The structure described by K2LiAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to three equivalent H(1) and nine equivalent H(2) atoms to form KH12 cuboctahedra that share corners with three equivalent K(2)H12 cuboctahedra, corners with six equivalent K(1)H12 cuboctahedra, corners with three equivalent Li(1)H6 octahedra, faces with three equivalent K(1)H12 cuboctahedra, faces with four equivalent K(2)H12 cuboctahedra,  a faceface with one Al(1)H6 octahedra, faces with three equivalent Li(1)H6 octahedra, and faces with three equivalent Al(2)H6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second K site, K(2) is bonded to three equivalent H(2) and nine equivalent H(1) atoms to form KH12 cuboctahedra that share corners with three equivalent K(1)H12 cuboctahedra, corners with six equivalent K(2)H12 cuboctahedra, corners with three equivalent Al(2)H6 octahedra, faces with three equivalent K(2)H12 cuboctahedra, faces with four equivalent K(1)H12 cuboctahedra, faces with three equivalent Al(1)H6 octahedra, and faces with four equivalent Li(1)H6 octahedra. The corner-sharing octahedral tilt angles are 13°. Li(1) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form LiH6 octahedra that share corners with three equivalent K(1)H12 cuboctahedra, corners with three equivalent Al(1)H6 octahedra, faces with three equivalent K(1)H12 cuboctahedra, faces with four equivalent K(2)H12 cuboctahedra, and  a faceface with one Al(2)H6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 octahedra, faces with two equivalent K(1)H12 cuboctahedra, and faces with six equivalent K(2)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. In the second Al site, Al(2) is bonded to six equivalent H(2) atoms to form AlH6 octahedra that share corners with six equivalent K(2)H12 cuboctahedra, faces with six equivalent K(1)H12 cuboctahedra, and faces with two equivalent Li(1)H6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one K(1), three equivalent K(2), one Li(1), and one Al(1) atom. In the second H site, H(2) is bonded in a distorted L-shaped geometry to one K(2), three equivalent K(1), one Li(1), and one Al(2) atom. is represented by the CIF file [CIF]
data_K2LiAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.567
_cell_length_b   9.567
_cell_length_c   9.567
_cell_angle_alpha   33.714
_cell_angle_beta   33.714
_cell_angle_gamma   33.714
_symmetry_Int_Tables_number   1
_cell_volume   240.331
_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
  K  K0  1  0.127  0.127  0.127  1.0
  K  K1  1  0.873  0.873  0.873  1.0
  K  K2  1  0.287  0.287  0.287  1.0
  K  K3  1  0.713  0.713  0.713  1.0
  Li  Li4  1  0.408  0.408  0.408  1.0
  Li  Li5  1  0.592  0.592  0.592  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  0.188  0.188  0.735  1.0
  H  H9  1  0.188  0.735  0.188  1.0
  H  H10  1  0.735  0.188  0.188  1.0
  H  H11  1  0.265  0.812  0.812  1.0
  H  H12  1  0.812  0.812  0.265  1.0
  H  H13  1  0.812  0.265  0.812  1.0
  H  H14  1  0.395  0.395  0.828  1.0
  H  H15  1  0.395  0.828  0.395  1.0
  H  H16  1  0.605  0.172  0.605  1.0
  H  H17  1  0.605  0.605  0.172  1.0
  H  H18  1  0.172  0.605  0.605  1.0
  H  H19  1  0.828  0.395  0.395  1.0
[/CIF]
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The structure described by K2LiAlH6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent K sites. In the first K site, K(1) is bonded to three equivalent H(1) and nine equivalent H(2) atoms to form KH12 cuboctahedra that share corners with three equivalent K(2)H12 cuboctahedra, corners with six equivalent K(1)H12 cuboctahedra, corners with three equivalent Li(1)H6 octahedra, faces with three equivalent K(1)H12 cuboctahedra, faces with four equivalent K(2)H12 cuboctahedra,  a faceface with one Al(1)H6 octahedra, faces with three equivalent Li(1)H6 octahedra, and faces with three equivalent Al(2)H6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second K site, K(2) is bonded to three equivalent H(2) and nine equivalent H(1) atoms to form KH12 cuboctahedra that share corners with three equivalent K(1)H12 cuboctahedra, corners with six equivalent K(2)H12 cuboctahedra, corners with three equivalent Al(2)H6 octahedra, faces with three equivalent K(2)H12 cuboctahedra, faces with four equivalent K(1)H12 cuboctahedra, faces with three equivalent Al(1)H6 octahedra, and faces with four equivalent Li(1)H6 octahedra. The corner-sharing octahedral tilt angles are 13°. Li(1) is bonded to three equivalent H(1) and three equivalent H(2) atoms to form LiH6 octahedra that share corners with three equivalent K(1)H12 cuboctahedra, corners with three equivalent Al(1)H6 octahedra, faces with three equivalent K(1)H12 cuboctahedra, faces with four equivalent K(2)H12 cuboctahedra, and  a faceface with one Al(2)H6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to six equivalent H(1) atoms to form AlH6 octahedra that share corners with six equivalent Li(1)H6 octahedra, faces with two equivalent K(1)H12 cuboctahedra, and faces with six equivalent K(2)H12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. In the second Al site, Al(2) is bonded to six equivalent H(2) atoms to form AlH6 octahedra that share corners with six equivalent K(2)H12 cuboctahedra, faces with six equivalent K(1)H12 cuboctahedra, and faces with two equivalent Li(1)H6 octahedra. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one K(1), three equivalent K(2), one Li(1), and one Al(1) atom. In the second H site, H(2) is bonded in a distorted L-shaped geometry to one K(2), three equivalent K(1), one Li(1), and one Al(2) atom. is represented by the CIF file [CIF]
data_K2LiAlH6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.567
_cell_length_b   9.567
_cell_length_c   9.567
_cell_angle_alpha   33.714
_cell_angle_beta   33.714
_cell_angle_gamma   33.714
_symmetry_Int_Tables_number   1
_cell_volume   240.331
_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
  K  K0  1  0.127  0.127  0.127  1.0
  K  K1  1  0.873  0.873  0.873  1.0
  K  K2  1  0.287  0.287  0.287  1.0
  K  K3  1  0.713  0.713  0.713  1.0
  Li  Li4  1  0.408  0.408  0.408  1.0
  Li  Li5  1  0.592  0.592  0.592  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  0.188  0.188  0.735  1.0
  H  H9  1  0.188  0.735  0.188  1.0
  H  H10  1  0.735  0.188  0.188  1.0
  H  H11  1  0.265  0.812  0.812  1.0
  H  H12  1  0.812  0.812  0.265  1.0
  H  H13  1  0.812  0.265  0.812  1.0
  H  H14  1  0.395  0.395  0.828  1.0
  H  H15  1  0.395  0.828  0.395  1.0
  H  H16  1  0.605  0.172  0.605  1.0
  H  H17  1  0.605  0.605  0.172  1.0
  H  H18  1  0.172  0.605  0.605  1.0
  H  H19  1  0.828  0.395  0.395  1.0
[/CIF]
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