The compound described by MoCl5 is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six MoCl5 clusters. In two of the MoCl5 clusters, Mo(1) is bonded to two equivalent Cl(3), two equivalent Cl(7), and two equivalent Cl(8) atoms to form edge-sharing MoCl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(7) is bonded in a water-like geometry to two equivalent Mo(1) atoms. In the second Cl site, Cl(8) is bonded in a single-bond geometry to one Mo(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Mo(1) atom. In four of the MoCl5 clusters, Mo(2) is bonded to one Cl(1), one Cl(2), one Cl(4), one Cl(5), one Cl(6), and one Cl(9) atom to form edge-sharing MoCl6 octahedra. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Mo(2) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to two equivalent Mo(2) atoms. In the third Cl site, Cl(4) is bonded in a water-like geometry to two equivalent Mo(2) atoms. In the fourth Cl site, Cl(5) is bonded in a single-bond geometry to one Mo(2) atom. In the fifth Cl site, Cl(6) is bonded in a single-bond geometry to one Mo(2) atom. In the sixth Cl site, Cl(9) is bonded in a single-bond geometry to one Mo(2) atom. is represented by the CIF file [CIF]
data_MoCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.189
_cell_length_b   12.555
_cell_length_c   12.555
_cell_angle_alpha   90.872
_cell_angle_beta   94.209
_cell_angle_gamma   94.210
_symmetry_Int_Tables_number   1
_cell_volume   970.169
_cell_formula_units_Z   6
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
  Mo  Mo0  1  1.000  0.893  0.107  1.0
  Mo  Mo1  1  0.000  0.107  0.893  1.0
  Mo  Mo2  1  0.434  0.440  0.226  1.0
  Mo  Mo3  1  0.566  0.560  0.774  1.0
  Mo  Mo4  1  0.566  0.774  0.560  1.0
  Mo  Mo5  1  0.434  0.226  0.440  1.0
  Cl  Cl6  1  0.830  0.682  0.494  1.0
  Cl  Cl7  1  0.753  0.742  0.742  1.0
  Cl  Cl8  1  0.683  0.018  0.831  1.0
  Cl  Cl9  1  0.620  0.408  0.408  1.0
  Cl  Cl10  1  0.378  0.399  0.784  1.0
  Cl  Cl11  1  0.247  0.258  0.258  1.0
  Cl  Cl12  1  0.302  0.652  0.839  1.0
  Cl  Cl13  1  0.135  0.923  0.923  1.0
  Cl  Cl14  1  0.698  0.161  0.348  1.0
  Cl  Cl15  1  0.378  0.784  0.399  1.0
  Cl  Cl16  1  0.866  0.270  0.886  1.0
  Cl  Cl17  1  0.317  0.169  0.982  1.0
  Cl  Cl18  1  0.247  0.449  0.065  1.0
  Cl  Cl19  1  0.317  0.982  0.169  1.0
  Cl  Cl20  1  0.622  0.216  0.601  1.0
  Cl  Cl21  1  0.622  0.601  0.216  1.0
  Cl  Cl22  1  0.247  0.065  0.449  1.0
  Cl  Cl23  1  0.683  0.831  0.018  1.0
  Cl  Cl24  1  0.698  0.348  0.161  1.0
  Cl  Cl25  1  0.134  0.730  0.114  1.0
  Cl  Cl26  1  0.170  0.318  0.506  1.0
  Cl  Cl27  1  0.302  0.839  0.652  1.0
  Cl  Cl28  1  0.753  0.551  0.935  1.0
  Cl  Cl29  1  0.866  0.886  0.270  1.0
  Cl  Cl30  1  0.753  0.935  0.551  1.0
  Cl  Cl31  1  0.380  0.592  0.592  1.0
  Cl  Cl32  1  0.830  0.494  0.682  1.0
  Cl  Cl33  1  0.134  0.114  0.730  1.0
  Cl  Cl34  1  0.865  0.077  0.077  1.0
  Cl  Cl35  1  0.170  0.506  0.318  1.0
[/CIF]
.
