The compound described by MgNb2PdS6 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted edge-sharing MgS6 octahedra. Nb(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Pd(1) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted see-saw-like geometry to one Mg(1), two equivalent Nb(1), and one Pd(1) atom. In the second S site, S(2) is bonded to two equivalent Mg(1) and three equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing SMg2Nb3 trigonal bipyramids. 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. is represented by the CIF file [CIF]
data_MgNb2PdS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.346
_cell_length_b   6.515
_cell_length_c   9.476
_cell_angle_alpha   75.243
_cell_angle_beta   79.833
_cell_angle_gamma   75.123
_symmetry_Int_Tables_number   1
_cell_volume   191.680
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.000  0.500  0.500  1.0
  Nb  Nb1  1  0.326  0.064  0.283  1.0
  Nb  Nb2  1  0.674  0.936  0.717  1.0
  Pd  Pd3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.016  0.215  0.752  1.0
  S  S5  1  0.984  0.785  0.248  1.0
  S  S6  1  0.334  0.788  0.544  1.0
  S  S7  1  0.666  0.212  0.456  1.0
  S  S8  1  0.792  0.292  0.124  1.0
  S  S9  1  0.208  0.708  0.876  1.0
[/CIF]
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The compound described by MgNb2PdS6 crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(1) and four equivalent S(2) atoms to form distorted edge-sharing MgS6 octahedra. Nb(1) is bonded in a 7-coordinate geometry to two equivalent S(1), two equivalent S(3), and three equivalent S(2) atoms. Pd(1) is bonded in a square co-planar geometry to two equivalent S(1) and two equivalent S(3) atoms. There are three inequivalent S sites. In the first S site, S(1) is bonded in a distorted see-saw-like geometry to one Mg(1), two equivalent Nb(1), and one Pd(1) atom. In the second S site, S(2) is bonded to two equivalent Mg(1) and three equivalent Nb(1) atoms to form a mixture of distorted edge and corner-sharing SMg2Nb3 trigonal bipyramids. 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. is represented by the CIF file [CIF]
data_MgNb2PdS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.346
_cell_length_b   6.515
_cell_length_c   9.476
_cell_angle_alpha   75.243
_cell_angle_beta   79.833
_cell_angle_gamma   75.123
_symmetry_Int_Tables_number   1
_cell_volume   191.680
_cell_formula_units_Z   1
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
  Mg  Mg0  1  0.000  0.500  0.500  1.0
  Nb  Nb1  1  0.326  0.064  0.283  1.0
  Nb  Nb2  1  0.674  0.936  0.717  1.0
  Pd  Pd3  1  0.000  0.000  0.000  1.0
  S  S4  1  0.016  0.215  0.752  1.0
  S  S5  1  0.984  0.785  0.248  1.0
  S  S6  1  0.334  0.788  0.544  1.0
  S  S7  1  0.666  0.212  0.456  1.0
  S  S8  1  0.792  0.292  0.124  1.0
  S  S9  1  0.208  0.708  0.876  1.0
[/CIF]
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