The compound described by Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent H(3), three equivalent H(1), and three equivalent H(2) atoms. Li(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form LiH6 octahedra that share corners with six equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. Al(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Li(1), and one Al(1) atom. In the second H site, H(2) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Li(1), and one Al(1) atom. In the third H site, H(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2LiAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.128
_cell_length_b   5.156
_cell_length_c   7.271
_cell_angle_alpha   90.000
_cell_angle_beta   89.968
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.233
_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
  Na  Na0  1  0.496  0.023  0.750  1.0
  Na  Na1  1  0.004  0.523  0.750  1.0
  Na  Na2  1  0.504  0.977  0.250  1.0
  Na  Na3  1  0.996  0.477  0.250  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Al  Al6  1  0.000  0.000  0.000  1.0
  Al  Al7  1  0.500  0.500  0.500  1.0
  H  H8  1  0.701  0.231  0.468  1.0
  H  H9  1  0.799  0.731  0.032  1.0
  H  H10  1  0.299  0.769  0.532  1.0
  H  H11  1  0.201  0.269  0.968  1.0
  H  H12  1  0.732  0.204  0.030  1.0
  H  H13  1  0.768  0.704  0.470  1.0
  H  H14  1  0.268  0.796  0.970  1.0
  H  H15  1  0.232  0.296  0.530  1.0
  H  H16  1  0.060  0.013  0.236  1.0
  H  H17  1  0.440  0.513  0.264  1.0
  H  H18  1  0.940  0.987  0.764  1.0
  H  H19  1  0.560  0.487  0.736  1.0
[/CIF]
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The compound described by Na2LiAlH6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. Na(1) is bonded in a 8-coordinate geometry to two equivalent H(3), three equivalent H(1), and three equivalent H(2) atoms. Li(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form LiH6 octahedra that share corners with six equivalent Al(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. Al(1) is bonded to two equivalent H(1), two equivalent H(2), and two equivalent H(3) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are three inequivalent H sites. In the first H site, H(1) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Li(1), and one Al(1) atom. In the second H site, H(2) is bonded in a 5-coordinate geometry to three equivalent Na(1), one Li(1), and one Al(1) atom. In the third H site, H(3) is bonded in a 4-coordinate geometry to two equivalent Na(1), one Li(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na2LiAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.128
_cell_length_b   5.156
_cell_length_c   7.271
_cell_angle_alpha   90.000
_cell_angle_beta   89.968
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.233
_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
  Na  Na0  1  0.496  0.023  0.750  1.0
  Na  Na1  1  0.004  0.523  0.750  1.0
  Na  Na2  1  0.504  0.977  0.250  1.0
  Na  Na3  1  0.996  0.477  0.250  1.0
  Li  Li4  1  0.000  0.000  0.500  1.0
  Li  Li5  1  0.500  0.500  0.000  1.0
  Al  Al6  1  0.000  0.000  0.000  1.0
  Al  Al7  1  0.500  0.500  0.500  1.0
  H  H8  1  0.701  0.231  0.468  1.0
  H  H9  1  0.799  0.731  0.032  1.0
  H  H10  1  0.299  0.769  0.532  1.0
  H  H11  1  0.201  0.269  0.968  1.0
  H  H12  1  0.732  0.204  0.030  1.0
  H  H13  1  0.768  0.704  0.470  1.0
  H  H14  1  0.268  0.796  0.970  1.0
  H  H15  1  0.232  0.296  0.530  1.0
  H  H16  1  0.060  0.013  0.236  1.0
  H  H17  1  0.440  0.513  0.264  1.0
  H  H18  1  0.940  0.987  0.764  1.0
  H  H19  1  0.560  0.487  0.736  1.0
[/CIF]
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