The material structure described by TbFe6Al6 crystallizes in the monoclinic C2/m space group. Tb(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Tb(1), two equivalent Fe(1), two equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Al6Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Tb(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Al6Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Tb(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Al6Fe4 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Tb(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to one Tb(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Tb(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb(AlFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.566
_cell_length_b   6.583
_cell_length_c   6.583
_cell_angle_alpha   135.667
_cell_angle_beta   98.324
_cell_angle_gamma   98.062
_symmetry_Int_Tables_number   1
_cell_volume   184.137
_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
  Tb  Tb0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.347  0.347  1.000  1.0
  Al  Al2  1  0.653  0.653  0.000  1.0
  Al  Al3  1  0.661  1.000  0.662  1.0
  Al  Al4  1  0.339  0.000  0.338  1.0
  Al  Al5  1  0.803  0.303  0.500  1.0
  Al  Al6  1  0.197  0.697  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.000  0.500  0.000  1.0
  Fe  Fe11  1  0.239  0.500  0.739  1.0
  Fe  Fe12  1  0.761  0.500  0.261  1.0
[/CIF]
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The material structure described by TbFe6Al6 crystallizes in the monoclinic C2/m space group. Tb(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), four equivalent Fe(2), four equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and four equivalent Al(3) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent Tb(1), two equivalent Fe(1), two equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Al6Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Tb(1), two equivalent Fe(2), two equivalent Fe(3), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Al6Fe4 cuboctahedra. In the third Fe site, Fe(3) is bonded to two equivalent Tb(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms to form a mixture of distorted edge, face, and corner-sharing FeTb2Al6Fe4 cuboctahedra. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a 10-coordinate geometry to one Tb(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), one Al(1), and two equivalent Al(3) atoms. In the second Al site, Al(2) is bonded in a 7-coordinate geometry to one Tb(1), two equivalent Fe(1), two equivalent Fe(2), and two equivalent Fe(3) atoms. In the third Al site, Al(3) is bonded in a 8-coordinate geometry to two equivalent Tb(1), two equivalent Fe(1), two equivalent Fe(2), two equivalent Fe(3), and two equivalent Al(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Tb(AlFe)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.566
_cell_length_b   6.583
_cell_length_c   6.583
_cell_angle_alpha   135.667
_cell_angle_beta   98.324
_cell_angle_gamma   98.062
_symmetry_Int_Tables_number   1
_cell_volume   184.137
_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
  Tb  Tb0  1  0.000  0.000  0.000  1.0
  Al  Al1  1  0.347  0.347  1.000  1.0
  Al  Al2  1  0.653  0.653  0.000  1.0
  Al  Al3  1  0.661  1.000  0.662  1.0
  Al  Al4  1  0.339  0.000  0.338  1.0
  Al  Al5  1  0.803  0.303  0.500  1.0
  Al  Al6  1  0.197  0.697  0.500  1.0
  Fe  Fe7  1  0.500  0.000  0.000  1.0
  Fe  Fe8  1  0.500  0.500  0.500  1.0
  Fe  Fe9  1  0.000  0.000  0.500  1.0
  Fe  Fe10  1  0.000  0.500  0.000  1.0
  Fe  Fe11  1  0.239  0.500  0.739  1.0
  Fe  Fe12  1  0.761  0.500  0.261  1.0
[/CIF]
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