The crystal structure described by Ti6Pd7Al16 crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a 16-coordinate geometry to four equivalent Ti(1), four equivalent Pd(2), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 8-coordinate geometry to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(2) atoms. In the second Pd site, Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a distorted trigonal planar geometry to three equivalent Ti(1) and three equivalent Pd(2) atoms. In the second Al site, Al(1) is bonded to three equivalent Ti(1), one Pd(1), and three equivalent Pd(2) atoms to form a mixture of distorted corner, face, and edge-sharing AlTi3Pd4 tetrahedra. is represented by the CIF card [CIF]
data_Ti6Al16Pd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.635
_cell_length_b   8.635
_cell_length_c   8.635
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   455.259
_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
  Ti  Ti0  1  0.672  0.672  0.328  1.0
  Ti  Ti1  1  0.328  0.672  0.328  1.0
  Ti  Ti2  1  0.672  0.328  0.328  1.0
  Ti  Ti3  1  0.328  0.328  0.672  1.0
  Ti  Ti4  1  0.672  0.328  0.672  1.0
  Ti  Ti5  1  0.328  0.672  0.672  1.0
  Al  Al6  1  0.880  0.880  0.361  1.0
  Al  Al7  1  0.880  0.361  0.880  1.0
  Al  Al8  1  0.361  0.880  0.880  1.0
  Al  Al9  1  0.880  0.880  0.880  1.0
  Al  Al10  1  0.120  0.120  0.639  1.0
  Al  Al11  1  0.120  0.639  0.120  1.0
  Al  Al12  1  0.639  0.120  0.120  1.0
  Al  Al13  1  0.120  0.120  0.120  1.0
  Al  Al14  1  0.660  0.660  0.021  1.0
  Al  Al15  1  0.660  0.021  0.660  1.0
  Al  Al16  1  0.021  0.660  0.660  1.0
  Al  Al17  1  0.660  0.660  0.660  1.0
  Al  Al18  1  0.340  0.340  0.979  1.0
  Al  Al19  1  0.340  0.979  0.340  1.0
  Al  Al20  1  0.979  0.340  0.340  1.0
  Al  Al21  1  0.340  0.340  0.340  1.0
  Pd  Pd22  1  0.000  0.000  0.000  1.0
  Pd  Pd23  1  0.000  0.000  0.500  1.0
  Pd  Pd24  1  0.500  0.000  0.500  1.0
  Pd  Pd25  1  0.000  0.500  0.500  1.0
  Pd  Pd26  1  0.500  0.500  0.000  1.0
  Pd  Pd27  1  0.000  0.500  0.000  1.0
  Pd  Pd28  1  0.500  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Ti6Pd7Al16 crystallizes in the cubic Fm-3m space group. Ti(1) is bonded in a 16-coordinate geometry to four equivalent Ti(1), four equivalent Pd(2), four equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(2) is bonded in a 8-coordinate geometry to four equivalent Ti(1), four equivalent Al(1), and four equivalent Al(2) atoms. In the second Pd site, Pd(1) is bonded in a body-centered cubic geometry to eight equivalent Al(1) atoms. There are two inequivalent Al sites. In the first Al site, Al(2) is bonded in a distorted trigonal planar geometry to three equivalent Ti(1) and three equivalent Pd(2) atoms. In the second Al site, Al(1) is bonded to three equivalent Ti(1), one Pd(1), and three equivalent Pd(2) atoms to form a mixture of distorted corner, face, and edge-sharing AlTi3Pd4 tetrahedra. is represented by the CIF card [CIF]
data_Ti6Al16Pd7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.635
_cell_length_b   8.635
_cell_length_c   8.635
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   455.259
_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
  Ti  Ti0  1  0.672  0.672  0.328  1.0
  Ti  Ti1  1  0.328  0.672  0.328  1.0
  Ti  Ti2  1  0.672  0.328  0.328  1.0
  Ti  Ti3  1  0.328  0.328  0.672  1.0
  Ti  Ti4  1  0.672  0.328  0.672  1.0
  Ti  Ti5  1  0.328  0.672  0.672  1.0
  Al  Al6  1  0.880  0.880  0.361  1.0
  Al  Al7  1  0.880  0.361  0.880  1.0
  Al  Al8  1  0.361  0.880  0.880  1.0
  Al  Al9  1  0.880  0.880  0.880  1.0
  Al  Al10  1  0.120  0.120  0.639  1.0
  Al  Al11  1  0.120  0.639  0.120  1.0
  Al  Al12  1  0.639  0.120  0.120  1.0
  Al  Al13  1  0.120  0.120  0.120  1.0
  Al  Al14  1  0.660  0.660  0.021  1.0
  Al  Al15  1  0.660  0.021  0.660  1.0
  Al  Al16  1  0.021  0.660  0.660  1.0
  Al  Al17  1  0.660  0.660  0.660  1.0
  Al  Al18  1  0.340  0.340  0.979  1.0
  Al  Al19  1  0.340  0.979  0.340  1.0
  Al  Al20  1  0.979  0.340  0.340  1.0
  Al  Al21  1  0.340  0.340  0.340  1.0
  Pd  Pd22  1  0.000  0.000  0.000  1.0
  Pd  Pd23  1  0.000  0.000  0.500  1.0
  Pd  Pd24  1  0.500  0.000  0.500  1.0
  Pd  Pd25  1  0.000  0.500  0.500  1.0
  Pd  Pd26  1  0.500  0.500  0.000  1.0
  Pd  Pd27  1  0.000  0.500  0.000  1.0
  Pd  Pd28  1  0.500  0.000  0.000  1.0
[/CIF]
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