The material described by ThMn4Al8 crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to eight equivalent Mn(1), four equivalent Al(1), and eight equivalent Al(2) atoms to form a mixture of distorted face and corner-sharing ThMn8Al12 cuboctahedra. Mn(1) is bonded in a 10-coordinate geometry to two equivalent Th(1), two equivalent Mn(1), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Th(1), four equivalent Mn(1), one Al(1), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Th(1), four equivalent Mn(1), two equivalent Al(2), and four equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th(MnAl2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.957
_cell_length_b   6.757
_cell_length_c   6.757
_cell_angle_alpha   82.269
_cell_angle_beta   68.483
_cell_angle_gamma   68.483
_symmetry_Int_Tables_number   1
_cell_volume   195.864
_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
  Th  Th0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Al  Al5  1  0.000  0.345  0.655  1.0
  Al  Al6  1  0.000  0.655  0.345  1.0
  Al  Al7  1  0.655  0.345  0.345  1.0
  Al  Al8  1  0.345  0.655  0.655  1.0
  Al  Al9  1  0.500  0.777  0.223  1.0
  Al  Al10  1  0.500  0.223  0.777  1.0
  Al  Al11  1  0.723  0.777  0.777  1.0
  Al  Al12  1  0.277  0.223  0.223  1.0
[/CIF]
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The material described by ThMn4Al8 crystallizes in the tetragonal I4/mmm space group. Th(1) is bonded to eight equivalent Mn(1), four equivalent Al(1), and eight equivalent Al(2) atoms to form a mixture of distorted face and corner-sharing ThMn8Al12 cuboctahedra. Mn(1) is bonded in a 10-coordinate geometry to two equivalent Th(1), two equivalent Mn(1), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Th(1), four equivalent Mn(1), one Al(1), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 12-coordinate geometry to two equivalent Th(1), four equivalent Mn(1), two equivalent Al(2), and four equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Th(MnAl2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.957
_cell_length_b   6.757
_cell_length_c   6.757
_cell_angle_alpha   82.269
_cell_angle_beta   68.483
_cell_angle_gamma   68.483
_symmetry_Int_Tables_number   1
_cell_volume   195.864
_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
  Th  Th0  1  0.000  0.000  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.000  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Al  Al5  1  0.000  0.345  0.655  1.0
  Al  Al6  1  0.000  0.655  0.345  1.0
  Al  Al7  1  0.655  0.345  0.345  1.0
  Al  Al8  1  0.345  0.655  0.655  1.0
  Al  Al9  1  0.500  0.777  0.223  1.0
  Al  Al10  1  0.500  0.223  0.777  1.0
  Al  Al11  1  0.723  0.777  0.777  1.0
  Al  Al12  1  0.277  0.223  0.223  1.0
[/CIF]
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