The material described by Mo3Al2 crystallizes in the monoclinic P2_1/c space group. There are six inequivalent Mo sites. In the first Mo site, Mo(5) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), two equivalent Al(2), and two equivalent Al(4) atoms. In the second Mo site, Mo(6) is bonded in a 4-coordinate geometry to one Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the third Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent Al(1), two equivalent Al(3), and two equivalent Al(4) atoms. In the fourth Mo site, Mo(2) is bonded in a 4-coordinate geometry to one Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the fifth Mo site, Mo(3) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), one Al(4), and two equivalent Al(2) atoms. In the sixth Mo site, Mo(4) is bonded in a 5-coordinate geometry to one Al(2), one Al(3), two equivalent Al(1), and two equivalent Al(4) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 11-coordinate geometry to one Mo(2), one Mo(3), one Mo(5), one Mo(6), two equivalent Mo(1), two equivalent Mo(4), one Al(1), one Al(2), and one Al(3) atom. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to one Mo(4), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(5), two equivalent Mo(6), and one Al(1) atom. In the third Al site, Al(3) is bonded in a 11-coordinate geometry to one Mo(3), one Mo(4), one Mo(5), two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(6), one Al(1), and one Al(4) atom. In the fourth Al site, Al(4) is bonded in a 9-coordinate geometry to one Mo(3), two equivalent Mo(1), two equivalent Mo(4), two equivalent Mo(5), one Al(3), and one Al(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al2Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.060
_cell_length_b   8.500
_cell_length_c   9.309
_cell_angle_alpha   90.000
_cell_angle_beta   116.103
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   643.711
_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
  Al  Al0  1  0.904  0.562  0.351  1.0
  Al  Al1  1  0.596  0.062  0.649  1.0
  Al  Al2  1  0.096  0.438  0.649  1.0
  Al  Al3  1  0.404  0.938  0.351  1.0
  Al  Al4  1  0.837  0.130  0.925  1.0
  Al  Al5  1  0.663  0.630  0.075  1.0
  Al  Al6  1  0.163  0.870  0.075  1.0
  Al  Al7  1  0.337  0.370  0.925  1.0
  Al  Al8  1  0.629  0.101  0.262  1.0
  Al  Al9  1  0.871  0.601  0.738  1.0
  Al  Al10  1  0.371  0.899  0.738  1.0
  Al  Al11  1  0.129  0.399  0.262  1.0
  Al  Al12  1  0.643  0.491  0.489  1.0
  Al  Al13  1  0.857  0.991  0.511  1.0
  Al  Al14  1  0.357  0.509  0.511  1.0
  Al  Al15  1  0.143  0.009  0.489  1.0
  Mo  Mo16  1  0.442  0.257  0.404  1.0
  Mo  Mo17  1  0.058  0.757  0.596  1.0
  Mo  Mo18  1  0.558  0.743  0.596  1.0
  Mo  Mo19  1  0.942  0.243  0.404  1.0
  Mo  Mo20  1  0.804  0.337  0.107  1.0
  Mo  Mo21  1  0.696  0.837  0.893  1.0
  Mo  Mo22  1  0.196  0.663  0.893  1.0
  Mo  Mo23  1  0.304  0.163  0.107  1.0
  Mo  Mo24  1  0.582  0.404  0.212  1.0
  Mo  Mo25  1  0.918  0.904  0.788  1.0
  Mo  Mo26  1  0.418  0.596  0.788  1.0
  Mo  Mo27  1  0.082  0.096  0.212  1.0
  Mo  Mo28  1  0.658  0.753  0.346  1.0
  Mo  Mo29  1  0.842  0.253  0.654  1.0
  Mo  Mo30  1  0.342  0.247  0.654  1.0
  Mo  Mo31  1  0.158  0.747  0.346  1.0
  Mo  Mo32  1  0.853  0.903  0.230  1.0
  Mo  Mo33  1  0.647  0.403  0.770  1.0
  Mo  Mo34  1  0.147  0.097  0.770  1.0
  Mo  Mo35  1  0.353  0.597  0.230  1.0
  Mo  Mo36  1  0.456  0.863  0.058  1.0
  Mo  Mo37  1  0.044  0.363  0.942  1.0
  Mo  Mo38  1  0.544  0.137  0.942  1.0
  Mo  Mo39  1  0.956  0.637  0.058  1.0
[/CIF]
