The material described by TiH2 crystallizes in the tetragonal P4_2/mnm space group. Ti(1) is bonded to six equivalent H(1) atoms to form a mixture of edge and corner-sharing TiH6 octahedra. The corner-sharing octahedral tilt angles are 58°. H(1) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_TiH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.947
_cell_length_b   3.947
_cell_length_c   3.136
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   48.842
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.827  0.173  0.500  1.0
  H  H3  1  0.173  0.827  0.500  1.0
  H  H4  1  0.327  0.327  0.000  1.0
  H  H5  1  0.673  0.673  0.000  1.0
[/CIF]
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The material described by TiH2 crystallizes in the tetragonal P4_2/mnm space group. Ti(1) is bonded to six equivalent H(1) atoms to form a mixture of edge and corner-sharing TiH6 octahedra. The corner-sharing octahedral tilt angles are 58°. H(1) is bonded in a trigonal planar geometry to three equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_TiH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.947
_cell_length_b   3.947
_cell_length_c   3.136
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   48.842
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.827  0.173  0.500  1.0
  H  H3  1  0.173  0.827  0.500  1.0
  H  H4  1  0.327  0.327  0.000  1.0
  H  H5  1  0.673  0.673  0.000  1.0
[/CIF]
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