The structure described by La2HfSe5 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 9-coordinate geometry to two equivalent Se(2), two equivalent Se(3), two equivalent Se(4), and three equivalent Se(1) atoms. Hf(1) is bonded to one Se(2), one Se(3), one Se(4), and four equivalent Se(1) atoms to form distorted edge-sharing HfSe7 pentagonal bipyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Hf(1) atoms. In the second Se site, Se(2) is bonded to four equivalent La(1) and one Hf(1) atom to form a mixture of distorted edge and corner-sharing SeLa4Hf trigonal bipyramids. In the third Se site, Se(3) is bonded to four equivalent La(1) and one Hf(1) atom to form a mixture of edge, face, and corner-sharing SeLa4Hf trigonal bipyramids. In the fourth Se site, Se(4) is bonded to four equivalent La(1) and one Hf(1) atom to form a mixture of distorted edge, face, and corner-sharing SeLa4Hf trigonal bipyramids. is represented by the CIF file [CIF]
data_La2HfSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.759
_cell_length_b   8.554
_cell_length_c   12.027
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   798.197
_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
  La  La0  1  0.942  0.000  0.172  1.0
  La  La1  1  0.558  0.500  0.672  1.0
  La  La2  1  0.058  0.500  0.828  1.0
  La  La3  1  0.442  1.000  0.328  1.0
  La  La4  1  0.058  1.000  0.828  1.0
  La  La5  1  0.442  0.500  0.328  1.0
  La  La6  1  0.942  0.500  0.172  1.0
  La  La7  1  0.558  0.000  0.672  1.0
  Hf  Hf8  1  0.427  0.750  0.009  1.0
  Hf  Hf9  1  0.073  0.750  0.509  1.0
  Hf  Hf10  1  0.573  0.250  0.991  1.0
  Hf  Hf11  1  0.927  0.250  0.491  1.0
  Se  Se12  1  0.824  0.965  0.427  1.0
  Se  Se13  1  0.676  0.535  0.927  1.0
  Se  Se14  1  0.176  0.465  0.573  1.0
  Se  Se15  1  0.324  0.035  0.073  1.0
  Se  Se16  1  0.176  0.035  0.573  1.0
  Se  Se17  1  0.324  0.465  0.073  1.0
  Se  Se18  1  0.824  0.535  0.427  1.0
  Se  Se19  1  0.676  0.965  0.927  1.0
  Se  Se20  1  0.640  0.750  0.190  1.0
  Se  Se21  1  0.860  0.750  0.690  1.0
  Se  Se22  1  0.360  0.250  0.810  1.0
  Se  Se23  1  0.140  0.250  0.310  1.0
  Se  Se24  1  0.441  0.750  0.506  1.0
  Se  Se25  1  0.059  0.750  0.006  1.0
  Se  Se26  1  0.559  0.250  0.494  1.0
  Se  Se27  1  0.941  0.250  0.994  1.0
  Se  Se28  1  0.158  0.750  0.293  1.0
  Se  Se29  1  0.342  0.750  0.793  1.0
  Se  Se30  1  0.842  0.250  0.707  1.0
  Se  Se31  1  0.658  0.250  0.207  1.0
[/CIF]
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The structure described by La2HfSe5 crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 9-coordinate geometry to two equivalent Se(2), two equivalent Se(3), two equivalent Se(4), and three equivalent Se(1) atoms. Hf(1) is bonded to one Se(2), one Se(3), one Se(4), and four equivalent Se(1) atoms to form distorted edge-sharing HfSe7 pentagonal bipyramids. There are four inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to three equivalent La(1) and two equivalent Hf(1) atoms. In the second Se site, Se(2) is bonded to four equivalent La(1) and one Hf(1) atom to form a mixture of distorted edge and corner-sharing SeLa4Hf trigonal bipyramids. In the third Se site, Se(3) is bonded to four equivalent La(1) and one Hf(1) atom to form a mixture of edge, face, and corner-sharing SeLa4Hf trigonal bipyramids. In the fourth Se site, Se(4) is bonded to four equivalent La(1) and one Hf(1) atom to form a mixture of distorted edge, face, and corner-sharing SeLa4Hf trigonal bipyramids. is represented by the CIF file [CIF]
data_La2HfSe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.759
_cell_length_b   8.554
_cell_length_c   12.027
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   798.197
_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
  La  La0  1  0.942  0.000  0.172  1.0
  La  La1  1  0.558  0.500  0.672  1.0
  La  La2  1  0.058  0.500  0.828  1.0
  La  La3  1  0.442  1.000  0.328  1.0
  La  La4  1  0.058  1.000  0.828  1.0
  La  La5  1  0.442  0.500  0.328  1.0
  La  La6  1  0.942  0.500  0.172  1.0
  La  La7  1  0.558  0.000  0.672  1.0
  Hf  Hf8  1  0.427  0.750  0.009  1.0
  Hf  Hf9  1  0.073  0.750  0.509  1.0
  Hf  Hf10  1  0.573  0.250  0.991  1.0
  Hf  Hf11  1  0.927  0.250  0.491  1.0
  Se  Se12  1  0.824  0.965  0.427  1.0
  Se  Se13  1  0.676  0.535  0.927  1.0
  Se  Se14  1  0.176  0.465  0.573  1.0
  Se  Se15  1  0.324  0.035  0.073  1.0
  Se  Se16  1  0.176  0.035  0.573  1.0
  Se  Se17  1  0.324  0.465  0.073  1.0
  Se  Se18  1  0.824  0.535  0.427  1.0
  Se  Se19  1  0.676  0.965  0.927  1.0
  Se  Se20  1  0.640  0.750  0.190  1.0
  Se  Se21  1  0.860  0.750  0.690  1.0
  Se  Se22  1  0.360  0.250  0.810  1.0
  Se  Se23  1  0.140  0.250  0.310  1.0
  Se  Se24  1  0.441  0.750  0.506  1.0
  Se  Se25  1  0.059  0.750  0.006  1.0
  Se  Se26  1  0.559  0.250  0.494  1.0
  Se  Se27  1  0.941  0.250  0.994  1.0
  Se  Se28  1  0.158  0.750  0.293  1.0
  Se  Se29  1  0.342  0.750  0.793  1.0
  Se  Se30  1  0.842  0.250  0.707  1.0
  Se  Se31  1  0.658  0.250  0.207  1.0
[/CIF]
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