The structure described by Mn(NbS2)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Nb site, Nb(2) is bonded to one S(2), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. Mn(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Mn(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Nb(2) and two equivalent Mn(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Nb(1) and two equivalent Mn(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Nb(1) and three equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn(NbS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.340
_cell_length_b   9.137
_cell_length_c   16.805
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.876
_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
  Mn  Mn0  1  0.750  0.689  0.788  1.0
  Mn  Mn1  1  0.250  0.311  0.212  1.0
  Mn  Mn2  1  0.250  0.811  0.288  1.0
  Mn  Mn3  1  0.750  0.189  0.712  1.0
  Nb  Nb4  1  0.750  0.878  0.530  1.0
  Nb  Nb5  1  0.250  0.122  0.470  1.0
  Nb  Nb6  1  0.250  0.622  0.030  1.0
  Nb  Nb7  1  0.750  0.378  0.970  1.0
  Nb  Nb8  1  0.750  0.498  0.428  1.0
  Nb  Nb9  1  0.250  0.502  0.572  1.0
  Nb  Nb10  1  0.250  0.002  0.928  1.0
  Nb  Nb11  1  0.750  0.998  0.072  1.0
  S  S12  1  0.750  0.671  0.640  1.0
  S  S13  1  0.250  0.329  0.360  1.0
  S  S14  1  0.250  0.829  0.140  1.0
  S  S15  1  0.750  0.171  0.860  1.0
  S  S16  1  0.750  0.630  0.292  1.0
  S  S17  1  0.250  0.370  0.708  1.0
  S  S18  1  0.250  0.870  0.792  1.0
  S  S19  1  0.750  0.130  0.208  1.0
  S  S20  1  0.750  0.978  0.392  1.0
  S  S21  1  0.250  0.022  0.608  1.0
  S  S22  1  0.250  0.522  0.892  1.0
  S  S23  1  0.750  0.478  0.108  1.0
  S  S24  1  0.750  0.806  0.965  1.0
  S  S25  1  0.250  0.194  0.035  1.0
  S  S26  1  0.250  0.694  0.465  1.0
  S  S27  1  0.750  0.306  0.535  1.0
[/CIF]
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The structure described by Mn(NbS2)2 crystallizes in the orthorhombic Pnma space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one S(1), two equivalent S(4), and three equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. In the second Nb site, Nb(2) is bonded to one S(2), two equivalent S(1), and three equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing NbS6 octahedra. The corner-sharing octahedral tilt angles are 11°. Mn(1) is bonded in a 5-coordinate geometry to one S(1), two equivalent S(2), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to one Nb(1), two equivalent Nb(2), and one Mn(1) atom. In the second S site, S(2) is bonded in a trigonal non-coplanar geometry to one Nb(2) and two equivalent Mn(1) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to three equivalent Nb(1) and two equivalent Mn(1) atoms. In the fourth S site, S(4) is bonded in a 5-coordinate geometry to two equivalent Nb(1) and three equivalent Nb(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Mn(NbS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.340
_cell_length_b   9.137
_cell_length_c   16.805
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   512.876
_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
  Mn  Mn0  1  0.750  0.689  0.788  1.0
  Mn  Mn1  1  0.250  0.311  0.212  1.0
  Mn  Mn2  1  0.250  0.811  0.288  1.0
  Mn  Mn3  1  0.750  0.189  0.712  1.0
  Nb  Nb4  1  0.750  0.878  0.530  1.0
  Nb  Nb5  1  0.250  0.122  0.470  1.0
  Nb  Nb6  1  0.250  0.622  0.030  1.0
  Nb  Nb7  1  0.750  0.378  0.970  1.0
  Nb  Nb8  1  0.750  0.498  0.428  1.0
  Nb  Nb9  1  0.250  0.502  0.572  1.0
  Nb  Nb10  1  0.250  0.002  0.928  1.0
  Nb  Nb11  1  0.750  0.998  0.072  1.0
  S  S12  1  0.750  0.671  0.640  1.0
  S  S13  1  0.250  0.329  0.360  1.0
  S  S14  1  0.250  0.829  0.140  1.0
  S  S15  1  0.750  0.171  0.860  1.0
  S  S16  1  0.750  0.630  0.292  1.0
  S  S17  1  0.250  0.370  0.708  1.0
  S  S18  1  0.250  0.870  0.792  1.0
  S  S19  1  0.750  0.130  0.208  1.0
  S  S20  1  0.750  0.978  0.392  1.0
  S  S21  1  0.250  0.022  0.608  1.0
  S  S22  1  0.250  0.522  0.892  1.0
  S  S23  1  0.750  0.478  0.108  1.0
  S  S24  1  0.750  0.806  0.965  1.0
  S  S25  1  0.250  0.194  0.035  1.0
  S  S26  1  0.250  0.694  0.465  1.0
  S  S27  1  0.750  0.306  0.535  1.0
[/CIF]
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