The structure described by Y2HfS5 crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Hf(1) is bonded to one S(1), one S(2), one S(3), and four equivalent S(4) atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Y(1) and one Hf(1) atom to form distorted SY4Hf trigonal bipyramids that share corners with four equivalent S(2)Y4Hf square pyramids, corners with four equivalent S(4)Y2Hf2 tetrahedra,  a cornercorner with one S(3)Y4Hf trigonal bipyramid, corners with four equivalent S(1)Y4Hf trigonal bipyramids,  an edgeedge with one S(2)Y4Hf square pyramid, edges with four equivalent S(4)Y2Hf2 tetrahedra, edges with four equivalent S(3)Y4Hf trigonal bipyramids, and  a faceface with one S(2)Y4Hf square pyramid. In the second S site, S(2) is bonded to four equivalent Y(1) and one Hf(1) atom to form SY4Hf square pyramids that share corners with eight equivalent S(4)Y2Hf2 tetrahedra, corners with four equivalent S(1)Y4Hf trigonal bipyramids, corners with five equivalent S(3)Y4Hf trigonal bipyramids, edges with two equivalent S(2)Y4Hf square pyramids, edges with two equivalent S(4)Y2Hf2 tetrahedra,  an edgeedge with one S(1)Y4Hf trigonal bipyramid, edges with two equivalent S(3)Y4Hf trigonal bipyramids, and  a faceface with one S(1)Y4Hf trigonal bipyramid. In the third S site, S(3) is bonded to four equivalent Y(1) and one Hf(1) atom to form distorted SY4Hf trigonal bipyramids that share corners with five equivalent S(2)Y4Hf square pyramids, corners with four equivalent S(4)Y2Hf2 tetrahedra,  a cornercorner with one S(1)Y4Hf trigonal bipyramid, corners with four equivalent S(3)Y4Hf trigonal bipyramids, edges with two equivalent S(2)Y4Hf square pyramids, edges with four equivalent S(4)Y2Hf2 tetrahedra, and edges with four equivalent S(1)Y4Hf trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Y(1) and two equivalent Hf(1) atoms to form distorted SY2Hf2 tetrahedra that share corners with four equivalent S(2)Y4Hf square pyramids, corners with six equivalent S(4)Y2Hf2 tetrahedra, corners with two equivalent S(1)Y4Hf trigonal bipyramids, corners with two equivalent S(3)Y4Hf trigonal bipyramids,  an edgeedge with one S(2)Y4Hf square pyramid,  an edgeedge with one S(4)Y2Hf2 tetrahedra, edges with two equivalent S(1)Y4Hf trigonal bipyramids, and edges with two equivalent S(3)Y4Hf trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y2HfS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.251
_cell_length_b   7.730
_cell_length_c   11.529
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   646.203
_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
  Y  Y0  1  0.978  0.002  0.179  1.0
  Y  Y1  1  0.478  0.998  0.321  1.0
  Y  Y2  1  0.022  0.502  0.821  1.0
  Y  Y3  1  0.522  0.498  0.679  1.0
  Y  Y4  1  0.478  0.502  0.321  1.0
  Y  Y5  1  0.978  0.498  0.179  1.0
  Y  Y6  1  0.522  0.002  0.679  1.0
  Y  Y7  1  0.022  0.998  0.821  1.0
  Hf  Hf8  1  0.425  0.750  0.005  1.0
  Hf  Hf9  1  0.925  0.250  0.495  1.0
  Hf  Hf10  1  0.575  0.250  0.995  1.0
  Hf  Hf11  1  0.075  0.750  0.505  1.0
  S  S12  1  0.311  0.750  0.793  1.0
  S  S13  1  0.811  0.250  0.707  1.0
  S  S14  1  0.689  0.250  0.207  1.0
  S  S15  1  0.189  0.750  0.293  1.0
  S  S16  1  0.054  0.750  0.004  1.0
  S  S17  1  0.554  0.250  0.496  1.0
  S  S18  1  0.946  0.250  0.996  1.0
  S  S19  1  0.446  0.750  0.504  1.0
  S  S20  1  0.833  0.750  0.681  1.0
  S  S21  1  0.333  0.250  0.819  1.0
  S  S22  1  0.167  0.250  0.319  1.0
  S  S23  1  0.667  0.750  0.181  1.0
  S  S24  1  0.840  0.964  0.407  1.0
  S  S25  1  0.340  0.036  0.093  1.0
  S  S26  1  0.160  0.464  0.593  1.0
  S  S27  1  0.660  0.536  0.907  1.0
  S  S28  1  0.160  0.036  0.593  1.0
  S  S29  1  0.660  0.964  0.907  1.0
  S  S30  1  0.840  0.536  0.407  1.0
  S  S31  1  0.340  0.464  0.093  1.0
[/CIF]
