The compound described by ZrMo4Al crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 13-coordinate geometry to three equivalent Mo(2), nine equivalent Mo(3), and one Al(1) atom. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to six equivalent Mo(3) and six equivalent Al(1) atoms to form MoAl6Mo6 cuboctahedra that share corners with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(1)Al6Mo6 cuboctahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with eighteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to six equivalent Zr(1) and six equivalent Mo(3) atoms to form MoZr6Mo6 cuboctahedra that share corners with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with two equivalent Mo(1)Al6Mo6 cuboctahedra, and faces with eighteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to three equivalent Zr(1), one Mo(1), one Mo(2), four equivalent Mo(3), and three equivalent Al(1) atoms to form MoZr3Al3Mo6 cuboctahedra that share corners with two equivalent Mo(1)Al6Mo6 cuboctahedra, corners with two equivalent Mo(2)Zr6Mo6 cuboctahedra, corners with fourteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, faces with three equivalent Mo(1)Al6Mo6 cuboctahedra, faces with three equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. Al(1) is bonded in a 13-coordinate geometry to one Zr(1), three equivalent Mo(1), and nine equivalent Mo(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.386
_cell_length_b   5.386
_cell_length_c   8.437
_cell_angle_alpha   90.000
_cell_angle_beta   89.996
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   211.936
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.667  0.667  0.061  1.0
  Zr  Zr1  1  0.333  0.333  0.939  1.0
  Al  Al2  1  0.333  0.333  0.568  1.0
  Al  Al3  1  0.667  0.667  0.432  1.0
  Mo  Mo4  1  0.000  0.000  0.500  1.0
  Mo  Mo5  1  0.000  0.000  0.000  1.0
  Mo  Mo6  1  0.828  0.344  0.741  1.0
  Mo  Mo7  1  0.344  0.828  0.741  1.0
  Mo  Mo8  1  0.828  0.828  0.741  1.0
  Mo  Mo9  1  0.172  0.656  0.259  1.0
  Mo  Mo10  1  0.656  0.172  0.259  1.0
  Mo  Mo11  1  0.172  0.172  0.259  1.0
[/CIF]
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The compound described by ZrMo4Al crystallizes in the trigonal P-3m1 space group. Zr(1) is bonded in a 13-coordinate geometry to three equivalent Mo(2), nine equivalent Mo(3), and one Al(1) atom. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to six equivalent Mo(3) and six equivalent Al(1) atoms to form MoAl6Mo6 cuboctahedra that share corners with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(1)Al6Mo6 cuboctahedra, faces with two equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with eighteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. In the second Mo site, Mo(2) is bonded to six equivalent Zr(1) and six equivalent Mo(3) atoms to form MoZr6Mo6 cuboctahedra that share corners with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(2)Zr6Mo6 cuboctahedra, faces with two equivalent Mo(1)Al6Mo6 cuboctahedra, and faces with eighteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. In the third Mo site, Mo(3) is bonded to three equivalent Zr(1), one Mo(1), one Mo(2), four equivalent Mo(3), and three equivalent Al(1) atoms to form MoZr3Al3Mo6 cuboctahedra that share corners with two equivalent Mo(1)Al6Mo6 cuboctahedra, corners with two equivalent Mo(2)Zr6Mo6 cuboctahedra, corners with fourteen equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, edges with six equivalent Mo(3)Zr3Al3Mo6 cuboctahedra, faces with three equivalent Mo(1)Al6Mo6 cuboctahedra, faces with three equivalent Mo(2)Zr6Mo6 cuboctahedra, and faces with twelve equivalent Mo(3)Zr3Al3Mo6 cuboctahedra. Al(1) is bonded in a 13-coordinate geometry to one Zr(1), three equivalent Mo(1), and nine equivalent Mo(3) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrAlMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.386
_cell_length_b   5.386
_cell_length_c   8.437
_cell_angle_alpha   90.000
_cell_angle_beta   89.996
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   211.936
_cell_formula_units_Z   2
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
  Zr  Zr0  1  0.667  0.667  0.061  1.0
  Zr  Zr1  1  0.333  0.333  0.939  1.0
  Al  Al2  1  0.333  0.333  0.568  1.0
  Al  Al3  1  0.667  0.667  0.432  1.0
  Mo  Mo4  1  0.000  0.000  0.500  1.0
  Mo  Mo5  1  0.000  0.000  0.000  1.0
  Mo  Mo6  1  0.828  0.344  0.741  1.0
  Mo  Mo7  1  0.344  0.828  0.741  1.0
  Mo  Mo8  1  0.828  0.828  0.741  1.0
  Mo  Mo9  1  0.172  0.656  0.259  1.0
  Mo  Mo10  1  0.656  0.172  0.259  1.0
  Mo  Mo11  1  0.172  0.172  0.259  1.0
[/CIF]
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