The compound described by LiAlH4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one H(1), one H(2), and four equivalent H(3) atoms to form LiH6 octahedra that share corners with six equivalent Al(1)H4 tetrahedra and edges with two equivalent Li(1)H6 octahedra. Al(1) is bonded to one H(1), one H(2), and two equivalent H(3) atoms to form AlH4 tetrahedra that share corners with six equivalent Li(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 45-63°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Al(1) atom. In the second H site, H(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Al(1) atom. In the third H site, H(3) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAlH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   5.432
_cell_length_c   5.432
_cell_angle_alpha   74.172
_cell_angle_beta   60.178
_cell_angle_gamma   60.178
_symmetry_Int_Tables_number   1
_cell_volume   119.920
_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
  Al  Al0  1  0.077  0.673  0.673  1.0
  Al  Al1  1  0.923  0.327  0.327  1.0
  H  H2  1  0.215  0.330  0.740  1.0
  H  H3  1  0.785  0.260  0.670  1.0
  H  H4  1  0.785  0.670  0.260  1.0
  H  H5  1  0.215  0.740  0.330  1.0
  H  H6  1  0.306  0.208  0.208  1.0
  H  H7  1  0.694  0.792  0.792  1.0
  H  H8  1  0.223  0.792  0.792  1.0
  H  H9  1  0.777  0.208  0.208  1.0
  Li  Li10  1  0.500  0.000  0.500  1.0
  Li  Li11  1  0.500  0.500  1.000  1.0
[/CIF]
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The compound described by LiAlH4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one H(1), one H(2), and four equivalent H(3) atoms to form LiH6 octahedra that share corners with six equivalent Al(1)H4 tetrahedra and edges with two equivalent Li(1)H6 octahedra. Al(1) is bonded to one H(1), one H(2), and two equivalent H(3) atoms to form AlH4 tetrahedra that share corners with six equivalent Li(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 45-63°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Al(1) atom. In the second H site, H(2) is bonded in a bent 120 degrees geometry to one Li(1) and one Al(1) atom. In the third H site, H(3) is bonded in a trigonal non-coplanar geometry to two equivalent Li(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiAlH4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.403
_cell_length_b   5.432
_cell_length_c   5.432
_cell_angle_alpha   74.172
_cell_angle_beta   60.178
_cell_angle_gamma   60.178
_symmetry_Int_Tables_number   1
_cell_volume   119.920
_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
  Al  Al0  1  0.077  0.673  0.673  1.0
  Al  Al1  1  0.923  0.327  0.327  1.0
  H  H2  1  0.215  0.330  0.740  1.0
  H  H3  1  0.785  0.260  0.670  1.0
  H  H4  1  0.785  0.670  0.260  1.0
  H  H5  1  0.215  0.740  0.330  1.0
  H  H6  1  0.306  0.208  0.208  1.0
  H  H7  1  0.694  0.792  0.792  1.0
  H  H8  1  0.223  0.792  0.792  1.0
  H  H9  1  0.777  0.208  0.208  1.0
  Li  Li10  1  0.500  0.000  0.500  1.0
  Li  Li11  1  0.500  0.500  1.000  1.0
[/CIF]
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