The compound described by MoAl3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 11-coordinate geometry to one Al(1), one Al(2), one Al(5), two equivalent Al(3), two equivalent Al(4), and four equivalent Al(6) atoms. In the second Mo site, Mo(2) is bonded to one Al(4), one Al(6), two equivalent Al(3), two equivalent Al(5), three equivalent Al(1), and three equivalent Al(2) atoms to form a mixture of distorted face and edge-sharing MoAl12 cuboctahedra. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 12-coordinate geometry to one Mo(1), three equivalent Mo(2), one Al(5), two equivalent Al(1), two equivalent Al(4), and three equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to one Mo(1), three equivalent Mo(2), one Al(5), two equivalent Al(2), two equivalent Al(6), and three equivalent Al(3) atoms. In the third Al site, Al(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo(1), two equivalent Mo(2), three equivalent Al(1), and three equivalent Al(2) atoms. In the fourth Al site, Al(4) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Al(1), and four equivalent Al(5) atoms. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mo(1), two equivalent Mo(2), one Al(1), one Al(2), two equivalent Al(6), and four equivalent Al(4) atoms. In the sixth Al site, Al(6) is bonded in a 4-coordinate geometry to one Mo(2), four equivalent Mo(1), two equivalent Al(2), and two equivalent Al(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.583
_cell_length_b   8.340
_cell_length_c   8.376
_cell_angle_alpha   101.738
_cell_angle_beta   102.348
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   239.094
_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
  Al  Al0  1  0.126  0.656  0.253  1.0
  Al  Al1  1  0.125  0.146  0.250  1.0
  Al  Al2  1  0.625  0.397  0.250  1.0
  Al  Al3  1  0.749  0.696  0.497  1.0
  Al  Al4  1  0.503  0.596  0.006  1.0
  Al  Al5  1  0.750  0.206  0.500  1.0
  Al  Al6  1  0.372  0.756  0.744  1.0
  Al  Al7  1  0.003  0.854  0.006  1.0
  Al  Al8  1  0.498  0.092  0.995  1.0
  Al  Al9  1  0.250  0.955  0.500  1.0
  Al  Al10  1  0.377  0.260  0.755  1.0
  Al  Al11  1  0.872  0.498  0.744  1.0
  Mo  Mo12  1  0.011  0.355  0.022  1.0
  Mo  Mo13  1  0.633  0.904  0.266  1.0
  Mo  Mo14  1  0.242  0.448  0.484  1.0
  Mo  Mo15  1  0.864  0.997  0.728  1.0
[/CIF]
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The compound described by MoAl3 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 11-coordinate geometry to one Al(1), one Al(2), one Al(5), two equivalent Al(3), two equivalent Al(4), and four equivalent Al(6) atoms. In the second Mo site, Mo(2) is bonded to one Al(4), one Al(6), two equivalent Al(3), two equivalent Al(5), three equivalent Al(1), and three equivalent Al(2) atoms to form a mixture of distorted face and edge-sharing MoAl12 cuboctahedra. There are six inequivalent Al sites. In the first Al site, Al(1) is bonded in a 12-coordinate geometry to one Mo(1), three equivalent Mo(2), one Al(5), two equivalent Al(1), two equivalent Al(4), and three equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to one Mo(1), three equivalent Mo(2), one Al(5), two equivalent Al(2), two equivalent Al(6), and three equivalent Al(3) atoms. In the third Al site, Al(3) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo(1), two equivalent Mo(2), three equivalent Al(1), and three equivalent Al(2) atoms. In the fourth Al site, Al(4) is bonded in a 2-coordinate geometry to one Mo(2), two equivalent Mo(1), two equivalent Al(1), and four equivalent Al(5) atoms. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to one Mo(1), two equivalent Mo(2), one Al(1), one Al(2), two equivalent Al(6), and four equivalent Al(4) atoms. In the sixth Al site, Al(6) is bonded in a 4-coordinate geometry to one Mo(2), four equivalent Mo(1), two equivalent Al(2), and two equivalent Al(5) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al3Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.583
_cell_length_b   8.340
_cell_length_c   8.376
_cell_angle_alpha   101.738
_cell_angle_beta   102.348
_cell_angle_gamma   89.997
_symmetry_Int_Tables_number   1
_cell_volume   239.094
_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
  Al  Al0  1  0.126  0.656  0.253  1.0
  Al  Al1  1  0.125  0.146  0.250  1.0
  Al  Al2  1  0.625  0.397  0.250  1.0
  Al  Al3  1  0.749  0.696  0.497  1.0
  Al  Al4  1  0.503  0.596  0.006  1.0
  Al  Al5  1  0.750  0.206  0.500  1.0
  Al  Al6  1  0.372  0.756  0.744  1.0
  Al  Al7  1  0.003  0.854  0.006  1.0
  Al  Al8  1  0.498  0.092  0.995  1.0
  Al  Al9  1  0.250  0.955  0.500  1.0
  Al  Al10  1  0.377  0.260  0.755  1.0
  Al  Al11  1  0.872  0.498  0.744  1.0
  Mo  Mo12  1  0.011  0.355  0.022  1.0
  Mo  Mo13  1  0.633  0.904  0.266  1.0
  Mo  Mo14  1  0.242  0.448  0.484  1.0
  Mo  Mo15  1  0.864  0.997  0.728  1.0
[/CIF]
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