The compound described by Li3AlH6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form distorted LiH6 pentagonal pyramids that share  a cornercorner with one Al(1)H6 octahedra,  a cornercorner with one Al(2)H6 octahedra, corners with four equivalent Li(1)H6 pentagonal pyramids,  an edgeedge with one Al(1)H6 octahedra,  an edgeedge with one Al(2)H6 octahedra, and edges with four equivalent Li(1)H6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 34-41°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent H(2) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 pentagonal pyramids and edges with six equivalent Li(1)H6 pentagonal pyramids. In the second Al site, Al(2) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 pentagonal pyramids and edges with six equivalent Li(1)H6 pentagonal pyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted see-saw-like geometry to three equivalent Li(1) and one Al(2) atom. In the second H site, H(2) is bonded to three equivalent Li(1) and one Al(1) atom to form a mixture of corner and edge-sharing HLi3Al trigonal pyramids. is represented by the CIF card [CIF]
data_Li3AlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.558
_cell_length_b   5.558
_cell_length_c   5.558
_cell_angle_alpha   91.399
_cell_angle_beta   91.399
_cell_angle_gamma   91.399
_symmetry_Int_Tables_number   1
_cell_volume   171.557
_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
  Li  Li0  1  0.749  0.567  0.061  1.0
  Li  Li1  1  0.061  0.749  0.567  1.0
  Li  Li2  1  0.251  0.433  0.939  1.0
  Li  Li3  1  0.939  0.251  0.433  1.0
  Li  Li4  1  0.567  0.061  0.749  1.0
  Li  Li5  1  0.433  0.939  0.251  1.0
  Al  Al6  1  0.500  0.500  0.500  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
  H  H8  1  0.089  0.952  0.295  1.0
  H  H9  1  0.911  0.048  0.705  1.0
  H  H10  1  0.205  0.427  0.569  1.0
  H  H11  1  0.569  0.205  0.427  1.0
  H  H12  1  0.427  0.569  0.205  1.0
  H  H13  1  0.795  0.573  0.431  1.0
  H  H14  1  0.431  0.795  0.573  1.0
  H  H15  1  0.573  0.431  0.795  1.0
  H  H16  1  0.705  0.911  0.048  1.0
  H  H17  1  0.952  0.295  0.089  1.0
  H  H18  1  0.295  0.089  0.952  1.0
  H  H19  1  0.048  0.705  0.911  1.0
[/CIF]
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The compound described by Li3AlH6 is Ilmenite-like structured and crystallizes in the trigonal R-3 space group. Li(1) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form distorted LiH6 pentagonal pyramids that share  a cornercorner with one Al(1)H6 octahedra,  a cornercorner with one Al(2)H6 octahedra, corners with four equivalent Li(1)H6 pentagonal pyramids,  an edgeedge with one Al(1)H6 octahedra,  an edgeedge with one Al(2)H6 octahedra, and edges with four equivalent Li(1)H6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 34-41°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent H(2) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 pentagonal pyramids and edges with six equivalent Li(1)H6 pentagonal pyramids. In the second Al site, Al(2) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 pentagonal pyramids and edges with six equivalent Li(1)H6 pentagonal pyramids. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted see-saw-like geometry to three equivalent Li(1) and one Al(2) atom. In the second H site, H(2) is bonded to three equivalent Li(1) and one Al(1) atom to form a mixture of corner and edge-sharing HLi3Al trigonal pyramids. is represented by the CIF card [CIF]
data_Li3AlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.558
_cell_length_b   5.558
_cell_length_c   5.558
_cell_angle_alpha   91.399
_cell_angle_beta   91.399
_cell_angle_gamma   91.399
_symmetry_Int_Tables_number   1
_cell_volume   171.557
_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
  Li  Li0  1  0.749  0.567  0.061  1.0
  Li  Li1  1  0.061  0.749  0.567  1.0
  Li  Li2  1  0.251  0.433  0.939  1.0
  Li  Li3  1  0.939  0.251  0.433  1.0
  Li  Li4  1  0.567  0.061  0.749  1.0
  Li  Li5  1  0.433  0.939  0.251  1.0
  Al  Al6  1  0.500  0.500  0.500  1.0
  Al  Al7  1  0.000  0.000  0.000  1.0
  H  H8  1  0.089  0.952  0.295  1.0
  H  H9  1  0.911  0.048  0.705  1.0
  H  H10  1  0.205  0.427  0.569  1.0
  H  H11  1  0.569  0.205  0.427  1.0
  H  H12  1  0.427  0.569  0.205  1.0
  H  H13  1  0.795  0.573  0.431  1.0
  H  H14  1  0.431  0.795  0.573  1.0
  H  H15  1  0.573  0.431  0.795  1.0
  H  H16  1  0.705  0.911  0.048  1.0
  H  H17  1  0.952  0.295  0.089  1.0
  H  H18  1  0.295  0.089  0.952  1.0
  H  H19  1  0.048  0.705  0.911  1.0
[/CIF]
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