The compound described by MoCl5 is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of six MoCl5 clusters. In two of the MoCl5 clusters, Mo(1) is bonded to two equivalent Cl(3), two equivalent Cl(7), and two equivalent Cl(8) atoms to form edge-sharing MoCl6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(7) is bonded in a water-like geometry to two equivalent Mo(1) atoms. In the second Cl site, Cl(8) is bonded in a single-bond geometry to one Mo(1) atom. In the third Cl site, Cl(3) is bonded in a single-bond geometry to one Mo(1) atom. In four of the MoCl5 clusters, Mo(2) is bonded to one Cl(1), one Cl(2), one Cl(4), one Cl(5), one Cl(6), and one Cl(9) atom to form edge-sharing MoCl6 octahedra. There are six inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a single-bond geometry to one Mo(2) atom. In the second Cl site, Cl(2) is bonded in a water-like geometry to two equivalent Mo(2) atoms. In the third Cl site, Cl(4) is bonded in a water-like geometry to two equivalent Mo(2) atoms. In the fourth Cl site, Cl(5) is bonded in a single-bond geometry to one Mo(2) atom. In the fifth Cl site, Cl(6) is bonded in a single-bond geometry to one Mo(2) atom. In the sixth Cl site, Cl(9) is bonded in a single-bond geometry to one Mo(2) atom. is represented by the CIF file [CIF]
data_MoCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.189
_cell_length_b   12.555
_cell_length_c   12.555
_cell_angle_alpha   90.872
_cell_angle_beta   94.209
_cell_angle_gamma   94.210
_symmetry_Int_Tables_number   1
_cell_volume   970.169
_cell_formula_units_Z   6
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
  Mo  Mo0  1  1.000  0.893  0.107  1.0
  Mo  Mo1  1  0.000  0.107  0.893  1.0
  Mo  Mo2  1  0.434  0.440  0.226  1.0
  Mo  Mo3  1  0.566  0.560  0.774  1.0
  Mo  Mo4  1  0.566  0.774  0.560  1.0
  Mo  Mo5  1  0.434  0.226  0.440  1.0
  Cl  Cl6  1  0.830  0.682  0.494  1.0
  Cl  Cl7  1  0.753  0.742  0.742  1.0
  Cl  Cl8  1  0.683  0.018  0.831  1.0
  Cl  Cl9  1  0.620  0.408  0.408  1.0
  Cl  Cl10  1  0.378  0.399  0.784  1.0
  Cl  Cl11  1  0.247  0.258  0.258  1.0
  Cl  Cl12  1  0.302  0.652  0.839  1.0
  Cl  Cl13  1  0.135  0.923  0.923  1.0
  Cl  Cl14  1  0.698  0.161  0.348  1.0
  Cl  Cl15  1  0.378  0.784  0.399  1.0
  Cl  Cl16  1  0.866  0.270  0.886  1.0
  Cl  Cl17  1  0.317  0.169  0.982  1.0
  Cl  Cl18  1  0.247  0.449  0.065  1.0
  Cl  Cl19  1  0.317  0.982  0.169  1.0
  Cl  Cl20  1  0.622  0.216  0.601  1.0
  Cl  Cl21  1  0.622  0.601  0.216  1.0
  Cl  Cl22  1  0.247  0.065  0.449  1.0
  Cl  Cl23  1  0.683  0.831  0.018  1.0
  Cl  Cl24  1  0.698  0.348  0.161  1.0
  Cl  Cl25  1  0.134  0.730  0.114  1.0
  Cl  Cl26  1  0.170  0.318  0.506  1.0
  Cl  Cl27  1  0.302  0.839  0.652  1.0
  Cl  Cl28  1  0.753  0.551  0.935  1.0
  Cl  Cl29  1  0.866  0.886  0.270  1.0
  Cl  Cl30  1  0.753  0.935  0.551  1.0
  Cl  Cl31  1  0.380  0.592  0.592  1.0
  Cl  Cl32  1  0.830  0.494  0.682  1.0
  Cl  Cl33  1  0.134  0.114  0.730  1.0
  Cl  Cl34  1  0.865  0.077  0.077  1.0
  Cl  Cl35  1  0.170  0.506  0.318  1.0
[/CIF]
.