The material structure described by Ti2ZrH4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Zr(1) is bonded to four equivalent H(1) atoms to form ZrH4 tetrahedra that share corners with twelve equivalent Ti(1)H6 octahedra. The corner-sharing octahedral tilt angles are 61°. Ti(1) is bonded to six equivalent H(1) atoms to form TiH6 octahedra that share corners with six equivalent Zr(1)H4 tetrahedra and edges with six equivalent Ti(1)H6 octahedra. H(1) is bonded to one Zr(1) and three equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HZrTi3 tetrahedra. is represented by the CIF card [CIF]
data_Zr(TiH2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.750
_cell_length_b   5.750
_cell_length_c   5.750
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   134.399
_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
  Zr  Zr0  1  0.250  0.250  0.250  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.125  0.625  0.625  1.0
  Ti  Ti3  1  0.625  0.625  0.125  1.0
  Ti  Ti4  1  0.625  0.125  0.625  1.0
  Ti  Ti5  1  0.625  0.625  0.625  1.0
  H  H6  1  0.433  0.856  0.856  1.0
  H  H7  1  0.856  0.856  0.433  1.0
  H  H8  1  0.856  0.433  0.856  1.0
  H  H9  1  0.856  0.856  0.856  1.0
  H  H10  1  0.817  0.394  0.394  1.0
  H  H11  1  0.394  0.394  0.817  1.0
  H  H12  1  0.394  0.817  0.394  1.0
  H  H13  1  0.394  0.394  0.394  1.0
[/CIF]
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The material structure described by Ti2ZrH4 is Spinel structured and crystallizes in the cubic Fd-3m space group. Zr(1) is bonded to four equivalent H(1) atoms to form ZrH4 tetrahedra that share corners with twelve equivalent Ti(1)H6 octahedra. The corner-sharing octahedral tilt angles are 61°. Ti(1) is bonded to six equivalent H(1) atoms to form TiH6 octahedra that share corners with six equivalent Zr(1)H4 tetrahedra and edges with six equivalent Ti(1)H6 octahedra. H(1) is bonded to one Zr(1) and three equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HZrTi3 tetrahedra. is represented by the CIF card [CIF]
data_Zr(TiH2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.750
_cell_length_b   5.750
_cell_length_c   5.750
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   134.399
_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
  Zr  Zr0  1  0.250  0.250  0.250  1.0
  Zr  Zr1  1  0.000  0.000  0.000  1.0
  Ti  Ti2  1  0.125  0.625  0.625  1.0
  Ti  Ti3  1  0.625  0.625  0.125  1.0
  Ti  Ti4  1  0.625  0.125  0.625  1.0
  Ti  Ti5  1  0.625  0.625  0.625  1.0
  H  H6  1  0.433  0.856  0.856  1.0
  H  H7  1  0.856  0.856  0.433  1.0
  H  H8  1  0.856  0.433  0.856  1.0
  H  H9  1  0.856  0.856  0.856  1.0
  H  H10  1  0.817  0.394  0.394  1.0
  H  H11  1  0.394  0.394  0.817  1.0
  H  H12  1  0.394  0.817  0.394  1.0
  H  H13  1  0.394  0.394  0.394  1.0
[/CIF]
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