The material structure described by Nb2PdS5 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(2), one S(5), two equivalent S(3), and two equivalent S(4) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(5), and three equivalent S(1) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to two equivalent S(3) and two equivalent S(4) atoms. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to four equivalent S(1) atoms. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nb(2) and two equivalent Pd(2) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Nb(1) and one Pd(1) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to two equivalent Nb(1) and one Pd(1) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb2PdS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.433
_cell_length_b   6.433
_cell_length_c   15.675
_cell_angle_alpha   74.123
_cell_angle_beta   74.123
_cell_angle_gamma   29.868
_symmetry_Int_Tables_number   1
_cell_volume   309.835
_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
  Nb  Nb0  1  0.573  0.573  0.819  1.0
  Nb  Nb1  1  0.427  0.427  0.181  1.0
  Nb  Nb2  1  0.147  0.147  0.625  1.0
  Nb  Nb3  1  0.853  0.853  0.375  1.0
  Pd  Pd4  1  0.000  0.000  0.000  1.0
  Pd  Pd5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.355  0.355  0.504  1.0
  S  S7  1  0.645  0.645  0.496  1.0
  S  S8  1  0.747  0.747  0.694  1.0
  S  S9  1  0.253  0.253  0.306  1.0
  S  S10  1  0.171  0.171  0.888  1.0
  S  S11  1  0.829  0.829  0.112  1.0
  S  S12  1  0.923  0.923  0.880  1.0
  S  S13  1  0.077  0.077  0.120  1.0
  S  S14  1  0.496  0.496  0.689  1.0
  S  S15  1  0.504  0.504  0.311  1.0
[/CIF]
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The material structure described by Nb2PdS5 crystallizes in the monoclinic C2/m space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(2), one S(5), two equivalent S(3), and two equivalent S(4) atoms to form distorted edge-sharing NbS6 pentagonal pyramids. In the second Nb site, Nb(2) is bonded in a 7-coordinate geometry to two equivalent S(2), two equivalent S(5), and three equivalent S(1) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to two equivalent S(3) and two equivalent S(4) atoms. In the second Pd site, Pd(2) is bonded in a distorted square co-planar geometry to four equivalent S(1) atoms. There are five inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nb(2) and two equivalent Pd(2) atoms. In the second S site, S(2) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. In the third S site, S(3) is bonded in a distorted T-shaped geometry to two equivalent Nb(1) and one Pd(1) atom. In the fourth S site, S(4) is bonded in a distorted T-shaped geometry to two equivalent Nb(1) and one Pd(1) atom. In the fifth S site, S(5) is bonded in a distorted T-shaped geometry to one Nb(1) and two equivalent Nb(2) atoms. is represented by the CIF card [CIF]
data_Nb2PdS5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.433
_cell_length_b   6.433
_cell_length_c   15.675
_cell_angle_alpha   74.123
_cell_angle_beta   74.123
_cell_angle_gamma   29.868
_symmetry_Int_Tables_number   1
_cell_volume   309.835
_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
  Nb  Nb0  1  0.573  0.573  0.819  1.0
  Nb  Nb1  1  0.427  0.427  0.181  1.0
  Nb  Nb2  1  0.147  0.147  0.625  1.0
  Nb  Nb3  1  0.853  0.853  0.375  1.0
  Pd  Pd4  1  0.000  0.000  0.000  1.0
  Pd  Pd5  1  0.000  0.000  0.500  1.0
  S  S6  1  0.355  0.355  0.504  1.0
  S  S7  1  0.645  0.645  0.496  1.0
  S  S8  1  0.747  0.747  0.694  1.0
  S  S9  1  0.253  0.253  0.306  1.0
  S  S10  1  0.171  0.171  0.888  1.0
  S  S11  1  0.829  0.829  0.112  1.0
  S  S12  1  0.923  0.923  0.880  1.0
  S  S13  1  0.077  0.077  0.120  1.0
  S  S14  1  0.496  0.496  0.689  1.0
  S  S15  1  0.504  0.504  0.311  1.0
[/CIF]
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