The crystal structure described by Hf(TeSe3)2 crystallizes in the monoclinic P2_1/c space group. Hf(1) is bonded in an octahedral geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. Te(1) is bonded in a trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one Hf(1) and one Te(1) atom. In the second Se site, Se(2) is bonded in a bent 120 degrees geometry to one Hf(1) and one Te(1) atom. In the third Se site, Se(3) is bonded in a bent 120 degrees geometry to one Hf(1) and one Te(1) atom. is represented by the CIF file [CIF]
data_Hf(TeSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.158
_cell_length_b   8.504
_cell_length_c   11.985
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.608
_symmetry_Int_Tables_number   1
_cell_volume   594.837
_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  0.000  0.000  1.0
  Hf  Hf1  1  0.000  0.500  0.500  1.0
  Te  Te2  1  0.832  0.723  0.186  1.0
  Te  Te3  1  0.668  0.777  0.686  1.0
  Te  Te4  1  0.332  0.223  0.314  1.0
  Te  Te5  1  0.168  0.277  0.814  1.0
  Se  Se6  1  0.794  0.009  0.169  1.0
  Se  Se7  1  0.547  0.736  0.899  1.0
  Se  Se8  1  0.312  0.778  0.576  1.0
  Se  Se9  1  0.688  0.222  0.424  1.0
  Se  Se10  1  0.453  0.264  0.101  1.0
  Se  Se11  1  0.047  0.236  0.601  1.0
  Se  Se12  1  0.812  0.278  0.924  1.0
  Se  Se13  1  0.188  0.722  0.076  1.0
  Se  Se14  1  0.953  0.764  0.399  1.0
  Se  Se15  1  0.206  0.991  0.831  1.0
  Se  Se16  1  0.294  0.509  0.331  1.0
  Se  Se17  1  0.706  0.491  0.669  1.0
[/CIF]
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The crystal structure described by Hf(TeSe3)2 crystallizes in the monoclinic P2_1/c space group. Hf(1) is bonded in an octahedral geometry to two equivalent Se(1), two equivalent Se(2), and two equivalent Se(3) atoms. Te(1) is bonded in a trigonal non-coplanar geometry to one Se(1), one Se(2), and one Se(3) atom. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a water-like geometry to one Hf(1) and one Te(1) atom. In the second Se site, Se(2) is bonded in a bent 120 degrees geometry to one Hf(1) and one Te(1) atom. In the third Se site, Se(3) is bonded in a bent 120 degrees geometry to one Hf(1) and one Te(1) atom. is represented by the CIF file [CIF]
data_Hf(TeSe3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.158
_cell_length_b   8.504
_cell_length_c   11.985
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   108.608
_symmetry_Int_Tables_number   1
_cell_volume   594.837
_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  0.000  0.000  1.0
  Hf  Hf1  1  0.000  0.500  0.500  1.0
  Te  Te2  1  0.832  0.723  0.186  1.0
  Te  Te3  1  0.668  0.777  0.686  1.0
  Te  Te4  1  0.332  0.223  0.314  1.0
  Te  Te5  1  0.168  0.277  0.814  1.0
  Se  Se6  1  0.794  0.009  0.169  1.0
  Se  Se7  1  0.547  0.736  0.899  1.0
  Se  Se8  1  0.312  0.778  0.576  1.0
  Se  Se9  1  0.688  0.222  0.424  1.0
  Se  Se10  1  0.453  0.264  0.101  1.0
  Se  Se11  1  0.047  0.236  0.601  1.0
  Se  Se12  1  0.812  0.278  0.924  1.0
  Se  Se13  1  0.188  0.722  0.076  1.0
  Se  Se14  1  0.953  0.764  0.399  1.0
  Se  Se15  1  0.206  0.991  0.831  1.0
  Se  Se16  1  0.294  0.509  0.331  1.0
  Se  Se17  1  0.706  0.491  0.669  1.0
[/CIF]
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