The crystal structure described by ThFe2Al10 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), two equivalent Al(1), two equivalent Al(5), four equivalent Al(2), four equivalent Al(3), and four equivalent Al(4) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Th(1), two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(4), and two equivalent Al(5) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded to one Th(1), two equivalent Fe(1), one Al(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(4), and two equivalent Al(5) atoms to form a mixture of distorted face and corner-sharing AlThAl9Fe2 cuboctahedra. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to two equivalent Th(1), two equivalent Fe(1), two equivalent Al(1), two equivalent Al(3), two equivalent Al(4), and two equivalent Al(5) atoms. In the third Al site, Al(3) is bonded in a 12-coordinate geometry to two equivalent Th(1), two equivalent Fe(1), two equivalent Al(1), two equivalent Al(2), two equivalent Al(4), and two equivalent Al(5) atoms. In the fourth Al site, Al(4) is bonded in a 12-coordinate geometry to two equivalent Th(1), two equivalent Fe(1), one Al(4), one Al(5), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to one Th(1), two equivalent Fe(1), one Al(4), one Al(5), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. is represented by the CIF file [CIF]
data_Th(Al5Fe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.754
_cell_length_b   6.754
_cell_length_c   8.957
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.806
_symmetry_Int_Tables_number   1
_cell_volume   404.848
_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
  Th  Th0  1  0.875  0.125  0.750  1.0
  Th  Th1  1  0.125  0.875  0.250  1.0
  Al  Al2  1  0.519  0.779  0.750  1.0
  Al  Al3  1  0.481  0.221  0.250  1.0
  Al  Al4  1  0.592  0.867  0.250  1.0
  Al  Al5  1  0.771  0.771  0.000  1.0
  Al  Al6  1  0.162  0.838  0.600  1.0
  Al  Al7  1  0.229  0.229  0.000  1.0
  Al  Al8  1  0.133  0.408  0.250  1.0
  Al  Al9  1  0.624  0.376  0.951  1.0
  Al  Al10  1  0.838  0.162  0.100  1.0
  Al  Al11  1  0.376  0.624  0.451  1.0
  Al  Al12  1  0.162  0.838  0.900  1.0
  Al  Al13  1  0.221  0.481  0.750  1.0
  Al  Al14  1  0.376  0.624  0.049  1.0
  Al  Al15  1  0.838  0.162  0.400  1.0
  Al  Al16  1  0.624  0.376  0.549  1.0
  Al  Al17  1  0.408  0.133  0.750  1.0
  Al  Al18  1  0.779  0.519  0.250  1.0
  Al  Al19  1  0.771  0.771  0.500  1.0
  Al  Al20  1  0.229  0.229  0.500  1.0
  Al  Al21  1  0.867  0.592  0.750  1.0
  Fe  Fe22  1  0.000  0.500  0.500  1.0
  Fe  Fe23  1  0.000  0.500  0.000  1.0
  Fe  Fe24  1  0.500  0.000  0.000  1.0
  Fe  Fe25  1  0.500  0.000  0.500  1.0
[/CIF]
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The crystal structure described by ThFe2Al10 crystallizes in the orthorhombic Cmcm space group. Th(1) is bonded in a 20-coordinate geometry to four equivalent Fe(1), two equivalent Al(1), two equivalent Al(5), four equivalent Al(2), four equivalent Al(3), and four equivalent Al(4) atoms. Fe(1) is bonded in a 10-coordinate geometry to two equivalent Th(1), two equivalent Al(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(4), and two equivalent Al(5) atoms. There are five inequivalent Al sites. In the first Al site, Al(1) is bonded to one Th(1), two equivalent Fe(1), one Al(1), two equivalent Al(2), two equivalent Al(3), two equivalent Al(4), and two equivalent Al(5) atoms to form a mixture of distorted face and corner-sharing AlThAl9Fe2 cuboctahedra. In the second Al site, Al(2) is bonded in a 2-coordinate geometry to two equivalent Th(1), two equivalent Fe(1), two equivalent Al(1), two equivalent Al(3), two equivalent Al(4), and two equivalent Al(5) atoms. In the third Al site, Al(3) is bonded in a 12-coordinate geometry to two equivalent Th(1), two equivalent Fe(1), two equivalent Al(1), two equivalent Al(2), two equivalent Al(4), and two equivalent Al(5) atoms. In the fourth Al site, Al(4) is bonded in a 12-coordinate geometry to two equivalent Th(1), two equivalent Fe(1), one Al(4), one Al(5), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. In the fifth Al site, Al(5) is bonded in a 11-coordinate geometry to one Th(1), two equivalent Fe(1), one Al(4), one Al(5), two equivalent Al(1), two equivalent Al(2), and two equivalent Al(3) atoms. is represented by the CIF file [CIF]
data_Th(Al5Fe)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.754
_cell_length_b   6.754
_cell_length_c   8.957
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.806
_symmetry_Int_Tables_number   1
_cell_volume   404.848
_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
  Th  Th0  1  0.875  0.125  0.750  1.0
  Th  Th1  1  0.125  0.875  0.250  1.0
  Al  Al2  1  0.519  0.779  0.750  1.0
  Al  Al3  1  0.481  0.221  0.250  1.0
  Al  Al4  1  0.592  0.867  0.250  1.0
  Al  Al5  1  0.771  0.771  0.000  1.0
  Al  Al6  1  0.162  0.838  0.600  1.0
  Al  Al7  1  0.229  0.229  0.000  1.0
  Al  Al8  1  0.133  0.408  0.250  1.0
  Al  Al9  1  0.624  0.376  0.951  1.0
  Al  Al10  1  0.838  0.162  0.100  1.0
  Al  Al11  1  0.376  0.624  0.451  1.0
  Al  Al12  1  0.162  0.838  0.900  1.0
  Al  Al13  1  0.221  0.481  0.750  1.0
  Al  Al14  1  0.376  0.624  0.049  1.0
  Al  Al15  1  0.838  0.162  0.400  1.0
  Al  Al16  1  0.624  0.376  0.549  1.0
  Al  Al17  1  0.408  0.133  0.750  1.0
  Al  Al18  1  0.779  0.519  0.250  1.0
  Al  Al19  1  0.771  0.771  0.500  1.0
  Al  Al20  1  0.229  0.229  0.500  1.0
  Al  Al21  1  0.867  0.592  0.750  1.0
  Fe  Fe22  1  0.000  0.500  0.500  1.0
  Fe  Fe23  1  0.000  0.500  0.000  1.0
  Fe  Fe24  1  0.500  0.000  0.000  1.0
  Fe  Fe25  1  0.500  0.000  0.500  1.0
[/CIF]
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