  0.779  0.202  1.0
  Te  Te25  1  0.000  0.221  0.702  1.0
  Te  Te26  1  0.000  0.221  0.298  1.0
  Te  Te27  1  0.500  0.353  0.581  1.0
  Te  Te28  1  0.500  0.779  0.798  1.0
  Te  Te29  1  0.000  0.705  0.655  1.0
[/CIF]
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The compound described by Hf8FeTe6 crystallizes in the orthorhombic Pmmn space group. There are five inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a 5-coordinate geometry to two equivalent Fe(1), one Te(2), and two equivalent Te(1) atoms. In the second Hf site, Hf(2) is bonded in a 4-coordinate geometry to two equivalent Fe(1) and two equivalent Te(2) atoms. In the third Hf site, Hf(3) is bonded to two equivalent Te(1) and three equivalent Te(3) atoms to form distorted edge-sharing HfTe5 trigonal bipyramids. In the fourth Hf site, Hf(4) is bonded in a 4-coordinate geometry to one Fe(1), one Te(1), one Te(3), and two equivalent Te(2) atoms. In the fifth Hf site, Hf(5) is bonded in a 5-coordinate geometry to one Fe(1) and four equivalent Te(2) atoms. Fe(1) is bonded in a 9-coordinate geometry to one Hf(5), two equivalent Hf(2), two equivalent Hf(4), and four equivalent Hf(1) atoms. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded in a 5-coordinate geometry to one Hf(4), two equivalent Hf(1), and two equivalent Hf(3) atoms. In the second Te site, Te(2) is bonded to one Hf(1), one Hf(2), two equivalent Hf(4), and two equivalent Hf(5) atoms to form a mixture of distorted edge, face, and corner-sharing TeHf6 pentagonal pyramids. In the third Te site, Te(3) is bonded in a 4-coordinate geometry to one Hf(4) and three equivalent Hf(3) atoms. is represented by the CIF file [CIF]
data_Hf8FeTe6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.750
_cell_length_b   7.663
_cell_length_c   25.926
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   744.975
_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
  Hf  Hf0  1  0.500  0.741  0.434  1.0
  Hf  Hf1  1  0.000  0.259  0.066  1.0
  Hf  Hf2  1  0.500  0.074  0.500  1.0
  Hf  Hf3  1  0.000  0.058  0.802  1.0
  Hf  Hf4  1  0.000  0.259  0.934  1.0
  Hf  Hf5  1  0.500  0.942  0.698  1.0
  Hf  Hf6  1  0.500  0.941  0.901  1.0
  Hf  Hf7  1  0.000  0.059  0.599  1.0
  Hf  Hf8  1  0.000  0.059  0.401  1.0
  Hf  Hf9  1  0.500  0.942  0.302  1.0
  Hf  Hf10  1  0.000  0.455  0.500  1.0
  Hf  Hf11  1  0.000  0.926  0.000  1.0
  Hf  Hf12  1  0.500  0.545  0.000  1.0
  Hf  Hf13  1  0.000  0.058  0.198  1.0
  Hf  Hf14  1  0.500  0.941  0.099  1.0
  Hf  Hf15  1  0.500  0.741  0.566  1.0
  Fe  Fe16  1  0.000  0.797  0.500  1.0
  Fe  Fe17  1  0.500  0.203  0.000  1.0
  Te  Te18  1  0.000  0.705  0.345  1.0
  Te  Te19  1  0.000  0.647  0.081  1.0
  Te  Te20  1  0.500  0.353  0.419  1.0
  Te  Te21  1  0.000  0.647  0.919  1.0
  Te  Te22  1  0.500  0.295  0.155  1.0
  Te  Te23  1  0.500  0.295  0.845  1.0
  Te  Te24  1  0.500  0.779  0.202  1.0
  Te  Te25  1  0.000  0.221  0.702  1.0
  Te  Te26  1  0.000  0.221  0.298  1.0
  Te  Te27  1  0.500  0.353  0.581  1.0
  Te  Te28  1  0.500  0.779  0.798  1.0
  Te  Te29  1  0.000  0.705  0.655  1.0
[/CIF]
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