The material described by Zr3Ni3Al3H2 crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and two equivalent H(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Al(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted linear geometry to three equivalent Al(1) and two equivalent H(1) atoms. Al(1) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. H(1) is bonded to three equivalent Zr(1) and two equivalent Ni(2) atoms to form corner-sharing HZr3Ni2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Zr3Al3Ni3H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.757
_cell_length_b   6.757
_cell_length_c   3.713
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   146.827
_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  0.406  0.406  0.500  1.0
  Zr  Zr1  1  0.594  0.000  0.500  1.0
  Zr  Zr2  1  0.000  0.594  0.500  1.0
  Al  Al3  1  0.753  0.753  0.000  1.0
  Al  Al4  1  0.247  0.000  0.000  1.0
  Al  Al5  1  0.000  0.247  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.667  0.333  0.000  1.0
  Ni  Ni8  1  0.333  0.667  0.000  1.0
  H  H9  1  0.333  0.667  0.500  1.0
  H  H10  1  0.667  0.333  0.500  1.0
[/CIF]
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The material described by Zr3Ni3Al3H2 crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and two equivalent H(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Al(1) atoms. In the second Ni site, Ni(2) is bonded in a distorted linear geometry to three equivalent Al(1) and two equivalent H(1) atoms. Al(1) is bonded in a 4-coordinate geometry to two equivalent Ni(1) and two equivalent Ni(2) atoms. H(1) is bonded to three equivalent Zr(1) and two equivalent Ni(2) atoms to form corner-sharing HZr3Ni2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Zr3Al3Ni3H2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.757
_cell_length_b   6.757
_cell_length_c   3.713
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   146.827
_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  0.406  0.406  0.500  1.0
  Zr  Zr1  1  0.594  0.000  0.500  1.0
  Zr  Zr2  1  0.000  0.594  0.500  1.0
  Al  Al3  1  0.753  0.753  0.000  1.0
  Al  Al4  1  0.247  0.000  0.000  1.0
  Al  Al5  1  0.000  0.247  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.667  0.333  0.000  1.0
  Ni  Ni8  1  0.333  0.667  0.000  1.0
  H  H9  1  0.333  0.667  0.500  1.0
  H  H10  1  0.667  0.333  0.500  1.0
[/CIF]
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