The structure described by Ti2PdH3 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 8-coordinate geometry to four equivalent H(1) and four equivalent H(2) atoms. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to four equivalent Pd(1) and four equivalent H(1) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Ti(2) atoms. In the second Pd site, Pd(2) is bonded in a linear geometry to two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ti(1) and two equivalent Ti(2) atoms to form HTi4 tetrahedra that share corners with four equivalent H(2)Ti4Pd square pyramids, corners with four equivalent H(1)Ti4 tetrahedra, edges with two equivalent H(2)Ti4Pd square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra. In the second H site, H(2) is bonded to four equivalent Ti(1) and one Pd(2) atom to form HTi4Pd square pyramids that share corners with five equivalent H(2)Ti4Pd square pyramids, corners with eight equivalent H(1)Ti4 tetrahedra, edges with four equivalent H(2)Ti4Pd square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2H3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.907
_cell_length_b   2.907
_cell_length_c   12.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   109.442
_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  0.340  1.0
  Ti  Ti1  1  0.000  0.000  0.660  1.0
  Ti  Ti2  1  0.500  0.500  0.853  1.0
  Ti  Ti3  1  0.500  0.500  0.147  1.0
  H  H4  1  0.000  0.500  0.241  1.0
  H  H5  1  0.500  0.000  0.241  1.0
  H  H6  1  0.500  0.000  0.759  1.0
  H  H7  1  0.000  0.500  0.759  1.0
  H  H8  1  0.500  0.500  0.363  1.0
  H  H9  1  0.500  0.500  0.637  1.0
  Pd  Pd10  1  0.000  0.000  0.000  1.0
  Pd  Pd11  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by Ti2PdH3 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 8-coordinate geometry to four equivalent H(1) and four equivalent H(2) atoms. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to four equivalent Pd(1) and four equivalent H(1) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a distorted body-centered cubic geometry to eight equivalent Ti(2) atoms. In the second Pd site, Pd(2) is bonded in a linear geometry to two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ti(1) and two equivalent Ti(2) atoms to form HTi4 tetrahedra that share corners with four equivalent H(2)Ti4Pd square pyramids, corners with four equivalent H(1)Ti4 tetrahedra, edges with two equivalent H(2)Ti4Pd square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra. In the second H site, H(2) is bonded to four equivalent Ti(1) and one Pd(2) atom to form HTi4Pd square pyramids that share corners with five equivalent H(2)Ti4Pd square pyramids, corners with eight equivalent H(1)Ti4 tetrahedra, edges with four equivalent H(2)Ti4Pd square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2H3Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.907
_cell_length_b   2.907
_cell_length_c   12.948
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   109.442
_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  0.340  1.0
  Ti  Ti1  1  0.000  0.000  0.660  1.0
  Ti  Ti2  1  0.500  0.500  0.853  1.0
  Ti  Ti3  1  0.500  0.500  0.147  1.0
  H  H4  1  0.000  0.500  0.241  1.0
  H  H5  1  0.500  0.000  0.241  1.0
  H  H6  1  0.500  0.000  0.759  1.0
  H  H7  1  0.000  0.500  0.759  1.0
  H  H8  1  0.500  0.500  0.363  1.0
  H  H9  1  0.500  0.500  0.637  1.0
  Pd  Pd10  1  0.000  0.000  0.000  1.0
  Pd  Pd11  1  0.500  0.500  0.500  1.0
[/CIF]
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