The structure described by TiFeH2 crystallizes in the orthorhombic Cmmm space group. Ti(1) is bonded to one H(3), two equivalent H(2), and four equivalent H(1) atoms to form distorted TiH7 pentagonal bipyramids that share corners with seven equivalent Ti(1)H7 pentagonal bipyramids, edges with three equivalent Ti(1)H7 pentagonal bipyramids, edges with eight equivalent Fe(1)H5 trigonal bipyramids, and faces with two equivalent Ti(1)H7 pentagonal bipyramids. Fe(1) is bonded to one H(2), two equivalent H(1), and two equivalent H(3) atoms to form FeH5 trigonal bipyramids that share corners with seven equivalent Fe(1)H5 trigonal bipyramids, edges with eight equivalent Ti(1)H7 pentagonal bipyramids, and  an edgeedge with one Fe(1)H5 trigonal bipyramid. There are three inequivalent H sites. In the first H site, H(1) 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 six equivalent H(1)Ti4Fe2 octahedra, edges with four equivalent H(3)Ti2Fe4 octahedra, edges with four equivalent H(1)Ti4Fe2 octahedra, and faces with two equivalent H(2)Ti4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 13-58°. 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 eight equivalent H(3)Ti2Fe4 octahedra, corners with eight equivalent H(1)Ti4Fe2 octahedra, edges with two equivalent H(2)Ti4Fe2 octahedra, and faces with four equivalent H(1)Ti4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the third H site, H(3) is bonded to two equivalent Ti(1) and four equivalent Fe(1) atoms to form HTi2Fe4 octahedra that share corners with eight equivalent H(2)Ti4Fe2 octahedra, edges with two equivalent H(3)Ti2Fe4 octahedra, and edges with eight equivalent H(1)Ti4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. is represented by the CIF card [CIF]
data_TiFeH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.666
_cell_length_b   4.666
_cell_length_c   2.784
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.661
_symmetry_Int_Tables_number   1
_cell_volume   60.074
_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  0.217  0.783  0.500  1.0
  Ti  Ti1  1  0.783  0.217  0.500  1.0
  Fe  Fe2  1  0.295  0.295  0.000  1.0
  Fe  Fe3  1  0.705  0.705  0.000  1.0
  H  H4  1  0.500  0.000  0.000  1.0
  H  H5  1  0.000  0.000  0.000  1.0
  H  H6  1  0.000  0.500  0.000  1.0
  H  H7  1  0.500  0.500  0.500  1.0
[/CIF]
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The structure described by TiFeH2 crystallizes in the orthorhombic Cmmm space group. Ti(1) is bonded to one H(3), two equivalent H(2), and four equivalent H(1) atoms to form distorted TiH7 pentagonal bipyramids that share corners with seven equivalent Ti(1)H7 pentagonal bipyramids, edges with three equivalent Ti(1)H7 pentagonal bipyramids, edges with eight equivalent Fe(1)H5 trigonal bipyramids, and faces with two equivalent Ti(1)H7 pentagonal bipyramids. Fe(1) is bonded to one H(2), two equivalent H(1), and two equivalent H(3) atoms to form FeH5 trigonal bipyramids that share corners with seven equivalent Fe(1)H5 trigonal bipyramids, edges with eight equivalent Ti(1)H7 pentagonal bipyramids, and  an edgeedge with one Fe(1)H5 trigonal bipyramid. There are three inequivalent H sites. In the first H site, H(1) 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 six equivalent H(1)Ti4Fe2 octahedra, edges with four equivalent H(3)Ti2Fe4 octahedra, edges with four equivalent H(1)Ti4Fe2 octahedra, and faces with two equivalent H(2)Ti4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 13-58°. 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 eight equivalent H(3)Ti2Fe4 octahedra, corners with eight equivalent H(1)Ti4Fe2 octahedra, edges with two equivalent H(2)Ti4Fe2 octahedra, and faces with four equivalent H(1)Ti4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 42-58°. In the third H site, H(3) is bonded to two equivalent Ti(1) and four equivalent Fe(1) atoms to form HTi2Fe4 octahedra that share corners with eight equivalent H(2)Ti4Fe2 octahedra, edges with two equivalent H(3)Ti2Fe4 octahedra, and edges with eight equivalent H(1)Ti4Fe2 octahedra. The corner-sharing octahedral tilt angles range from 42-48°. is represented by the CIF card [CIF]
data_TiFeH2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.666
_cell_length_b   4.666
_cell_length_c   2.784
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   97.661
_symmetry_Int_Tables_number   1
_cell_volume   60.074
_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  0.217  0.783  0.500  1.0
  Ti  Ti1  1  0.783  0.217  0.500  1.0
  Fe  Fe2  1  0.295  0.295  0.000  1.0
  Fe  Fe3  1  0.705  0.705  0.000  1.0
  H  H4  1  0.500  0.000  0.000  1.0
  H  H5  1  0.000  0.000  0.000  1.0
  H  H6  1  0.000  0.500  0.000  1.0
  H  H7  1  0.500  0.500  0.500  1.0
[/CIF]
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