The material structure described by Ti2PdH 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 square co-planar geometry to four equivalent Pd(2) and four equivalent H(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to four equivalent Pd(1) and one H(1) atom. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to eight equivalent Ti(2) atoms to form distorted PdTi8 cuboctahedra that share corners with eight equivalent H(1)Ti5Pd square pyramids, edges with four equivalent Pd(1)Ti8 cuboctahedra, and faces with four equivalent Pd(1)Ti8 cuboctahedra. In the second Pd site, Pd(2) is bonded in a 14-coordinate geometry to eight equivalent Ti(1), four equivalent Pd(2), and two equivalent H(1) atoms. H(1) is bonded to one Ti(2), four equivalent Ti(1), and one Pd(2) atom to form distorted HTi5Pd square pyramids that share corners with four equivalent Pd(1)Ti8 cuboctahedra, corners with five equivalent H(1)Ti5Pd square pyramids, and edges with four equivalent H(1)Ti5Pd square pyramids. is represented by the CIF card [CIF]
data_Ti2HPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.895
_cell_length_b   2.895
_cell_length_c   11.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.030
_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  0.000  0.000  0.332  1.0
  Ti  Ti1  1  0.000  0.000  0.668  1.0
  Ti  Ti2  1  0.500  0.500  0.841  1.0
  Ti  Ti3  1  0.500  0.500  0.159  1.0
  H  H4  1  0.500  0.500  0.319  1.0
  H  H5  1  0.500  0.500  0.681  1.0
  Pd  Pd6  1  0.000  0.000  0.000  1.0
  Pd  Pd7  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by Ti2PdH 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 square co-planar geometry to four equivalent Pd(2) and four equivalent H(1) atoms. In the second Ti site, Ti(2) is bonded in a distorted single-bond geometry to four equivalent Pd(1) and one H(1) atom. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to eight equivalent Ti(2) atoms to form distorted PdTi8 cuboctahedra that share corners with eight equivalent H(1)Ti5Pd square pyramids, edges with four equivalent Pd(1)Ti8 cuboctahedra, and faces with four equivalent Pd(1)Ti8 cuboctahedra. In the second Pd site, Pd(2) is bonded in a 14-coordinate geometry to eight equivalent Ti(1), four equivalent Pd(2), and two equivalent H(1) atoms. H(1) is bonded to one Ti(2), four equivalent Ti(1), and one Pd(2) atom to form distorted HTi5Pd square pyramids that share corners with four equivalent Pd(1)Ti8 cuboctahedra, corners with five equivalent H(1)Ti5Pd square pyramids, and edges with four equivalent H(1)Ti5Pd square pyramids. is represented by the CIF card [CIF]
data_Ti2HPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.895
_cell_length_b   2.895
_cell_length_c   11.934
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   100.030
_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  0.000  0.000  0.332  1.0
  Ti  Ti1  1  0.000  0.000  0.668  1.0
  Ti  Ti2  1  0.500  0.500  0.841  1.0
  Ti  Ti3  1  0.500  0.500  0.159  1.0
  H  H4  1  0.500  0.500  0.319  1.0
  H  H5  1  0.500  0.500  0.681  1.0
  Pd  Pd6  1  0.000  0.000  0.000  1.0
  Pd  Pd7  1  0.500  0.500  0.500  1.0
[/CIF]
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