The material described by Pd5Ti3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted linear geometry to two equivalent Pd(2) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Pd(3) and four equivalent Pd(2) atoms. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 10-coordinate geometry to two equivalent Pd(2) and eight equivalent Pd(3) atoms. In the second Pd site, Pd(2) is bonded in a 5-coordinate geometry to one Ti(1), four equivalent Ti(2), and one Pd(1) atom. In the third Pd site, Pd(3) is bonded in a distorted single-bond geometry to one Ti(2) and four equivalent Pd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Pd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.332
_cell_length_b   3.332
_cell_length_c   11.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.813
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.858  1.0
  Ti  Ti2  1  0.500  0.500  0.142  1.0
  Pd  Pd3  1  0.000  0.000  0.500  1.0
  Pd  Pd4  1  0.000  0.000  0.756  1.0
  Pd  Pd5  1  0.000  0.000  0.244  1.0
  Pd  Pd6  1  0.500  0.500  0.626  1.0
  Pd  Pd7  1  0.500  0.500  0.374  1.0
[/CIF]
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The material described by Pd5Ti3 crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted linear geometry to two equivalent Pd(2) atoms. In the second Ti site, Ti(2) is bonded in a 5-coordinate geometry to one Pd(3) and four equivalent Pd(2) atoms. There are three inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a 10-coordinate geometry to two equivalent Pd(2) and eight equivalent Pd(3) atoms. In the second Pd site, Pd(2) is bonded in a 5-coordinate geometry to one Ti(1), four equivalent Ti(2), and one Pd(1) atom. In the third Pd site, Pd(3) is bonded in a distorted single-bond geometry to one Ti(2) and four equivalent Pd(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Pd5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.332
_cell_length_b   3.332
_cell_length_c   11.604
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   128.813
_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  0.000  0.000  0.000  1.0
  Ti  Ti1  1  0.500  0.500  0.858  1.0
  Ti  Ti2  1  0.500  0.500  0.142  1.0
  Pd  Pd3  1  0.000  0.000  0.500  1.0
  Pd  Pd4  1  0.000  0.000  0.756  1.0
  Pd  Pd5  1  0.000  0.000  0.244  1.0
  Pd  Pd6  1  0.500  0.500  0.626  1.0
  Pd  Pd7  1  0.500  0.500  0.374  1.0
[/CIF]
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