The structure described by Ti2NiH crystallizes in the cubic Fd-3m space group. The structure consists of one Ti2H framework and one Ti2Ni4H framework. In the Ti2H framework, Ti(1) is bonded in a 3-coordinate geometry to one H(2) and two equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded to six equivalent Ti(1) atoms to form face-sharing HTi6 octahedra. In the second H site, H(1) is bonded to six equivalent Ti(1) atoms to form a mixture of corner and face-sharing HTi6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the Ti2Ni4H framework, Ti(2) is bonded to six equivalent Ni(1) and two equivalent H(3) atoms to form distorted TiNi6H2 hexagonal bipyramids that share faces with six equivalent Ti(2)Ni6H2 hexagonal bipyramids and faces with two equivalent H(3)Ti4Ni4 tetrahedra. Ni(1) is bonded in a distorted single-bond geometry to three equivalent Ti(2) and one H(3) atom. H(3) is bonded to four equivalent Ti(2) and four equivalent Ni(1) atoms to form HTi4Ni4 tetrahedra that share corners with four equivalent H(3)Ti4Ni4 tetrahedra and faces with four equivalent Ti(2)Ni6H2 hexagonal bipyramids. is represented by the CIF card [CIF]
data_Ti2NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.086
_cell_length_b   8.086
_cell_length_c   8.086
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   373.860
_cell_formula_units_Z   8
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  0.810  0.810  0.190  1.0
  Ti  Ti1  1  0.190  0.190  0.810  1.0
  Ti  Ti2  1  0.810  0.190  0.810  1.0
  Ti  Ti3  1  0.190  0.810  0.190  1.0
  Ti  Ti4  1  0.190  0.810  0.810  1.0
  Ti  Ti5  1  0.810  0.190  0.190  1.0
  Ti  Ti6  1  0.440  0.440  0.060  1.0
  Ti  Ti7  1  0.060  0.060  0.440  1.0
  Ti  Ti8  1  0.440  0.060  0.440  1.0
  Ti  Ti9  1  0.060  0.440  0.060  1.0
  Ti  Ti10  1  0.060  0.440  0.440  1.0
  Ti  Ti11  1  0.440  0.060  0.060  1.0
  Ti  Ti12  1  0.125  0.625  0.625  1.0
  Ti  Ti13  1  0.625  0.125  0.625  1.0
  Ti  Ti14  1  0.625  0.625  0.125  1.0
  Ti  Ti15  1  0.625  0.625  0.625  1.0
  Ni  Ni16  1  0.771  0.410  0.410  1.0
  Ni  Ni17  1  0.410  0.771  0.410  1.0
  Ni  Ni18  1  0.410  0.410  0.771  1.0
  Ni  Ni19  1  0.410  0.410  0.410  1.0
  Ni  Ni20  1  0.479  0.840  0.840  1.0
  Ni  Ni21  1  0.840  0.479  0.840  1.0
  Ni  Ni22  1  0.840  0.840  0.479  1.0
  Ni  Ni23  1  0.840  0.840  0.840  1.0
  H  H24  1  0.625  0.125  0.125  1.0
  H  H25  1  0.125  0.625  0.125  1.0
  H  H26  1  0.125  0.125  0.625  1.0
  H  H27  1  0.125  0.125  0.125  1.0
  H  H28  1  0.250  0.250  0.250  1.0
  H  H29  1  0.000  0.000  0.000  1.0
  H  H30  1  0.500  0.500  0.500  1.0
  H  H31  1  0.750  0.750  0.750  1.0
[/CIF]
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The structure described by Ti2NiH crystallizes in the cubic Fd-3m space group. The structure consists of one Ti2H framework and one Ti2Ni4H framework. In the Ti2H framework, Ti(1) is bonded in a 3-coordinate geometry to one H(2) and two equivalent H(1) atoms. There are two inequivalent H sites. In the first H site, H(2) is bonded to six equivalent Ti(1) atoms to form face-sharing HTi6 octahedra. In the second H site, H(1) is bonded to six equivalent Ti(1) atoms to form a mixture of corner and face-sharing HTi6 octahedra. The corner-sharing octahedral tilt angles are 40°. In the Ti2Ni4H framework, Ti(2) is bonded to six equivalent Ni(1) and two equivalent H(3) atoms to form distorted TiNi6H2 hexagonal bipyramids that share faces with six equivalent Ti(2)Ni6H2 hexagonal bipyramids and faces with two equivalent H(3)Ti4Ni4 tetrahedra. Ni(1) is bonded in a distorted single-bond geometry to three equivalent Ti(2) and one H(3) atom. H(3) is bonded to four equivalent Ti(2) and four equivalent Ni(1) atoms to form HTi4Ni4 tetrahedra that share corners with four equivalent H(3)Ti4Ni4 tetrahedra and faces with four equivalent Ti(2)Ni6H2 hexagonal bipyramids. is represented by the CIF card [CIF]
data_Ti2NiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.086
_cell_length_b   8.086
_cell_length_c   8.086
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   373.860
_cell_formula_units_Z   8
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  0.810  0.810  0.190  1.0
  Ti  Ti1  1  0.190  0.190  0.810  1.0
  Ti  Ti2  1  0.810  0.190  0.810  1.0
  Ti  Ti3  1  0.190  0.810  0.190  1.0
  Ti  Ti4  1  0.190  0.810  0.810  1.0
  Ti  Ti5  1  0.810  0.190  0.190  1.0
  Ti  Ti6  1  0.440  0.440  0.060  1.0
  Ti  Ti7  1  0.060  0.060  0.440  1.0
  Ti  Ti8  1  0.440  0.060  0.440  1.0
  Ti  Ti9  1  0.060  0.440  0.060  1.0
  Ti  Ti10  1  0.060  0.440  0.440  1.0
  Ti  Ti11  1  0.440  0.060  0.060  1.0
  Ti  Ti12  1  0.125  0.625  0.625  1.0
  Ti  Ti13  1  0.625  0.125  0.625  1.0
  Ti  Ti14  1  0.625  0.625  0.125  1.0
  Ti  Ti15  1  0.625  0.625  0.625  1.0
  Ni  Ni16  1  0.771  0.410  0.410  1.0
  Ni  Ni17  1  0.410  0.771  0.410  1.0
  Ni  Ni18  1  0.410  0.410  0.771  1.0
  Ni  Ni19  1  0.410  0.410  0.410  1.0
  Ni  Ni20  1  0.479  0.840  0.840  1.0
  Ni  Ni21  1  0.840  0.479  0.840  1.0
  Ni  Ni22  1  0.840  0.840  0.479  1.0
  Ni  Ni23  1  0.840  0.840  0.840  1.0
  H  H24  1  0.625  0.125  0.125  1.0
  H  H25  1  0.125  0.625  0.125  1.0
  H  H26  1  0.125  0.125  0.625  1.0
  H  H27  1  0.125  0.125  0.125  1.0
  H  H28  1  0.250  0.250  0.250  1.0
  H  H29  1  0.000  0.000  0.000  1.0
  H  H30  1  0.500  0.500  0.500  1.0
  H  H31  1  0.750  0.750  0.750  1.0
[/CIF]
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