The material described by LaAlH6 crystallizes in the trigonal R-3m space group. La(1) is bonded to twelve equivalent H(1) atoms to form LaH12 cuboctahedra that share corners with six equivalent Al(1)H6 octahedra, edges with six equivalent La(1)H12 cuboctahedra, and faces with two equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles are 41°. Al(1) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent La(1)H12 cuboctahedra and faces with two equivalent La(1)H12 cuboctahedra. H(1) is bonded in a distorted single-bond geometry to two equivalent La(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.307
_cell_length_b   4.307
_cell_length_c   4.307
_cell_angle_alpha   98.302
_cell_angle_beta   98.302
_cell_angle_gamma   98.302
_symmetry_Int_Tables_number   1
_cell_volume   77.111
_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
  La  La0  1  0.500  0.500  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.292  0.940  0.292  1.0
  H  H3  1  0.292  0.292  0.940  1.0
  H  H4  1  0.940  0.292  0.292  1.0
  H  H5  1  0.708  0.060  0.708  1.0
  H  H6  1  0.708  0.708  0.060  1.0
  H  H7  1  0.060  0.708  0.708  1.0
[/CIF]
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The material described by LaAlH6 crystallizes in the trigonal R-3m space group. La(1) is bonded to twelve equivalent H(1) atoms to form LaH12 cuboctahedra that share corners with six equivalent Al(1)H6 octahedra, edges with six equivalent La(1)H12 cuboctahedra, and faces with two equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles are 41°. Al(1) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent La(1)H12 cuboctahedra and faces with two equivalent La(1)H12 cuboctahedra. H(1) is bonded in a distorted single-bond geometry to two equivalent La(1) and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.307
_cell_length_b   4.307
_cell_length_c   4.307
_cell_angle_alpha   98.302
_cell_angle_beta   98.302
_cell_angle_gamma   98.302
_symmetry_Int_Tables_number   1
_cell_volume   77.111
_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
  La  La0  1  0.500  0.500  0.500  1.0
  Al  Al1  1  0.000  0.000  0.000  1.0
  H  H2  1  0.292  0.940  0.292  1.0
  H  H3  1  0.292  0.292  0.940  1.0
  H  H4  1  0.940  0.292  0.292  1.0
  H  H5  1  0.708  0.060  0.708  1.0
  H  H6  1  0.708  0.708  0.060  1.0
  H  H7  1  0.060  0.708  0.708  1.0
[/CIF]
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