The material structure described by TiFeH2 crystallizes in the orthorhombic Pmc2_1 space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent H(1) and four equivalent H(2) atoms. Fe(1) is bonded to two equivalent H(1) and two equivalent H(2) atoms to form distorted corner-sharing FeH4 trigonal pyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted HTi2Fe2 tetrahedra that share corners with eight equivalent H(2)Ti4Fe2 octahedra, corners with four equivalent H(1)Ti2Fe2 tetrahedra, and edges with two equivalent H(2)Ti4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 44-81°. In the second H site, H(2) is bonded to four equivalent Ti(1) and two equivalent Fe(1) atoms to form HTi4Fe2 octahedra that share corners with four equivalent H(2)Ti4Fe2 octahedra, corners with eight equivalent H(1)Ti2Fe2 tetrahedra, edges with two equivalent H(2)Ti4Fe2 octahedra, edges with two equivalent H(1)Ti2Fe2 tetrahedra, and faces with two equivalent H(2)Ti4Fe2 octahedra. The corner-sharing octahedral tilt angles are 55°. is represented by the CIF file [CIF]
data_TiFeH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.821
_cell_length_b   4.575
_cell_length_c   4.759
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   61.403
_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  0.290  0.700  1.0
  Ti  Ti1  1  0.500  0.790  0.300  1.0
  Fe  Fe2  1  0.000  0.790  0.813  1.0
  Fe  Fe3  1  0.000  0.290  0.187  1.0
  H  H4  1  0.500  0.450  0.068  1.0
  H  H5  1  0.500  0.950  0.932  1.0
  H  H6  1  0.000  0.553  0.521  1.0
  H  H7  1  0.000  0.053  0.479  1.0
[/CIF]
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The material structure described by TiFeH2 crystallizes in the orthorhombic Pmc2_1 space group. Ti(1) is bonded in a 6-coordinate geometry to two equivalent H(1) and four equivalent H(2) atoms. Fe(1) is bonded to two equivalent H(1) and two equivalent H(2) atoms to form distorted corner-sharing FeH4 trigonal pyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Ti(1) and two equivalent Fe(1) atoms to form distorted HTi2Fe2 tetrahedra that share corners with eight equivalent H(2)Ti4Fe2 octahedra, corners with four equivalent H(1)Ti2Fe2 tetrahedra, and edges with two equivalent H(2)Ti4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 44-81°. In the second H site, H(2) is bonded to four equivalent Ti(1) and two equivalent Fe(1) atoms to form HTi4Fe2 octahedra that share corners with four equivalent H(2)Ti4Fe2 octahedra, corners with eight equivalent H(1)Ti2Fe2 tetrahedra, edges with two equivalent H(2)Ti4Fe2 octahedra, edges with two equivalent H(1)Ti2Fe2 tetrahedra, and faces with two equivalent H(2)Ti4Fe2 octahedra. The corner-sharing octahedral tilt angles are 55°. is represented by the CIF file [CIF]
data_TiFeH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.821
_cell_length_b   4.575
_cell_length_c   4.759
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   61.403
_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  0.290  0.700  1.0
  Ti  Ti1  1  0.500  0.790  0.300  1.0
  Fe  Fe2  1  0.000  0.790  0.813  1.0
  Fe  Fe3  1  0.000  0.290  0.187  1.0
  H  H4  1  0.500  0.450  0.068  1.0
  H  H5  1  0.500  0.950  0.932  1.0
  H  H6  1  0.000  0.553  0.521  1.0
  H  H7  1  0.000  0.053  0.479  1.0
[/CIF]
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