The compound described by Ti4H5 crystallizes in the tetragonal P-42m space group. Ti(1) is bonded in a 5-coordinate geometry to one H(3), two equivalent H(1), and two equivalent H(2) atoms. There are three inequivalent H sites. In the first H site, H(3) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. In the second H site, H(1) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. In the third H site, H(2) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. is represented by the CIF card [CIF]
data_Ti4H5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.246
_cell_length_b   4.246
_cell_length_c   4.502
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   81.187
_cell_formula_units_Z   1
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  0.244  0.256  0.254  1.0
  Ti  Ti1  1  0.756  0.744  0.254  1.0
  Ti  Ti2  1  0.756  0.256  0.746  1.0
  Ti  Ti3  1  0.244  0.744  0.746  1.0
  H  H4  1  1.000  1.000  0.000  1.0
  H  H5  1  0.000  0.000  0.500  1.0
  H  H6  1  0.500  0.500  0.000  1.0
  H  H7  1  0.500  0.500  0.500  1.0
  H  H8  1  0.500  1.000  1.000  1.0
[/CIF]
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The compound described by Ti4H5 crystallizes in the tetragonal P-42m space group. Ti(1) is bonded in a 5-coordinate geometry to one H(3), two equivalent H(1), and two equivalent H(2) atoms. There are three inequivalent H sites. In the first H site, H(3) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. In the second H site, H(1) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. In the third H site, H(2) is bonded to four equivalent Ti(1) atoms to form a mixture of edge and corner-sharing HTi4 tetrahedra. is represented by the CIF card [CIF]
data_Ti4H5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.246
_cell_length_b   4.246
_cell_length_c   4.502
_cell_angle_alpha   90.001
_cell_angle_beta   90.001
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   81.187
_cell_formula_units_Z   1
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  0.244  0.256  0.254  1.0
  Ti  Ti1  1  0.756  0.744  0.254  1.0
  Ti  Ti2  1  0.756  0.256  0.746  1.0
  Ti  Ti3  1  0.244  0.744  0.746  1.0
  H  H4  1  1.000  1.000  0.000  1.0
  H  H5  1  0.000  0.000  0.500  1.0
  H  H6  1  0.500  0.500  0.000  1.0
  H  H7  1  0.500  0.500  0.500  1.0
  H  H8  1  0.500  1.000  1.000  1.0
[/CIF]
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