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The material described by Mo3Al2 crystallizes in the monoclinic P2_1/c space group. There are six inequivalent Mo sites. In the first Mo site, Mo(5) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), two equivalent Al(2), and two equivalent Al(4) atoms. In the second Mo site, Mo(6) is bonded in a 4-coordinate geometry to one Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the third Mo site, Mo(1) is bonded in a 6-coordinate geometry to two equivalent Al(1), two equivalent Al(3), and two equivalent Al(4) atoms. In the fourth Mo site, Mo(2) is bonded in a 4-coordinate geometry to one Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the fifth Mo site, Mo(3) is bonded in a 4-coordinate geometry to one Al(1), one Al(3), one Al(4), and two equivalent Al(2) atoms. In the sixth Mo site, Mo(4) is bonded in a 5-coordinate geometry to one Al(2), one Al(3), two equivalent Al(1), and two equivalent Al(4) atoms. There are four inequivalent Al sites. In the first Al site, Al(1) is bonded in a 11-coordinate geometry to one Mo(2), one Mo(3), one Mo(5), one Mo(6), two equivalent Mo(1), two equivalent Mo(4), one Al(1), one Al(2), and one Al(3) atom. In the second Al site, Al(2) is bonded in a 10-coordinate geometry to one Mo(4), two equivalent Mo(2), two equivalent Mo(3), two equivalent Mo(5), two equivalent Mo(6), and one Al(1) atom. In the third Al site, Al(3) is bonded in a 11-coordinate geometry to one Mo(3), one Mo(4), one Mo(5), two equivalent Mo(1), two equivalent Mo(2), two equivalent Mo(6), one Al(1), and one Al(4) atom. In the fourth Al site, Al(4) is bonded in a 9-coordinate geometry to one Mo(3), two equivalent Mo(1), two equivalent Mo(4), two equivalent Mo(5), one Al(3), and one Al(4) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Al2Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.060
_cell_length_b   8.500
_cell_length_c   9.309
_cell_angle_alpha   90.000
_cell_angle_beta   116.103
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   643.711
_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
  Al  Al0  1  0.904  0.562  0.351  1.0
  Al  Al1  1  0.596  0.062  0.649  1.0
  Al  Al2  1  0.096  0.438  0.649  1.0
  Al  Al3  1  0.404  0.938  0.351  1.0
  Al  Al4  1  0.837  0.130  0.925  1.0
  Al  Al5  1  0.663  0.630  0.075  1.0
  Al  Al6  1  0.163  0.870  0.075  1.0
  Al  Al7  1  0.337  0.370  0.925  1.0
  Al  Al8  1  0.629  0.101  0.262  1.0
  Al  Al9  1  0.871  0.601  0.738  1.0
  Al  Al10  1  0.371  0.899  0.738  1.0
  Al  Al11  1  0.129  0.399  0.262  1.0
  Al  Al12  1  0.643  0.491  0.489  1.0
  Al  Al13  1  0.857  0.991  0.511  1.0
  Al  Al14  1  0.357  0.509  0.511  1.0
  Al  Al15  1  0.143  0.009  0.489  1.0
  Mo  Mo16  1  0.442  0.257  0.404  1.0
  Mo  Mo17  1  0.058  0.757  0.596  1.0
  Mo  Mo18  1  0.558  0.743  0.596  1.0
  Mo  Mo19  1  0.942  0.243  0.404  1.0
  Mo  Mo20  1  0.804  0.337  0.107  1.0
  Mo  Mo21  1  0.696  0.837  0.893  1.0
  Mo  Mo22  1  0.196  0.663  0.893  1.0
  Mo  Mo23  1  0.304  0.163  0.107  1.0
  Mo  Mo24  1  0.582  0.404  0.212  1.0
  Mo  Mo25  1  0.918  0.904  0.788  1.0
  Mo  Mo26  1  0.418  0.596  0.788  1.0
  Mo  Mo27  1  0.082  0.096  0.212  1.0
  Mo  Mo28  1  0.658  0.753  0.346  1.0
  Mo  Mo29  1  0.842  0.253  0.654  1.0
  Mo  Mo30  1  0.342  0.247  0.654  1.0
  Mo  Mo31  1  0.158  0.747  0.346  1.0
  Mo  Mo32  1  0.853  0.903  0.230  1.0
  Mo  Mo33  1  0.647  0.403  0.770  1.0
  Mo  Mo34  1  0.147  0.097  0.770  1.0
  Mo  Mo35  1  0.353  0.597  0.230  1.0
  Mo  Mo36  1  0.456  0.863  0.058  1.0
  Mo  Mo37  1  0.044  0.363  0.942  1.0
  Mo  Mo38  1  0.544  0.137  0.942  1.0
  Mo  Mo39  1  0.956  0.637  0.058  1.0
[/CIF]
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