The material structure described by ZrTi(NiH)2 crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded in a 4-coordinate geometry to two equivalent H(1) and two equivalent H(2) atoms. Ti(1) is bonded in a 3-coordinate geometry to one H(1) and two equivalent H(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted linear geometry to two equivalent H(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted bent 120 degrees geometry to two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Zr(1), one Ti(1), and two equivalent Ni(1) atoms to form distorted HZr2TiNi2 trigonal bipyramids that share corners with six equivalent H(2)Zr2Ti2Ni2 octahedra and corners with four equivalent H(1)Zr2TiNi2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 78-79°. In the second H site, H(2) is bonded to two equivalent Zr(1), two equivalent Ti(1), and two equivalent Ni(2) atoms to form distorted HZr2Ti2Ni2 octahedra that share corners with two equivalent H(2)Zr2Ti2Ni2 octahedra, corners with six equivalent H(1)Zr2TiNi2 trigonal bipyramids, and edges with two equivalent H(2)Zr2Ti2Ni2 octahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTi(NiH)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.176
_cell_length_c   4.083
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   142.697
_symmetry_Int_Tables_number   1
_cell_volume   66.291
_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
  Zr  Zr0  1  0.163  0.837  0.000  1.0
  Ti  Ti1  1  0.881  0.119  0.500  1.0
  Ni  Ni2  1  0.583  0.417  0.500  1.0
  Ni  Ni3  1  0.433  0.567  0.000  1.0
  H  H4  1  0.105  0.895  0.500  1.0
  H  H5  1  0.835  0.165  0.000  1.0
[/CIF]
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The material structure described by ZrTi(NiH)2 crystallizes in the orthorhombic Amm2 space group. Zr(1) is bonded in a 4-coordinate geometry to two equivalent H(1) and two equivalent H(2) atoms. Ti(1) is bonded in a 3-coordinate geometry to one H(1) and two equivalent H(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted linear geometry to two equivalent H(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted bent 120 degrees geometry to two equivalent H(2) atoms. There are two inequivalent H sites. In the first H site, H(1) is bonded to two equivalent Zr(1), one Ti(1), and two equivalent Ni(1) atoms to form distorted HZr2TiNi2 trigonal bipyramids that share corners with six equivalent H(2)Zr2Ti2Ni2 octahedra and corners with four equivalent H(1)Zr2TiNi2 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 78-79°. In the second H site, H(2) is bonded to two equivalent Zr(1), two equivalent Ti(1), and two equivalent Ni(2) atoms to form distorted HZr2Ti2Ni2 octahedra that share corners with two equivalent H(2)Zr2Ti2Ni2 octahedra, corners with six equivalent H(1)Zr2TiNi2 trigonal bipyramids, and edges with two equivalent H(2)Zr2Ti2Ni2 octahedra. The corner-sharing octahedral tilt angles are 25°. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrTi(NiH)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.176
_cell_length_c   4.083
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   142.697
_symmetry_Int_Tables_number   1
_cell_volume   66.291
_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
  Zr  Zr0  1  0.163  0.837  0.000  1.0
  Ti  Ti1  1  0.881  0.119  0.500  1.0
  Ni  Ni2  1  0.583  0.417  0.500  1.0
  Ni  Ni3  1  0.433  0.567  0.000  1.0
  H  H4  1  0.105  0.895  0.500  1.0
  H  H5  1  0.835  0.165  0.000  1.0
[/CIF]
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