The material described by Ti3PdO crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Pd(1) and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a linear geometry to four equivalent Pd(1) and two equivalent O(1) atoms. Pd(1) is bonded to four equivalent Ti(1) and four equivalent Ti(2) atoms to form distorted PdTi8 cuboctahedra that share corners with four equivalent Pd(1)Ti8 cuboctahedra, edges with six equivalent Pd(1)Ti8 cuboctahedra, and edges with eight equivalent O(1)Ti6 octahedra. O(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Ti6 octahedra and edges with eight equivalent Pd(1)Ti8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-22°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3PdO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.677
_cell_length_b   5.854
_cell_length_c   5.677
_cell_angle_alpha   61.007
_cell_angle_beta   89.985
_cell_angle_gamma   118.992
_symmetry_Int_Tables_number   1
_cell_volume   137.324
_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
  Ti  Ti0  1  0.702  1.000  0.202  1.0
  Ti  Ti1  1  0.202  1.000  0.298  1.0
  Ti  Ti2  1  0.750  0.500  0.250  1.0
  Ti  Ti3  1  0.798  0.000  0.702  1.0
  Ti  Ti4  1  0.298  0.000  0.798  1.0
  Ti  Ti5  1  0.250  0.500  0.750  1.0
  Pd  Pd6  1  0.250  0.500  0.250  1.0
  Pd  Pd7  1  0.750  0.500  0.750  1.0
  O  O8  1  1.000  1.000  0.000  1.0
  O  O9  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by Ti3PdO crystallizes in the tetragonal I4/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Pd(1) and two equivalent O(1) atoms. In the second Ti site, Ti(2) is bonded in a linear geometry to four equivalent Pd(1) and two equivalent O(1) atoms. Pd(1) is bonded to four equivalent Ti(1) and four equivalent Ti(2) atoms to form distorted PdTi8 cuboctahedra that share corners with four equivalent Pd(1)Ti8 cuboctahedra, edges with six equivalent Pd(1)Ti8 cuboctahedra, and edges with eight equivalent O(1)Ti6 octahedra. O(1) is bonded to two equivalent Ti(2) and four equivalent Ti(1) atoms to form OTi6 octahedra that share corners with six equivalent O(1)Ti6 octahedra and edges with eight equivalent Pd(1)Ti8 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-22°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3PdO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.677
_cell_length_b   5.854
_cell_length_c   5.677
_cell_angle_alpha   61.007
_cell_angle_beta   89.985
_cell_angle_gamma   118.992
_symmetry_Int_Tables_number   1
_cell_volume   137.324
_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
  Ti  Ti0  1  0.702  1.000  0.202  1.0
  Ti  Ti1  1  0.202  1.000  0.298  1.0
  Ti  Ti2  1  0.750  0.500  0.250  1.0
  Ti  Ti3  1  0.798  0.000  0.702  1.0
  Ti  Ti4  1  0.298  0.000  0.798  1.0
  Ti  Ti5  1  0.250  0.500  0.750  1.0
  Pd  Pd6  1  0.250  0.500  0.250  1.0
  Pd  Pd7  1  0.750  0.500  0.750  1.0
  O  O8  1  1.000  1.000  0.000  1.0
  O  O9  1  0.500  0.000  0.500  1.0
[/CIF]
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