The compound described by Mo2CuAl5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form MoAl12 cuboctahedra that share corners with four equivalent Mo(1)Al12 cuboctahedra, corners with eight equivalent Cu(1)Al8Mo4 cuboctahedra, edges with eight equivalent Mo(2)Al8Cu4 cuboctahedra, edges with sixteen equivalent Al(1)Al6Cu2Mo4 cuboctahedra, faces with two equivalent Cu(1)Al8Mo4 cuboctahedra, faces with four equivalent Mo(1)Al12 cuboctahedra, and faces with eight equivalent Al(1)Al6Cu2Mo4 cuboctahedra. In the second Mo site, Mo(2) is bonded to four equivalent Cu(1) and eight equivalent Al(1) atoms to form MoAl8Cu4 cuboctahedra that share corners with four equivalent Mo(2)Al8Cu4 cuboctahedra, edges with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Al6Cu2Mo4 cuboctahedra, faces with four equivalent Mo(2)Al8Cu4 cuboctahedra, faces with four equivalent Cu(1)Al8Mo4 cuboctahedra, and faces with eight equivalent Al(1)Al6Cu2Mo4 cuboctahedra. Cu(1) is bonded to four equivalent Mo(2) and eight equivalent Al(1) atoms to form CuAl8Mo4 cuboctahedra that share corners with four equivalent Cu(1)Al8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Al6Cu2Mo4 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with four equivalent Mo(2)Al8Cu4 cuboctahedra, faces with four equivalent Cu(1)Al8Mo4 cuboctahedra, and faces with eight equivalent Al(1)Al6Cu2Mo4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Mo(1), two equivalent Mo(2), two equivalent Cu(1), two equivalent Al(2), and four equivalent Al(1) atoms to form distorted AlAl6Cu2Mo4 cuboctahedra that share corners with twelve equivalent Al(1)Al6Cu2Mo4 cuboctahedra, edges with four equivalent Mo(1)Al12 cuboctahedra, edges with four equivalent Mo(2)Al8Cu4 cuboctahedra, edges with four equivalent Cu(1)Al8Mo4 cuboctahedra, edges with eight equivalent Al(1)Al6Cu2Mo4 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with two equivalent Mo(2)Al8Cu4 cuboctahedra, faces with two equivalent Cu(1)Al8Mo4 cuboctahedra, and faces with ten equivalent Al(1)Al6Cu2Mo4 cuboctahedra. In the second Al site, Al(2) is bonded in a square co-planar geometry to four equivalent Mo(1) and eight equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Al5CuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.770
_cell_length_b   3.770
_cell_length_c   8.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.436
_cell_formula_units_Z   1
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  0.000  0.500  0.262  1.0
  Al  Al1  1  0.500  0.000  0.738  1.0
  Al  Al2  1  0.500  0.000  0.262  1.0
  Al  Al3  1  0.000  0.500  0.738  1.0
  Al  Al4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Mo  Mo6  1  0.000  0.000  0.000  1.0
  Mo  Mo7  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by Mo2CuAl5 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to four equivalent Al(2) and eight equivalent Al(1) atoms to form MoAl12 cuboctahedra that share corners with four equivalent Mo(1)Al12 cuboctahedra, corners with eight equivalent Cu(1)Al8Mo4 cuboctahedra, edges with eight equivalent Mo(2)Al8Cu4 cuboctahedra, edges with sixteen equivalent Al(1)Al6Cu2Mo4 cuboctahedra, faces with two equivalent Cu(1)Al8Mo4 cuboctahedra, faces with four equivalent Mo(1)Al12 cuboctahedra, and faces with eight equivalent Al(1)Al6Cu2Mo4 cuboctahedra. In the second Mo site, Mo(2) is bonded to four equivalent Cu(1) and eight equivalent Al(1) atoms to form MoAl8Cu4 cuboctahedra that share corners with four equivalent Mo(2)Al8Cu4 cuboctahedra, edges with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Al6Cu2Mo4 cuboctahedra, faces with four equivalent Mo(2)Al8Cu4 cuboctahedra, faces with four equivalent Cu(1)Al8Mo4 cuboctahedra, and faces with eight equivalent Al(1)Al6Cu2Mo4 cuboctahedra. Cu(1) is bonded to four equivalent Mo(2) and eight equivalent Al(1) atoms to form CuAl8Mo4 cuboctahedra that share corners with four equivalent Cu(1)Al8Mo4 cuboctahedra, corners with eight equivalent Mo(1)Al12 cuboctahedra, edges with sixteen equivalent Al(1)Al6Cu2Mo4 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with four equivalent Mo(2)Al8Cu4 cuboctahedra, faces with four equivalent Cu(1)Al8Mo4 cuboctahedra, and faces with eight equivalent Al(1)Al6Cu2Mo4 cuboctahedra. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent Mo(1), two equivalent Mo(2), two equivalent Cu(1), two equivalent Al(2), and four equivalent Al(1) atoms to form distorted AlAl6Cu2Mo4 cuboctahedra that share corners with twelve equivalent Al(1)Al6Cu2Mo4 cuboctahedra, edges with four equivalent Mo(1)Al12 cuboctahedra, edges with four equivalent Mo(2)Al8Cu4 cuboctahedra, edges with four equivalent Cu(1)Al8Mo4 cuboctahedra, edges with eight equivalent Al(1)Al6Cu2Mo4 cuboctahedra, faces with two equivalent Mo(1)Al12 cuboctahedra, faces with two equivalent Mo(2)Al8Cu4 cuboctahedra, faces with two equivalent Cu(1)Al8Mo4 cuboctahedra, and faces with ten equivalent Al(1)Al6Cu2Mo4 cuboctahedra. In the second Al site, Al(2) is bonded in a square co-planar geometry to four equivalent Mo(1) and eight equivalent Al(1) atoms. is represented by the CIF file [CIF]
data_Al5CuMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.770
_cell_length_b   3.770
_cell_length_c   8.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   117.436
_cell_formula_units_Z   1
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  0.000  0.500  0.262  1.0
  Al  Al1  1  0.500  0.000  0.738  1.0
  Al  Al2  1  0.500  0.000  0.262  1.0
  Al  Al3  1  0.000  0.500  0.738  1.0
  Al  Al4  1  0.500  0.500  0.000  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Mo  Mo6  1  0.000  0.000  0.000  1.0
  Mo  Mo7  1  0.500  0.500  0.500  1.0
[/CIF]
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