The structure described by TiH2 crystallizes in the tetragonal P4/nmm space group. Ti(1) is bonded in a 9-coordinate geometry to four equivalent H(1) and five equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ti(1) atoms to form HTi4 tetrahedra that share corners with twelve equivalent H(2)Ti5 square pyramids, corners with four equivalent H(1)Ti4 tetrahedra, edges with four equivalent H(2)Ti5 square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra. In the second H site, H(2) is bonded to five equivalent Ti(1) atoms to form distorted HTi5 square pyramids that share corners with four equivalent H(2)Ti5 square pyramids, corners with twelve equivalent H(1)Ti4 tetrahedra, edges with eight equivalent H(2)Ti5 square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra. is represented by the CIF card [CIF]
data_TiH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.912
_cell_length_b   2.912
_cell_length_c   4.863
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   41.248
_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  0.000  0.264  1.0
  Ti  Ti1  1  0.000  0.500  0.736  1.0
  H  H2  1  0.500  0.500  0.000  1.0
  H  H3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.000  0.500  0.348  1.0
  H  H5  1  0.500  0.000  0.652  1.0
[/CIF]
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The structure described by TiH2 crystallizes in the tetragonal P4/nmm space group. Ti(1) is bonded in a 9-coordinate geometry to four equivalent H(1) and five equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ti(1) atoms to form HTi4 tetrahedra that share corners with twelve equivalent H(2)Ti5 square pyramids, corners with four equivalent H(1)Ti4 tetrahedra, edges with four equivalent H(2)Ti5 square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra. In the second H site, H(2) is bonded to five equivalent Ti(1) atoms to form distorted HTi5 square pyramids that share corners with four equivalent H(2)Ti5 square pyramids, corners with twelve equivalent H(1)Ti4 tetrahedra, edges with eight equivalent H(2)Ti5 square pyramids, and edges with four equivalent H(1)Ti4 tetrahedra. is represented by the CIF card [CIF]
data_TiH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.912
_cell_length_b   2.912
_cell_length_c   4.863
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   41.248
_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  0.000  0.264  1.0
  Ti  Ti1  1  0.000  0.500  0.736  1.0
  H  H2  1  0.500  0.500  0.000  1.0
  H  H3  1  0.000  0.000  0.000  1.0
  H  H4  1  0.000  0.500  0.348  1.0
  H  H5  1  0.500  0.000  0.652  1.0
[/CIF]
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