The compound described by Y3Al2(Ni2H3)3 crystallizes in the cubic Im-3m space group. Y(1) is bonded in a 5-coordinate geometry to one H(3), one H(4), and four equivalent H(1) atoms. Ni(1) is bonded in a 2-coordinate geometry to one H(3) and two equivalent H(2) atoms. Al(1) is bonded in a distorted linear geometry to two equivalent H(1) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Y(1) and one Al(1) atom to form HY3Al tetrahedra that share corners with three equivalent H(3)Y2Ni4 octahedra, corners with four equivalent H(1)Y3Al tetrahedra, edges with three equivalent H(1)Y3Al tetrahedra, and  a faceface with one H(4)Y6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H(2) is bonded to four equivalent Ni(1) atoms to form HNi4 tetrahedra that share corners with four equivalent H(2)Ni4 tetrahedra and edges with two equivalent H(3)Y2Ni4 octahedra. In the third H site, H(3) is bonded to two equivalent Y(1) and four equivalent Ni(1) atoms to form HY2Ni4 octahedra that share corners with two equivalent H(4)Y6 octahedra, corners with eight equivalent H(1)Y3Al tetrahedra, and edges with four equivalent H(2)Ni4 tetrahedra. The corner-sharing octahedra are not tilted. In the fourth H site, H(4) is bonded to six equivalent Y(1) atoms to form HY6 octahedra that share corners with six equivalent H(3)Y2Ni4 octahedra and faces with eight equivalent H(1)Y3Al tetrahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Y3Al2(Ni2H3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.949
_cell_length_b   7.949
_cell_length_c   7.949
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   386.623
_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
  Y  Y0  1  0.731  0.731  0.000  1.0
  Y  Y1  1  0.269  0.000  0.269  1.0
  Y  Y2  1  0.000  0.269  0.269  1.0
  Y  Y3  1  0.269  0.269  0.000  1.0
  Y  Y4  1  0.731  0.000  0.731  1.0
  Y  Y5  1  0.000  0.731  0.731  1.0
  Al  Al6  1  0.000  0.000  0.500  1.0
  Al  Al7  1  0.000  0.500  0.000  1.0
  Al  Al8  1  0.500  0.000  0.000  1.0
  Al  Al9  1  0.500  0.500  0.500  1.0
  Ni  Ni10  1  0.339  0.339  0.678  1.0
  Ni  Ni11  1  0.661  0.000  0.339  1.0
  Ni  Ni12  1  0.000  0.661  0.339  1.0
  Ni  Ni13  1  0.661  0.339  0.000  1.0
  Ni  Ni14  1  0.339  0.678  0.339  1.0
  Ni  Ni15  1  0.000  0.339  0.661  1.0
  Ni  Ni16  1  0.339  0.661  0.000  1.0
  Ni  Ni17  1  0.339  0.000  0.661  1.0
  Ni  Ni18  1  0.678  0.339  0.339  1.0
  Ni  Ni19  1  0.661  0.661  0.322  1.0
  Ni  Ni20  1  0.661  0.322  0.661  1.0
  Ni  Ni21  1  0.322  0.661  0.661  1.0
  H  H22  1  0.000  0.000  0.735  1.0
  H  H23  1  0.000  0.735  0.000  1.0
  H  H24  1  0.735  0.000  0.000  1.0
  H  H25  1  0.265  0.265  0.265  1.0
  H  H26  1  0.000  0.000  0.265  1.0
  H  H27  1  0.000  0.265  0.000  1.0
  H  H28  1  0.265  0.000  0.000  1.0
  H  H29  1  0.735  0.735  0.735  1.0
  H  H30  1  0.500  0.750  0.250  1.0
  H  H31  1  0.250  0.750  0.500  1.0
  H  H32  1  0.250  0.500  0.750  1.0
  H  H33  1  0.500  0.250  0.750  1.0
  H  H34  1  0.750  0.500  0.250  1.0
  H  H35  1  0.750  0.250  0.500  1.0
  H  H36  1  0.500  0.500  0.000  1.0
  H  H37  1  0.500  0.000  0.500  1.0
  H  H38  1  0.000  0.500  0.500  1.0
