The compound described by MoF5 is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MoF5 clusters. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Mo site, Mo(2) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Mo(2) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Mo(2) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Mo(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Mo(1) and one Mo(2) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one Mo(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Mo(1) atom. is represented by the CIF card [CIF]
data_MoF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.506
_cell_length_b   8.506
_cell_length_c   5.052
_cell_angle_alpha   86.304
_cell_angle_beta   86.304
_cell_angle_gamma   112.063
_symmetry_Int_Tables_number   1
_cell_volume   336.520
_cell_formula_units_Z   4
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  0.793  0.207  0.000  1.0
  Mo  Mo1  1  0.207  0.793  0.000  1.0
  Mo  Mo2  1  0.740  0.740  0.742  1.0
  Mo  Mo3  1  0.260  0.260  0.258  1.0
  F  F4  1  0.867  0.867  0.443  1.0
  F  F5  1  0.133  0.133  0.557  1.0
  F  F6  1  0.663  0.663  0.089  1.0
  F  F7  1  0.337  0.337  0.911  1.0
  F  F8  1  0.532  0.722  0.633  1.0
  F  F9  1  0.278  0.468  0.367  1.0
  F  F10  1  0.468  0.278  0.367  1.0
  F  F11  1  0.722  0.532  0.633  1.0
  F  F12  1  0.770  0.975  0.870  1.0
  F  F13  1  0.025  0.230  0.130  1.0
  F  F14  1  0.230  0.025  0.130  1.0
  F  F15  1  0.975  0.770  0.870  1.0
  F  F16  1  0.918  0.293  0.681  1.0
  F  F17  1  0.707  0.082  0.319  1.0
  F  F18  1  0.082  0.707  0.319  1.0
  F  F19  1  0.293  0.918  0.681  1.0
  F  F20  1  0.585  0.178  0.881  1.0
  F  F21  1  0.822  0.415  0.119  1.0
  F  F22  1  0.415  0.822  0.119  1.0
  F  F23  1  0.178  0.585  0.881  1.0
[/CIF]
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The compound described by MoF5 is Indium-like structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MoF5 clusters. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Mo site, Mo(2) is bonded to one F(1), one F(2), two equivalent F(3), and two equivalent F(4) atoms to form corner-sharing MoF6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are six inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Mo(2) atom. In the second F site, F(2) is bonded in a single-bond geometry to one Mo(2) atom. In the third F site, F(3) is bonded in a single-bond geometry to one Mo(2) atom. In the fourth F site, F(4) is bonded in a linear geometry to one Mo(1) and one Mo(2) atom. In the fifth F site, F(5) is bonded in a single-bond geometry to one Mo(1) atom. In the sixth F site, F(6) is bonded in a single-bond geometry to one Mo(1) atom. is represented by the CIF card [CIF]
data_MoF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.506
_cell_length_b   8.506
_cell_length_c   5.052
_cell_angle_alpha   86.304
_cell_angle_beta   86.304
_cell_angle_gamma   112.063
_symmetry_Int_Tables_number   1
_cell_volume   336.520
_cell_formula_units_Z   4
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  0.793  0.207  0.000  1.0
  Mo  Mo1  1  0.207  0.793  0.000  1.0
  Mo  Mo2  1  0.740  0.740  0.742  1.0
  Mo  Mo3  1  0.260  0.260  0.258  1.0
  F  F4  1  0.867  0.867  0.443  1.0
  F  F5  1  0.133  0.133  0.557  1.0
  F  F6  1  0.663  0.663  0.089  1.0
  F  F7  1  0.337  0.337  0.911  1.0
  F  F8  1  0.532  0.722  0.633  1.0
  F  F9  1  0.278  0.468  0.367  1.0
  F  F10  1  0.468  0.278  0.367  1.0
  F  F11  1  0.722  0.532  0.633  1.0
  F  F12  1  0.770  0.975  0.870  1.0
  F  F13  1  0.025  0.230  0.130  1.0
  F  F14  1  0.230  0.025  0.130  1.0
  F  F15  1  0.975  0.770  0.870  1.0
  F  F16  1  0.918  0.293  0.681  1.0
  F  F17  1  0.707  0.082  0.319  1.0
  F  F18  1  0.082  0.707  0.319  1.0
  F  F19  1  0.293  0.918  0.681  1.0
  F  F20  1  0.585  0.178  0.881  1.0
  F  F21  1  0.822  0.415  0.119  1.0
  F  F22  1  0.415  0.822  0.119  1.0
  F  F23  1  0.178  0.585  0.881  1.0
[/CIF]
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