The structure described by NbMoS3 crystallizes in the monoclinic P2_1/m space group. Nb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted NbS6 octahedra that share corners with six equivalent Mo(1)S6 octahedra, edges with six equivalent Nb(1)S6 octahedra, and  a faceface with one Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Mo(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form distorted MoS6 octahedra that share corners with six equivalent Nb(1)S6 octahedra, edges with four equivalent Mo(1)S6 octahedra, and  a faceface with one Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nb(1) and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one Mo(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_NbMoS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.282
_cell_length_b   6.269
_cell_length_c   8.800
_cell_angle_alpha   75.815
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.550
_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  0.250  0.691  0.006  1.0
  Nb  Nb1  1  0.750  0.309  0.994  1.0
  Mo  Mo2  1  0.250  0.887  0.624  1.0
  Mo  Mo3  1  0.750  0.113  0.376  1.0
  S  S4  1  0.250  0.029  0.164  1.0
  S  S5  1  0.750  0.971  0.836  1.0
  S  S6  1  0.250  0.493  0.798  1.0
  S  S7  1  0.750  0.507  0.202  1.0
  S  S8  1  0.250  0.268  0.514  1.0
  S  S9  1  0.750  0.732  0.486  1.0
[/CIF]
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The structure described by NbMoS3 crystallizes in the monoclinic P2_1/m space group. Nb(1) is bonded to three equivalent S(1) and three equivalent S(2) atoms to form distorted NbS6 octahedra that share corners with six equivalent Mo(1)S6 octahedra, edges with six equivalent Nb(1)S6 octahedra, and  a faceface with one Mo(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. Mo(1) is bonded to one S(2), two equivalent S(1), and three equivalent S(3) atoms to form distorted MoS6 octahedra that share corners with six equivalent Nb(1)S6 octahedra, edges with four equivalent Mo(1)S6 octahedra, and  a faceface with one Nb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 49-55°. There are three inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nb(1) and two equivalent Mo(1) atoms. In the second S site, S(2) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one Mo(1) atom. In the third S site, S(3) is bonded in a distorted T-shaped geometry to three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_NbMoS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.282
_cell_length_b   6.269
_cell_length_c   8.800
_cell_angle_alpha   75.815
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.550
_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  0.250  0.691  0.006  1.0
  Nb  Nb1  1  0.750  0.309  0.994  1.0
  Mo  Mo2  1  0.250  0.887  0.624  1.0
  Mo  Mo3  1  0.750  0.113  0.376  1.0
  S  S4  1  0.250  0.029  0.164  1.0
  S  S5  1  0.750  0.971  0.836  1.0
  S  S6  1  0.250  0.493  0.798  1.0
  S  S7  1  0.750  0.507  0.202  1.0
  S  S8  1  0.250  0.268  0.514  1.0
  S  S9  1  0.750  0.732  0.486  1.0
[/CIF]
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