The compound described by Y3FeAlS7 crystallizes in the hexagonal P6_3 space group. Y(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Y(1) and two equivalent Fe(1) atoms to form SY3Fe2 square pyramids that share corners with two equivalent S(1)Y3Fe2 square pyramids, corners with three equivalent S(3)Y3Al tetrahedra, edges with four equivalent S(1)Y3Fe2 square pyramids, and faces with two equivalent S(1)Y3Fe2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Y(1) and one Al(1) atom. In the third S site, S(3) is bonded to three equivalent Y(1) and one Al(1) atom to form distorted corner-sharing SY3Al tetrahedra. is represented by the CIF file [CIF]
data_Y3AlFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.517
_cell_length_b   9.517
_cell_length_c   6.196
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   486.007
_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
  Y  Y0  1  0.222  0.375  0.277  1.0
  Y  Y1  1  0.625  0.847  0.277  1.0
  Y  Y2  1  0.153  0.778  0.277  1.0
  Y  Y3  1  0.778  0.625  0.777  1.0
  Y  Y4  1  0.375  0.153  0.777  1.0
  Y  Y5  1  0.847  0.222  0.777  1.0
  Al  Al6  1  0.333  0.667  0.850  1.0
  Al  Al7  1  0.667  0.333  0.350  1.0
  Fe  Fe8  1  0.000  0.000  0.429  1.0
  Fe  Fe9  1  0.000  0.000  0.929  1.0
  S  S10  1  0.123  0.215  0.675  1.0
  S  S11  1  0.785  0.908  0.675  1.0
  S  S12  1  0.092  0.877  0.675  1.0
  S  S13  1  0.877  0.785  0.175  1.0
  S  S14  1  0.215  0.092  0.175  1.0
  S  S15  1  0.908  0.123  0.175  1.0
  S  S16  1  0.089  0.519  0.004  1.0
  S  S17  1  0.481  0.570  0.004  1.0
  S  S18  1  0.430  0.911  0.004  1.0
  S  S19  1  0.911  0.481  0.504  1.0
  S  S20  1  0.519  0.430  0.504  1.0
  S  S21  1  0.570  0.089  0.504  1.0
  S  S22  1  0.333  0.667  0.489  1.0
  S  S23  1  0.667  0.333  0.989  1.0
[/CIF]
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The compound described by Y3FeAlS7 crystallizes in the hexagonal P6_3 space group. Y(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. Fe(1) is bonded to six equivalent S(1) atoms to form face-sharing FeS6 octahedra. Al(1) is bonded in a tetrahedral geometry to one S(3) and three equivalent S(2) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded to three equivalent Y(1) and two equivalent Fe(1) atoms to form SY3Fe2 square pyramids that share corners with two equivalent S(1)Y3Fe2 square pyramids, corners with three equivalent S(3)Y3Al tetrahedra, edges with four equivalent S(1)Y3Fe2 square pyramids, and faces with two equivalent S(1)Y3Fe2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Y(1) and one Al(1) atom. In the third S site, S(3) is bonded to three equivalent Y(1) and one Al(1) atom to form distorted corner-sharing SY3Al tetrahedra. is represented by the CIF file [CIF]
data_Y3AlFeS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.517
_cell_length_b   9.517
_cell_length_c   6.196
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   486.007
_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
  Y  Y0  1  0.222  0.375  0.277  1.0
  Y  Y1  1  0.625  0.847  0.277  1.0
  Y  Y2  1  0.153  0.778  0.277  1.0
  Y  Y3  1  0.778  0.625  0.777  1.0
  Y  Y4  1  0.375  0.153  0.777  1.0
  Y  Y5  1  0.847  0.222  0.777  1.0
  Al  Al6  1  0.333  0.667  0.850  1.0
  Al  Al7  1  0.667  0.333  0.350  1.0
  Fe  Fe8  1  0.000  0.000  0.429  1.0
  Fe  Fe9  1  0.000  0.000  0.929  1.0
  S  S10  1  0.123  0.215  0.675  1.0
  S  S11  1  0.785  0.908  0.675  1.0
  S  S12  1  0.092  0.877  0.675  1.0
  S  S13  1  0.877  0.785  0.175  1.0
  S  S14  1  0.215  0.092  0.175  1.0
  S  S15  1  0.908  0.123  0.175  1.0
  S  S16  1  0.089  0.519  0.004  1.0
  S  S17  1  0.481  0.570  0.004  1.0
  S  S18  1  0.430  0.911  0.004  1.0
  S  S19  1  0.911  0.481  0.504  1.0
  S  S20  1  0.519  0.430  0.504  1.0
  S  S21  1  0.570  0.089  0.504  1.0
  S  S22  1  0.333  0.667  0.489  1.0
  S  S23  1  0.667  0.333  0.989  1.0
[/CIF]
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