The crystal structure described by MoCl5 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoCl5 clusters. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Cl(1), one Cl(10), one Cl(2), one Cl(3), one Cl(8), and one Cl(9) atom to form edge-sharing MoCl6 octahedra. In the second Mo site, Mo(2) is bonded to one Cl(3), one Cl(4), one Cl(5), one Cl(6), one Cl(7), and one Cl(8) atom to form edge-sharing MoCl6 octahedra. There are ten inequivalent Cl sites. In the first Cl site, Cl(7) is bonded in a single-bond geometry to one Mo(2) atom. In the second Cl site, Cl(8) is bonded in a water-like geometry to one Mo(1) and one Mo(2) atom. In the third Cl site, Cl(1) is bonded in a single-bond geometry to one Mo(1) atom. In the fourth Cl site, Cl(9) is bonded in a single-bond geometry to one Mo(1) atom. In the fifth Cl site, Cl(2) is bonded in a single-bond geometry to one Mo(1) atom. In the sixth Cl site, Cl(10) is bonded in a single-bond geometry to one Mo(1) atom. In the seventh Cl site, Cl(3) is bonded in a water-like geometry to one Mo(1) and one Mo(2) atom. In the eighth Cl site, Cl(4) is bonded in a single-bond geometry to one Mo(2) atom. In the ninth Cl site, Cl(5) is bonded in a single-bond geometry to one Mo(2) atom. In the tenth Cl site, Cl(6) is bonded in a single-bond geometry to one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.400
_cell_length_b   11.692
_cell_length_c   12.201
_cell_angle_alpha   89.991
_cell_angle_beta   109.059
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1267.390
_cell_formula_units_Z   8
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  0.310  0.377  0.793  1.0
  Mo  Mo1  1  0.690  0.877  0.707  1.0
  Mo  Mo2  1  0.690  0.623  0.207  1.0
  Mo  Mo3  1  0.310  0.123  0.293  1.0
  Mo  Mo4  1  0.880  0.373  0.684  1.0
  Mo  Mo5  1  0.120  0.873  0.816  1.0
  Mo  Mo6  1  0.120  0.627  0.316  1.0
  Mo  Mo7  1  0.880  0.127  0.184  1.0
  Cl  Cl8  1  0.483  0.263  0.917  1.0
  Cl  Cl9  1  0.517  0.763  0.583  1.0
  Cl  Cl10  1  0.517  0.737  0.083  1.0
  Cl  Cl11  1  0.483  0.237  0.417  1.0
  Cl  Cl12  1  0.479  0.495  0.757  1.0
  Cl  Cl13  1  0.521  0.995  0.743  1.0
  Cl  Cl14  1  0.521  0.505  0.243  1.0
  Cl  Cl15  1  0.479  0.005  0.257  1.0
  Cl  Cl16  1  0.094  0.011  0.158  1.0
  Cl  Cl17  1  0.907  0.511  0.342  1.0
  Cl  Cl18  1  0.906  0.989  0.842  1.0
  Cl  Cl19  1  0.093  0.489  0.658  1.0
  Cl  Cl20  1  0.908  0.240  0.042  1.0
  Cl  Cl21  1  0.092  0.740  0.458  1.0
  Cl  Cl22  1  0.092  0.760  0.958  1.0
  Cl  Cl23  1  0.908  0.260  0.542  1.0
  Cl  Cl24  1  0.906  0.015  0.341  1.0
  Cl  Cl25  1  0.094  0.515  0.159  1.0
  Cl  Cl26  1  0.094  0.985  0.659  1.0
  Cl  Cl27  1  0.906  0.485  0.841  1.0
  Cl  Cl28  1  0.707  0.012  0.063  1.0
  Cl  Cl29  1  0.293  0.512  0.437  1.0
  Cl  Cl30  1  0.293  0.988  0.937  1.0
  Cl  Cl31  1  0.707  0.488  0.563  1.0
  Cl  Cl32  1  0.710  0.244  0.220  1.0
  Cl  Cl33  1  0.291  0.744  0.280  1.0
  Cl  Cl34  1  0.290  0.756  0.780  1.0
  Cl  Cl35  1  0.709  0.256  0.720  1.0
  Cl  Cl36  1  0.097  0.240  0.319  1.0
  Cl  Cl37  1  0.903  0.740  0.181  1.0
  Cl  Cl38  1  0.903  0.760  0.681  1.0
  Cl  Cl39  1  0.097  0.260  0.819  1.0
  Cl  Cl40  1  0.286  0.237  0.138  1.0
  Cl  Cl41  1  0.714  0.737  0.362  1.0
  Cl  Cl42  1  0.714  0.763  0.862  1.0
  Cl  Cl43  1  0.286  0.263  0.638  1.0
  Cl  Cl44  1  0.280  0.011  0.435  1.0
  Cl  Cl45  1  0.720  0.511  0.065  1.0
  Cl  Cl46  1  0.720  0.989  0.565  1.0
  Cl  Cl47  1  0.280  0.489  0.935  1.0
[/CIF]
.
