The material structure described by Ti4H3 crystallizes in the tetragonal P-42m space group. Ti(1) is bonded in a 3-coordinate geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the second H site, H(2) is bonded to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the third H site, H(3) is bonded to four equivalent Ti(1) atoms to form corner-sharing HTi4 tetrahedra. is represented by the CIF file [CIF]
data_Ti4H3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.221
_cell_length_b   4.221
_cell_length_c   4.369
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   77.844
_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  0.255  0.255  0.260  1.0
  Ti  Ti1  1  0.745  0.745  0.260  1.0
  Ti  Ti2  1  0.745  0.255  0.740  1.0
  Ti  Ti3  1  0.255  0.745  0.740  1.0
  H  H4  1  0.000  0.000  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
[/CIF]
.
The material structure described by Ti4H3 crystallizes in the tetragonal P-42m space group. Ti(1) is bonded in a 3-coordinate geometry to one H(1), one H(2), and one H(3) atom. There are three inequivalent H sites. In the first H site, H(1) is bonded to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the second H site, H(2) is bonded to four equivalent Ti(1) atoms to form a mixture of corner and edge-sharing HTi4 tetrahedra. In the third H site, H(3) is bonded to four equivalent Ti(1) atoms to form corner-sharing HTi4 tetrahedra. is represented by the CIF file [CIF]
data_Ti4H3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.221
_cell_length_b   4.221
_cell_length_c   4.369
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   77.844
_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  0.255  0.255  0.260  1.0
  Ti  Ti1  1  0.745  0.745  0.260  1.0
  Ti  Ti2  1  0.745  0.255  0.740  1.0
  Ti  Ti3  1  0.255  0.745  0.740  1.0
  H  H4  1  0.000  0.000  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
[/CIF]
.