The material described by U(Mo3S4)2 crystallizes in the triclinic P-1 space group. U(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(3), one S(4), and two equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one U(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one U(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to one U(1), one Mo(2), one Mo(3), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to one U(1), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_U(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.493
_cell_length_c   6.486
_cell_angle_alpha   88.905
_cell_angle_beta   89.033
_cell_angle_gamma   89.073
_symmetry_Int_Tables_number   1
_cell_volume   272.878
_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
  U  U0  1  1.000  0.000  0.000  1.0
  Mo  Mo1  1  0.438  0.774  0.579  1.0
  Mo  Mo2  1  0.773  0.579  0.438  1.0
  Mo  Mo3  1  0.579  0.438  0.773  1.0
  Mo  Mo4  1  0.562  0.226  0.421  1.0
  Mo  Mo5  1  0.227  0.421  0.562  1.0
  Mo  Mo6  1  0.421  0.562  0.227  1.0
  S  S7  1  0.759  0.758  0.759  1.0
  S  S8  1  0.240  0.242  0.241  1.0
  S  S9  1  0.246  0.630  0.873  1.0
  S  S10  1  0.631  0.874  0.247  1.0
  S  S11  1  0.873  0.246  0.631  1.0
  S  S12  1  0.754  0.370  0.127  1.0
  S  S13  1  0.369  0.126  0.753  1.0
  S  S14  1  0.127  0.754  0.369  1.0
[/CIF]
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The material described by U(Mo3S4)2 crystallizes in the triclinic P-1 space group. U(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(3), one S(4), and two equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one U(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the second S site, S(2) is bonded in a distorted pentagonal planar geometry to one U(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms. In the third S site, S(3) is bonded in a distorted pentagonal planar geometry to one U(1), one Mo(2), one Mo(3), and two equivalent Mo(1) atoms. In the fourth S site, S(4) is bonded in a distorted pentagonal planar geometry to one U(1), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_U(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.482
_cell_length_b   6.493
_cell_length_c   6.486
_cell_angle_alpha   88.905
_cell_angle_beta   89.033
_cell_angle_gamma   89.073
_symmetry_Int_Tables_number   1
_cell_volume   272.878
_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
  U  U0  1  1.000  0.000  0.000  1.0
  Mo  Mo1  1  0.438  0.774  0.579  1.0
  Mo  Mo2  1  0.773  0.579  0.438  1.0
  Mo  Mo3  1  0.579  0.438  0.773  1.0
  Mo  Mo4  1  0.562  0.226  0.421  1.0
  Mo  Mo5  1  0.227  0.421  0.562  1.0
  Mo  Mo6  1  0.421  0.562  0.227  1.0
  S  S7  1  0.759  0.758  0.759  1.0
  S  S8  1  0.240  0.242  0.241  1.0
  S  S9  1  0.246  0.630  0.873  1.0
  S  S10  1  0.631  0.874  0.247  1.0
  S  S11  1  0.873  0.246  0.631  1.0
  S  S12  1  0.754  0.370  0.127  1.0
  S  S13  1  0.369  0.126  0.753  1.0
  S  S14  1  0.127  0.754  0.369  1.0
[/CIF]
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