The material described by Mo3NiS4 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), one S(4), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. Ni(1) is bonded in a 4-coordinate geometry to one S(1), one S(4), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and one Ni(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and two equivalent Ni(1) atoms. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(2), two equivalent Mo(3), and one Ni(1) atom. is represented by the CIF card [CIF]
data_NiMo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.417
_cell_length_b   6.569
_cell_length_c   6.590
_cell_angle_alpha   98.210
_cell_angle_beta   97.016
_cell_angle_gamma   91.398
_symmetry_Int_Tables_number   1
_cell_volume   272.622
_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
  Ni  Ni0  1  0.165  0.908  0.943  1.0
  Ni  Ni1  1  0.835  0.092  0.057  1.0
  Mo  Mo2  1  0.458  0.603  0.793  1.0
  Mo  Mo3  1  0.781  0.456  0.590  1.0
  Mo  Mo4  1  0.408  0.213  0.535  1.0
  Mo  Mo5  1  0.592  0.787  0.465  1.0
  Mo  Mo6  1  0.219  0.544  0.410  1.0
  Mo  Mo7  1  0.542  0.397  0.207  1.0
  S  S8  1  0.642  0.281  0.856  1.0
  S  S9  1  0.143  0.386  0.718  1.0
  S  S10  1  0.803  0.812  0.807  1.0
  S  S11  1  0.270  0.877  0.630  1.0
  S  S12  1  0.730  0.123  0.370  1.0
  S  S13  1  0.197  0.188  0.193  1.0
  S  S14  1  0.857  0.614  0.282  1.0
  S  S15  1  0.358  0.719  0.144  1.0
[/CIF]
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The material described by Mo3NiS4 crystallizes in the triclinic P-1 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(3), one S(4), and two equivalent S(2) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. Ni(1) is bonded in a 4-coordinate geometry to one S(1), one S(4), and two equivalent S(3) atoms. There are four inequivalent S sites. In the first S site, S(1) is bonded in a distorted pentagonal planar geometry to one Mo(2), one Mo(3), two equivalent Mo(1), and one Ni(1) atom. In the second S site, S(2) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. In the third S site, S(3) is bonded in a 5-coordinate geometry to one Mo(1), one Mo(2), one Mo(3), and two equivalent Ni(1) atoms. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to one Mo(1), one Mo(2), two equivalent Mo(3), and one Ni(1) atom. is represented by the CIF card [CIF]
data_NiMo3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.417
_cell_length_b   6.569
_cell_length_c   6.590
_cell_angle_alpha   98.210
_cell_angle_beta   97.016
_cell_angle_gamma   91.398
_symmetry_Int_Tables_number   1
_cell_volume   272.622
_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
  Ni  Ni0  1  0.165  0.908  0.943  1.0
  Ni  Ni1  1  0.835  0.092  0.057  1.0
  Mo  Mo2  1  0.458  0.603  0.793  1.0
  Mo  Mo3  1  0.781  0.456  0.590  1.0
  Mo  Mo4  1  0.408  0.213  0.535  1.0
  Mo  Mo5  1  0.592  0.787  0.465  1.0
  Mo  Mo6  1  0.219  0.544  0.410  1.0
  Mo  Mo7  1  0.542  0.397  0.207  1.0
  S  S8  1  0.642  0.281  0.856  1.0
  S  S9  1  0.143  0.386  0.718  1.0
  S  S10  1  0.803  0.812  0.807  1.0
  S  S11  1  0.270  0.877  0.630  1.0
  S  S12  1  0.730  0.123  0.370  1.0
  S  S13  1  0.197  0.188  0.193  1.0
  S  S14  1  0.857  0.614  0.282  1.0
  S  S15  1  0.358  0.719  0.144  1.0
[/CIF]
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