The crystal structure described by MoCl5 is Indium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoCl5 clusters. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Cl(1), one Cl(10), one Cl(2), one Cl(3), one Cl(8), and one Cl(9) atom to form edge-sharing MoCl6 octahedra. In the second Mo site, Mo(2) is bonded to one Cl(3), one Cl(4), one Cl(5), one Cl(6), one Cl(7), and one Cl(8) atom to form edge-sharing MoCl6 octahedra. There are ten inequivalent Cl sites. In the first Cl site, Cl(7) is bonded in a single-bond geometry to one Mo(2) atom. In the second Cl site, Cl(8) is bonded in a water-like geometry to one Mo(1) and one Mo(2) atom. In the third Cl site, Cl(1) is bonded in a single-bond geometry to one Mo(1) atom. In the fourth Cl site, Cl(9) is bonded in a single-bond geometry to one Mo(1) atom. In the fifth Cl site, Cl(2) is bonded in a single-bond geometry to one Mo(1) atom. In the sixth Cl site, Cl(10) is bonded in a single-bond geometry to one Mo(1) atom. In the seventh Cl site, Cl(3) is bonded in a water-like geometry to one Mo(1) and one Mo(2) atom. In the eighth Cl site, Cl(4) is bonded in a single-bond geometry to one Mo(2) atom. In the ninth Cl site, Cl(5) is bonded in a single-bond geometry to one Mo(2) atom. In the tenth Cl site, Cl(6) is bonded in a single-bond geometry to one Mo(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MoCl5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.400
_cell_length_b   11.692
_cell_length_c   12.201
_cell_angle_alpha   89.991
_cell_angle_beta   109.059
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1267.390
_cell_formula_units_Z   8
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  0.310  0.377  0.793  1.0
  Mo  Mo1  1  0.690  0.877  0.707  1.0
  Mo  Mo2  1  0.690  0.623  0.207  1.0
  Mo  Mo3  1  0.310  0.123  0.293  1.0
  Mo  Mo4  1  0.880  0.373  0.684  1.0
  Mo  Mo5  1  0.120  0.873  0.816  1.0
  Mo  Mo6  1  0.120  0.627  0.316  1.0
  Mo  Mo7  1  0.880  0.127  0.184  1.0
  Cl  Cl8  1  0.483  0.263  0.917  1.0
  Cl  Cl9  1  0.517  0.763  0.583  1.0
  Cl  Cl10  1  0.517  0.737  0.083  1.0
  Cl  Cl11  1  0.483  0.237  0.417  1.0
  Cl  Cl12  1  0.479  0.495  0.757  1.0
  Cl  Cl13  1  0.521  0.995  0.743  1.0
  Cl  Cl14  1  0.521  0.505  0.243  1.0
  Cl  Cl15  1  0.479  0.005  0.257  1.0
  Cl  Cl16  1  0.094  0.011  0.158  1.0
  Cl  Cl17  1  0.907  0.511  0.342  1.0
  Cl  Cl18  1  0.906  0.989  0.842  1.0
  Cl  Cl19  1  0.093  0.489  0.658  1.0
  Cl  Cl20  1  0.908  0.240  0.042  1.0
  Cl  Cl21  1  0.092  0.740  0.458  1.0
  Cl  Cl22  1  0.092  0.760  0.958  1.0
  Cl  Cl23  1  0.908  0.260  0.542  1.0
  Cl  Cl24  1  0.906  0.015  0.341  1.0
  Cl  Cl25  1  0.094  0.515  0.159  1.0
  Cl  Cl26  1  0.094  0.985  0.659  1.0
  Cl  Cl27  1  0.906  0.485  0.841  1.0
  Cl  Cl28  1  0.707  0.012  0.063  1.0
  Cl  Cl29  1  0.293  0.512  0.437  1.0
  Cl  Cl30  1  0.293  0.988  0.937  1.0
  Cl  Cl31  1  0.707  0.488  0.563  1.0
  Cl  Cl32  1  0.710  0.244  0.220  1.0
  Cl  Cl33  1  0.291  0.744  0.280  1.0
  Cl  Cl34  1  0.290  0.756  0.780  1.0
  Cl  Cl35  1  0.709  0.256  0.720  1.0
  Cl  Cl36  1  0.097  0.240  0.319  1.0
  Cl  Cl37  1  0.903  0.740  0.181  1.0
  Cl  Cl38  1  0.903  0.760  0.681  1.0
  Cl  Cl39  1  0.097  0.260  0.819  1.0
  Cl  Cl40  1  0.286  0.237  0.138  1.0
  Cl  Cl41  1  0.714  0.737  0.362  1.0
  Cl  Cl42  1  0.714  0.763  0.862  1.0
  Cl  Cl43  1  0.286  0.263  0.638  1.0
  Cl  Cl44  1  0.280  0.011  0.435  1.0
  Cl  Cl45  1  0.720  0.511  0.065  1.0
  Cl  Cl46  1  0.720  0.989  0.565  1.0
  Cl  Cl47  1  0.280  0.489  0.935  1.0
[/CIF]
.