  H  H39  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Y3Al2(Ni2H3)3 crystallizes in the cubic Im-3m space group. Y(1) is bonded in a 5-coordinate geometry to one H(3), one H(4), and four equivalent H(1) atoms. Ni(1) is bonded in a 2-coordinate geometry to one H(3) and two equivalent H(2) atoms. Al(1) is bonded in a distorted linear geometry to two equivalent H(1) atoms. There are four inequivalent H sites. In the first H site, H(1) is bonded to three equivalent Y(1) and one Al(1) atom to form HY3Al tetrahedra that share corners with three equivalent H(3)Y2Ni4 octahedra, corners with four equivalent H(1)Y3Al tetrahedra, edges with three equivalent H(1)Y3Al tetrahedra, and  a faceface with one H(4)Y6 octahedra. The corner-sharing octahedral tilt angles are 54°. In the second H site, H(2) is bonded to four equivalent Ni(1) atoms to form HNi4 tetrahedra that share corners with four equivalent H(2)Ni4 tetrahedra and edges with two equivalent H(3)Y2Ni4 octahedra. In the third H site, H(3) is bonded to two equivalent Y(1) and four equivalent Ni(1) atoms to form HY2Ni4 octahedra that share corners with two equivalent H(4)Y6 octahedra, corners with eight equivalent H(1)Y3Al tetrahedra, and edges with four equivalent H(2)Ni4 tetrahedra. The corner-sharing octahedra are not tilted. In the fourth H site, H(4) is bonded to six equivalent Y(1) atoms to form HY6 octahedra that share corners with six equivalent H(3)Y2Ni4 octahedra and faces with eight equivalent H(1)Y3Al tetrahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Y3Al2(Ni2H3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.949
_cell_length_b   7.949
_cell_length_c   7.949
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   386.623
_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
  Y  Y0  1  0.731  0.731  0.000  1.0
  Y  Y1  1  0.269  0.000  0.269  1.0
  Y  Y2  1  0.000  0.269  0.269  1.0
  Y  Y3  1  0.269  0.269  0.000  1.0
  Y  Y4  1  0.731  0.000  0.731  1.0
  Y  Y5  1  0.000  0.731  0.731  1.0
  Al  Al6  1  0.000  0.000  0.500  1.0
  Al  Al7  1  0.000  0.500  0.000  1.0
  Al  Al8  1  0.500  0.000  0.000  1.0
  Al  Al9  1  0.500  0.500  0.500  1.0
  Ni  Ni10  1  0.339  0.339  0.678  1.0
  Ni  Ni11  1  0.661  0.000  0.339  1.0
  Ni  Ni12  1  0.000  0.661  0.339  1.0
  Ni  Ni13  1  0.661  0.339  0.000  1.0
  Ni  Ni14  1  0.339  0.678  0.339  1.0
  Ni  Ni15  1  0.000  0.339  0.661  1.0
  Ni  Ni16  1  0.339  0.661  0.000  1.0
  Ni  Ni17  1  0.339  0.000  0.661  1.0
  Ni  Ni18  1  0.678  0.339  0.339  1.0
  Ni  Ni19  1  0.661  0.661  0.322  1.0
  Ni  Ni20  1  0.661  0.322  0.661  1.0
  Ni  Ni21  1  0.322  0.661  0.661  1.0
  H  H22  1  0.000  0.000  0.735  1.0
  H  H23  1  0.000  0.735  0.000  1.0
  H  H24  1  0.735  0.000  0.000  1.0
  H  H25  1  0.265  0.265  0.265  1.0
  H  H26  1  0.000  0.000  0.265  1.0
  H  H27  1  0.000  0.265  0.000  1.0
  H  H28  1  0.265  0.000  0.000  1.0
  H  H29  1  0.735  0.735  0.735  1.0
  H  H30  1  0.500  0.750  0.250  1.0
  H  H31  1  0.250  0.750  0.500  1.0
  H  H32  1  0.250  0.500  0.750  1.0
  H  H33  1  0.500  0.250  0.750  1.0
  H  H34  1  0.750  0.500  0.250  1.0
  H  H35  1  0.750  0.250  0.500  1.0
  H  H36  1  0.500  0.500  0.000  1.0
  H  H37  1  0.500  0.000  0.500  1.0
  H  H38  1  0.000  0.500  0.500  1.0
  H  H39  1  0.000  0.000  0.000  1.0
[/CIF]
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