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The structure described by Y2HfS5 crystallizes in the orthorhombic Pnma space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. Hf(1) is bonded to one S(1), one S(2), one S(3), and four equivalent S(4) atoms to form distorted edge-sharing HfS7 pentagonal bipyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to four equivalent Y(1) and one Hf(1) atom to form distorted SY4Hf trigonal bipyramids that share corners with four equivalent S(2)Y4Hf square pyramids, corners with four equivalent S(4)Y2Hf2 tetrahedra,  a cornercorner with one S(3)Y4Hf trigonal bipyramid, corners with four equivalent S(1)Y4Hf trigonal bipyramids,  an edgeedge with one S(2)Y4Hf square pyramid, edges with four equivalent S(4)Y2Hf2 tetrahedra, edges with four equivalent S(3)Y4Hf trigonal bipyramids, and  a faceface with one S(2)Y4Hf square pyramid. In the second S site, S(2) is bonded to four equivalent Y(1) and one Hf(1) atom to form SY4Hf square pyramids that share corners with eight equivalent S(4)Y2Hf2 tetrahedra, corners with four equivalent S(1)Y4Hf trigonal bipyramids, corners with five equivalent S(3)Y4Hf trigonal bipyramids, edges with two equivalent S(2)Y4Hf square pyramids, edges with two equivalent S(4)Y2Hf2 tetrahedra,  an edgeedge with one S(1)Y4Hf trigonal bipyramid, edges with two equivalent S(3)Y4Hf trigonal bipyramids, and  a faceface with one S(1)Y4Hf trigonal bipyramid. In the third S site, S(3) is bonded to four equivalent Y(1) and one Hf(1) atom to form distorted SY4Hf trigonal bipyramids that share corners with five equivalent S(2)Y4Hf square pyramids, corners with four equivalent S(4)Y2Hf2 tetrahedra,  a cornercorner with one S(1)Y4Hf trigonal bipyramid, corners with four equivalent S(3)Y4Hf trigonal bipyramids, edges with two equivalent S(2)Y4Hf square pyramids, edges with four equivalent S(4)Y2Hf2 tetrahedra, and edges with four equivalent S(1)Y4Hf trigonal bipyramids. In the fourth S site, S(4) is bonded to two equivalent Y(1) and two equivalent Hf(1) atoms to form distorted SY2Hf2 tetrahedra that share corners with four equivalent S(2)Y4Hf square pyramids, corners with six equivalent S(4)Y2Hf2 tetrahedra, corners with two equivalent S(1)Y4Hf trigonal bipyramids, corners with two equivalent S(3)Y4Hf trigonal bipyramids,  an edgeedge with one S(2)Y4Hf square pyramid,  an edgeedge with one S(4)Y2Hf2 tetrahedra, edges with two equivalent S(1)Y4Hf trigonal bipyramids, and edges with two equivalent S(3)Y4Hf trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Y2HfS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.251
_cell_length_b   7.730
_cell_length_c   11.529
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   646.203
_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
  Y  Y0  1  0.978  0.002  0.179  1.0
  Y  Y1  1  0.478  0.998  0.321  1.0
  Y  Y2  1  0.022  0.502  0.821  1.0
  Y  Y3  1  0.522  0.498  0.679  1.0
  Y  Y4  1  0.478  0.502  0.321  1.0
  Y  Y5  1  0.978  0.498  0.179  1.0
  Y  Y6  1  0.522  0.002  0.679  1.0
  Y  Y7  1  0.022  0.998  0.821  1.0
  Hf  Hf8  1  0.425  0.750  0.005  1.0
  Hf  Hf9  1  0.925  0.250  0.495  1.0
  Hf  Hf10  1  0.575  0.250  0.995  1.0
  Hf  Hf11  1  0.075  0.750  0.505  1.0
  S  S12  1  0.311  0.750  0.793  1.0
  S  S13  1  0.811  0.250  0.707  1.0
  S  S14  1  0.689  0.250  0.207  1.0
  S  S15  1  0.189  0.750  0.293  1.0
  S  S16  1  0.054  0.750  0.004  1.0
  S  S17  1  0.554  0.250  0.496  1.0
  S  S18  1  0.946  0.250  0.996  1.0
  S  S19  1  0.446  0.750  0.504  1.0
  S  S20  1  0.833  0.750  0.681  1.0
  S  S21  1  0.333  0.250  0.819  1.0
  S  S22  1  0.167  0.250  0.319  1.0
  S  S23  1  0.667  0.750  0.181  1.0
  S  S24  1  0.840  0.964  0.407  1.0
  S  S25  1  0.340  0.036  0.093  1.0
  S  S26  1  0.160  0.464  0.593  1.0
  S  S27  1  0.660  0.536  0.907  1.0
  S  S28  1  0.160  0.036  0.593  1.0
  S  S29  1  0.660  0.964  0.907  1.0
  S  S30  1  0.840  0.536  0.407  1.0
  S  S31  1  0.340  0.464  0.093  1.0
[/CIF]
.