The crystal structure described by Gd3VAlS7 crystallizes in the hexagonal P6_3 space group. Gd(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. V(1) is bonded to six equivalent S(1) atoms to form face-sharing VS6 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 Gd(1) and two equivalent V(1) atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent S(1)Gd3V2 square pyramids, corners with three equivalent S(3)Gd3Al tetrahedra, edges with four equivalent S(1)Gd3V2 square pyramids, and faces with two equivalent S(1)Gd3V2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Gd(1) and one Al(1) atom. In the third S site, S(3) is bonded to three equivalent Gd(1) and one Al(1) atom to form distorted corner-sharing SGd3Al tetrahedra. is represented by the CIF file [CIF]
data_Gd3AlVS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.773
_cell_length_b   9.773
_cell_length_c   6.046
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   500.061
_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
  Gd  Gd0  1  0.624  0.854  0.269  1.0
  Gd  Gd1  1  0.146  0.769  0.269  1.0
  Gd  Gd2  1  0.231  0.376  0.269  1.0
  Gd  Gd3  1  0.376  0.146  0.769  1.0
  Gd  Gd4  1  0.854  0.231  0.769  1.0
  Gd  Gd5  1  0.769  0.624  0.769  1.0
  Al  Al6  1  0.333  0.667  0.843  1.0
  Al  Al7  1  0.667  0.333  0.343  1.0
  V  V8  1  0.000  0.000  0.444  1.0
  V  V9  1  0.000  0.000  0.944  1.0
  S  S10  1  0.771  0.908  0.691  1.0
  S  S11  1  0.092  0.864  0.691  1.0
  S  S12  1  0.136  0.229  0.691  1.0
  S  S13  1  0.229  0.092  0.191  1.0
  S  S14  1  0.908  0.136  0.191  1.0
  S  S15  1  0.864  0.771  0.191  1.0
  S  S16  1  0.484  0.576  0.996  1.0
  S  S17  1  0.424  0.908  0.996  1.0
  S  S18  1  0.092  0.516  0.996  1.0
  S  S19  1  0.516  0.424  0.496  1.0
  S  S20  1  0.576  0.092  0.496  1.0
  S  S21  1  0.908  0.484  0.496  1.0
  S  S22  1  0.333  0.667  0.477  1.0
  S  S23  1  0.667  0.333  0.977  1.0
[/CIF]
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The crystal structure described by Gd3VAlS7 crystallizes in the hexagonal P6_3 space group. Gd(1) is bonded in a 7-coordinate geometry to one S(3), three equivalent S(1), and three equivalent S(2) atoms. V(1) is bonded to six equivalent S(1) atoms to form face-sharing VS6 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 Gd(1) and two equivalent V(1) atoms to form distorted SGd3V2 square pyramids that share corners with two equivalent S(1)Gd3V2 square pyramids, corners with three equivalent S(3)Gd3Al tetrahedra, edges with four equivalent S(1)Gd3V2 square pyramids, and faces with two equivalent S(1)Gd3V2 square pyramids. In the second S site, S(2) is bonded in a rectangular see-saw-like geometry to three equivalent Gd(1) and one Al(1) atom. In the third S site, S(3) is bonded to three equivalent Gd(1) and one Al(1) atom to form distorted corner-sharing SGd3Al tetrahedra. is represented by the CIF file [CIF]
data_Gd3AlVS7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.773
_cell_length_b   9.773
_cell_length_c   6.046
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   500.061
_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
  Gd  Gd0  1  0.624  0.854  0.269  1.0
  Gd  Gd1  1  0.146  0.769  0.269  1.0
  Gd  Gd2  1  0.231  0.376  0.269  1.0
  Gd  Gd3  1  0.376  0.146  0.769  1.0
  Gd  Gd4  1  0.854  0.231  0.769  1.0
  Gd  Gd5  1  0.769  0.624  0.769  1.0
  Al  Al6  1  0.333  0.667  0.843  1.0
  Al  Al7  1  0.667  0.333  0.343  1.0
  V  V8  1  0.000  0.000  0.444  1.0
  V  V9  1  0.000  0.000  0.944  1.0
  S  S10  1  0.771  0.908  0.691  1.0
  S  S11  1  0.092  0.864  0.691  1.0
  S  S12  1  0.136  0.229  0.691  1.0
  S  S13  1  0.229  0.092  0.191  1.0
  S  S14  1  0.908  0.136  0.191  1.0
  S  S15  1  0.864  0.771  0.191  1.0
  S  S16  1  0.484  0.576  0.996  1.0
  S  S17  1  0.424  0.908  0.996  1.0
  S  S18  1  0.092  0.516  0.996  1.0
  S  S19  1  0.516  0.424  0.496  1.0
  S  S20  1  0.576  0.092  0.496  1.0
  S  S21  1  0.908  0.484  0.496  1.0
  S  S22  1  0.333  0.667  0.477  1.0
  S  S23  1  0.667  0.333  0.977  1.0
[/CIF]
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